Unscaled vibrational frequencies calculated at MP2/6-31G* are generally lower than
frequencies calculated at HF/6-31G*.
This page lists vibrational modes for which that is
true,
which may be a warning of a vibrational mode for which the harmonic assumption is poor,
or the calculation at HF or MP2 is a poor description of the molecule.
The vibrational numbering may not align for all calculations.
This will result in some molecules listed here for which the vibrational frequency calculations are reasonable.
Click on an entry for a comparison of all the vibrational frequencies for that molecule at HF/6-31G* and MP2/6-31G*.
Formula |
Name |
Mode Number |
Symmetry |
Frequency (cm-1) |
IR Intensity (km mol-1) |
Reduced mass |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
H2+ |
Hydrogen cation |
1 |
Σg |
2151 |
2995 |
0.7181 |
0.00 |
6.93 |
0.0000 |
1.01 |
1.01 |
1.0000 |
LiH+ |
lithium hydride cation |
1 |
Σ |
359 |
1560 |
0.2301 |
33.08 |
42.27 |
0.7826 |
1.13 |
1.13 |
1.0000 |
HeLi+ |
Helium Lithium cation |
1 |
Σ |
173 |
207 |
0.8345 |
55.59 |
55.40 |
1.0034 |
4.74 |
4.74 |
1.0000 |
NeH |
neon hydrogen |
1 |
Σ |
46 |
64 |
0.7159 |
0.00 |
0.00 |
0.1458 |
1.06 |
1.06 |
1.0000 |
NaH+ |
sodium hydride cation |
1 |
Σ |
229 |
1337 |
0.1716 |
6.61 |
57013.14 |
0.0001 |
1.05 |
1.05 |
1.0000 |
HCl- |
hydrogen chloride anion |
1 |
Σ |
70 |
90 |
0.7737 |
2.37 |
11.77 |
0.2013 |
1.04 |
1.04 |
1.0000 |
CuH |
Copper monohydride |
1 |
Σ |
1783 |
2302 |
0.7745 |
420.27 |
431.75 |
0.9734 |
1.02 |
1.02 |
1.0000 |
HBr- |
hydrogen bromide anion |
1 |
Σ |
150 |
193 |
0.7771 |
10.47 |
31.54 |
0.3319 |
1.02 |
1.02 |
1.0000 |
Li2+ |
lithium diatomic cation |
1 |
Σg |
260 |
325 |
0.8012 |
0.00 |
1.23 |
0.0000 |
7.02 |
7.02 |
1.0000 |
LiBe |
Lithium Beryllium |
1 |
Σ |
238 |
313 |
0.7594 |
66.55 |
173.70 |
0.3831 |
7.77 |
7.77 |
1.0000 |
Be2- |
Beryllium diatomic anion |
1 |
Σg |
357 |
505 |
0.7075 |
0.00 |
0.00 |
|
9.01 |
9.01 |
1.0000 |
Be2 |
Beryllium diatomic |
1 |
Σg |
36 |
694 |
0.0524 |
0.00 |
0.00 |
|
9.01 |
9.01 |
1.0000 |
B2 |
Boron diatomic |
1 |
Σg |
904 |
1353 |
0.6683 |
0.00 |
0.00 |
|
11.01 |
11.01 |
1.0000 |
B2+ |
Boron diatomic cation |
1 |
Σg |
403 |
1501 |
0.2686 |
0.00 |
0.00 |
|
11.01 |
11.01 |
1.0000 |
BC- |
boron monocarbide anion |
1 |
Σ |
1425 |
1657 |
0.8600 |
39.17 |
4.89 |
8.0132 |
11.46 |
11.46 |
1.0000 |
BC+ |
boron monocarbide cation |
1 |
Σ |
448 |
1647 |
0.2720 |
0.28 |
640.87 |
0.0004 |
11.46 |
11.46 |
1.0000 |
CN |
Cyano radical |
1 |
Σ |
1982 |
2863 |
0.6923 |
13.46 |
20.37 |
0.6607 |
12.85 |
12.85 |
1.0000 |
BN- |
boron nitride anion |
1 |
Σ |
1616 |
2218 |
0.7287 |
83.27 |
198.08 |
0.4204 |
12.15 |
12.15 |
1.0000 |
BN+ |
boron nitride cation |
1 |
Σ |
1535 |
2576 |
0.5957 |
46.36 |
2705.50 |
0.0171 |
12.15 |
12.15 |
1.0000 |
BeN- |
Beryllium mononitride anion |
1 |
Σ |
1379 |
3103 |
0.4445 |
271.51 |
149201.00 |
0.0018 |
10.47 |
10.47 |
1.0000 |
BeN+ |
Beryllium mononitride cation |
1 |
Σ |
886 |
1188 |
0.7460 |
1.02 |
258.98 |
0.0039 |
10.47 |
10.47 |
1.0000 |
CO+ |
carbon monoxide cation |
1 |
Σ |
2392 |
2887 |
0.8287 |
4.48 |
629.11 |
0.0071 |
13.44 |
13.44 |
1.0000 |
NO |
Nitric oxide |
1 |
Σ |
2221 |
3913 |
0.5676 |
69.50 |
2715.47 |
0.0256 |
14.87 |
14.87 |
1.0000 |
FO |
Oxygen monofluoride |
1 |
Σ |
1175 |
1544 |
0.7612 |
37.34 |
119.54 |
0.3123 |
17.24 |
17.24 |
1.0000 |
FO+ |
fluorine monoxide cation |
1 |
Σ |
1340 |
1745 |
0.7676 |
89.82 |
172.40 |
0.5210 |
17.24 |
17.24 |
1.0000 |
Ne2 |
Neon diatomic |
1 |
Σg |
78 |
105 |
0.7373 |
0.00 |
0.00 |
|
19.99 |
19.99 |
1.0000 |
LiNe+ |
Lithium Neon cation |
1 |
Σ |
258 |
289 |
0.8940 |
112.98 |
112.16 |
1.0073 |
8.44 |
8.44 |
1.0000 |
NaF+ |
sodium fluoride cation |
1 |
Σ |
158 |
180 |
0.8801 |
20.93 |
22.97 |
0.9115 |
20.62 |
20.62 |
1.0000 |
NaBe |
Sodium Beryllium |
1 |
Σ |
124 |
154 |
0.8068 |
5.57 |
41.65 |
0.1338 |
10.87 |
10.87 |
1.0000 |
NaO- |
sodium oxide anion |
1 |
Σ |
384 |
797 |
0.4812 |
109.93 |
311.24 |
0.3532 |
18.28 |
18.28 |
1.0000 |
NaO+ |
sodium oxide cation |
1 |
Σ |
58 |
89 |
0.6461 |
21.81 |
22.45 |
0.9712 |
18.28 |
18.28 |
1.0000 |
Na2+ |
sodium diatomic cation |
1 |
Σg |
121 |
431 |
0.2807 |
0.00 |
0.01 |
0.0000 |
22.99 |
22.99 |
1.0000 |
MgO |
magnesium oxide |
1 |
Σ |
768 |
1071 |
0.7170 |
115.76 |
1148.53 |
0.1008 |
18.45 |
18.45 |
1.0000 |
LiMg |
Lithium magnesium |
1 |
Σ |
95 |
109 |
0.8741 |
1.28 |
18.07 |
0.0708 |
8.35 |
8.35 |
1.0000 |
NaMg |
Sodium Magnesium |
1 |
Σ |
4 |
18 |
0.2044 |
0.00 |
0.07 |
0.0060 |
23.47 |
23.47 |
1.0000 |
Mg2- |
magnesium diatomic anion |
1 |
Σg |
79 |
158 |
0.5031 |
0.00 |
0.00 |
|
23.99 |
23.99 |
1.0000 |
MgN |
Magnesium Nitride |
1 |
Σ |
13 |
565 |
0.0226 |
0.01 |
40.13 |
0.0002 |
16.54 |
16.54 |
1.0000 |
BAl |
Boron Aluminum |
1 |
Σ |
649 |
760 |
0.8547 |
119.41 |
40.45 |
2.9520 |
13.29 |
13.29 |
1.0000 |
AlO+ |
aluminum monoxide cation |
1 |
Σ |
805 |
1352 |
0.5957 |
116.48 |
590.24 |
0.1973 |
18.85 |
18.85 |
1.0000 |
Al2 |
Aluminum diatomic |
1 |
Σg |
316 |
362 |
0.8740 |
0.00 |
0.00 |
|
26.98 |
26.98 |
1.0000 |
SiC- |
silicon monocarbide anion |
1 |
Σ |
766 |
934 |
0.8198 |
8.10 |
36.46 |
0.2221 |
14.48 |
14.48 |
1.0000 |
SiN |
Silicon nitride |
1 |
Σ |
915 |
1477 |
0.6196 |
41.88 |
359.23 |
0.1166 |
16.80 |
16.80 |
1.0000 |
SiN+ |
silicon mononitride cation |
1 |
Σ |
601 |
1241 |
0.4845 |
30.69 |
605.32 |
0.0507 |
16.80 |
16.80 |
1.0000 |
SiP |
Silicon monophosphide |
1 |
Σ |
468 |
1336 |
0.3505 |
0.03 |
65800.80 |
0.0000 |
29.32 |
29.32 |
1.0000 |
CP |
Carbon monophosphide |
1 |
Σ |
1011 |
1542 |
0.6552 |
2.36 |
1.49 |
1.5892 |
14.48 |
14.48 |
1.0000 |
PO |
Phosphorus monoxide |
1 |
Σ |
1404 |
4103 |
0.3422 |
68.36 |
91804.09 |
0.0007 |
19.15 |
19.15 |
1.0000 |
PN- |
phosphorus nitride anion |
1 |
Σ |
877 |
1312 |
0.6686 |
52.97 |
41.42 |
1.2787 |
16.88 |
16.88 |
1.0000 |
PN+ |
phosphorus nitride cation |
1 |
Σ |
758 |
1512 |
0.5010 |
66.96 |
72.35 |
0.9255 |
16.88 |
16.88 |
1.0000 |
BP |
Boron monophosphide |
1 |
Σ |
1008 |
1157 |
0.8715 |
7.49 |
120.58 |
0.0621 |
13.25 |
13.25 |
1.0000 |
AlP |
Aluminum monophosphide |
1 |
Σ |
404 |
484 |
0.8344 |
0.28 |
4.14 |
0.0667 |
28.70 |
28.70 |
1.0000 |
CS+ |
carbon monosulfide cation |
1 |
Σ |
1248 |
1454 |
0.8582 |
3.21 |
51.64 |
0.0622 |
14.47 |
14.47 |
1.0000 |
NS- |
nitrogen sulfide anion |
1 |
Σ |
863 |
1046 |
0.8249 |
50.85 |
0.17 |
291.7562 |
16.90 |
16.90 |
1.0000 |
NS |
Mononitrogen monosulfide |
1 |
Σ |
894 |
1486 |
0.6016 |
23.57 |
84.12 |
0.2802 |
16.90 |
16.90 |
1.0000 |
AlS |
Aluminum sulfide |
1 |
Σ |
615 |
707 |
0.8700 |
8.12 |
54.19 |
0.1499 |
29.06 |
29.06 |
1.0000 |
AlS+ |
aluminum monosulfide cation |
1 |
Σ |
567 |
730 |
0.7767 |
0.02 |
43.81 |
0.0005 |
29.06 |
29.06 |
1.0000 |
PS |
phosphorus sulfide |
1 |
Σ |
547 |
1040 |
0.5262 |
0.05 |
1208.57 |
0.0000 |
31.46 |
31.46 |
1.0000 |
SiS+ |
silicon monosulfide cation |
1 |
Σ |
690 |
925 |
0.7460 |
0.23 |
163.19 |
0.0014 |
29.71 |
29.71 |
1.0000 |
SO- |
sulfur monoxide anion |
1 |
Σ |
736 |
1157 |
0.6360 |
39.62 |
6.91 |
5.7310 |
19.19 |
19.19 |
1.0000 |
CCl- |
carbon monochloride anion |
1 |
Σ |
272 |
444 |
0.6138 |
127.71 |
94.39 |
1.3530 |
14.42 |
14.42 |
1.0000 |
LiCl+ |
lithium chloride cation |
1 |
Σ |
286 |
320 |
0.8921 |
140.43 |
134.94 |
1.0407 |
8.10 |
8.10 |
1.0000 |
NaCl+ |
sodium chloride cation |
1 |
Σ |
137 |
159 |
0.8612 |
33.09 |
32.10 |
1.0309 |
26.60 |
26.60 |
1.0000 |
ClF- |
clorine monofluoride anion |
1 |
Σ |
84 |
470 |
0.1786 |
20.38 |
11.87 |
1.7166 |
22.64 |
22.64 |
1.0000 |
NCl- |
nitrogen monochloride anion |
1 |
Σ |
375 |
581 |
0.6457 |
104.50 |
27.63 |
3.7818 |
16.90 |
16.90 |
1.0000 |
NCl+ |
nitrogen monochloride cation |
1 |
Σ |
748 |
1823 |
0.4101 |
2.24 |
1888.46 |
0.0012 |
16.90 |
16.90 |
1.0000 |
AlCl- |
aluminum monochloride anion |
1 |
Σ |
308 |
350 |
0.8803 |
115.35 |
94.52 |
1.2203 |
29.96 |
29.96 |
1.0000 |
BeCl- |
beryllium monochloride anion |
1 |
Σ |
447 |
530 |
0.8432 |
124.77 |
90.88 |
1.3729 |
10.63 |
10.63 |
1.0000 |
MgCl- |
magnesium monochloride anion |
1 |
Σ |
285 |
322 |
0.8856 |
74.21 |
53.41 |
1.3896 |
27.50 |
27.50 |
1.0000 |
ClO- |
chlorine monoxide anion |
1 |
Σ |
519 |
708 |
0.7329 |
48.32 |
0.65 |
73.9118 |
19.28 |
19.28 |
1.0000 |
ClO+ |
chlorine monoxide cation |
1 |
Σ |
1031 |
1391 |
0.7410 |
160.79 |
0.01 |
12862.9000 |
19.28 |
19.28 |
1.0000 |
BCl- |
boron monochloride anion |
1 |
Σ |
269 |
433 |
0.6225 |
171.90 |
143.38 |
1.1988 |
13.17 |
13.17 |
1.0000 |
Ar2 |
Argon diatomic |
1 |
Σg |
8 |
16 |
0.5156 |
0.00 |
0.00 |
|
39.96 |
39.96 |
1.0000 |
Ca2 |
Calcium diatomic |
1 |
Σg |
2 |
21 |
0.1156 |
0.00 |
0.00 |
|
39.96 |
39.96 |
1.0000 |
TiO |
Titanium monoxide |
1 |
Σ |
1137 |
1290 |
0.8816 |
267.38 |
976.28 |
0.2739 |
19.19 |
19.19 |
1.0000 |
VO |
Vanadium monoxide |
1 |
Σ |
597 |
2218 |
0.2690 |
20.64 |
13856.59 |
0.0015 |
19.13 |
19.13 |
1.0000 |
CuCl |
Copper monochloride |
1 |
Σ |
382 |
474 |
0.8051 |
42.05 |
54.95 |
0.7652 |
41.57 |
41.57 |
1.0000 |
Cu2 |
Copper diatomic |
1 |
Σg |
304 |
406 |
0.7480 |
0.00 |
0.00 |
|
62.93 |
62.93 |
1.0000 |
CuF |
Copper monofluoride |
1 |
Σ |
665 |
836 |
0.7955 |
88.95 |
118.93 |
0.7479 |
22.67 |
22.67 |
1.0000 |
ZnO |
zinc monoxide |
1 |
Σ |
673 |
1001 |
0.6725 |
49.30 |
391.67 |
0.1259 |
18.82 |
18.82 |
1.0000 |
GaO |
Gallium monoxide |
1 |
Σ |
631 |
707 |
0.8929 |
51.28 |
1.12 |
45.6054 |
18.70 |
18.70 |
1.0000 |
GaS |
Gallium monosulfide |
1 |
Σ |
435 |
573 |
0.7596 |
0.96 |
43.30 |
0.0223 |
38.52 |
38.52 |
1.0000 |
GaP |
Gallium monophosphide |
1 |
Σ |
326 |
389 |
0.8377 |
2.01 |
7.57 |
0.2651 |
37.35 |
37.35 |
1.0000 |
GaN |
Gallium mononitride |
1 |
Σ |
541 |
696 |
0.7782 |
11.82 |
224.76 |
0.0526 |
16.18 |
16.18 |
1.0000 |
AlGa |
Aluminum Gallium |
1 |
Σ |
218 |
252 |
0.8667 |
0.01 |
0.38 |
0.0162 |
32.56 |
32.56 |
1.0000 |
SiSe+ |
Silicon Monoselenide cation |
1 |
Σ |
572 |
771 |
0.7418 |
7.14 |
237.01 |
0.0301 |
33.65 |
33.65 |
1.0000 |
SeO- |
selenium monoxide anion |
1 |
Σ |
588 |
887 |
0.6630 |
0.17 |
91.84 |
0.0018 |
18.46 |
18.46 |
1.0000 |
BrCl+ |
bromine chloride cation |
1 |
Σ |
492 |
605 |
0.8130 |
19.00 |
40.11 |
0.4737 |
42.18 |
42.18 |
1.0000 |
BrF- |
bromine fluoride anion |
1 |
Σ |
93 |
495 |
0.1879 |
13.10 |
138.08 |
0.0949 |
22.28 |
22.28 |
1.0000 |
NBr |
nitrogen monobromide |
1 |
Σ |
594 |
729 |
0.8150 |
38.93 |
56.98 |
0.6833 |
15.98 |
15.98 |
1.0000 |
BrO- |
Bromine monoxide anion |
1 |
Σ |
493 |
644 |
0.7649 |
9.78 |
15.88 |
0.6159 |
18.48 |
18.48 |
1.0000 |
BrO |
Bromine monoxide |
1 |
Σ |
638 |
787 |
0.8116 |
2.54 |
4.41 |
0.5758 |
18.48 |
18.48 |
1.0000 |
BrO+ |
Bromine monoxide cation |
1 |
Σ |
760 |
1262 |
0.6027 |
173.20 |
7.16 |
24.2009 |
18.48 |
18.48 |
1.0000 |
Formula |
Name |
Mode Number |
Symmetry |
Frequency (cm-1) |
IR Intensity (km mol-1) |
Reduced mass |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
H2S- |
Hydrogen sulfide anion |
3 |
A' |
75 |
243 |
0.3089 |
16.75 |
26.83 |
0.6243 |
1.06 |
1.04 |
1.0128 |
H2Ar |
H2 Ar dimer |
3 |
Π |
36 |
82 |
0.4384 |
0.00 |
0.00 |
0.6364 |
1.01 |
1.01 |
0.9999 |
H2Ar |
H2 Ar dimer |
3 |
Π |
36 |
82 |
0.4384 |
0.00 |
0.00 |
0.6364 |
1.01 |
1.01 |
0.9999 |
H2Ar |
H2 Ar dimer |
2 |
Σ |
30 |
51 |
0.5851 |
0.00 |
0.02 |
0.2019 |
1.06 |
1.06 |
1.0000 |
HCN+ |
hydrogen cyanide cation |
2 |
Σ |
2084 |
2959 |
0.7042 |
47.83 |
335.60 |
0.1425 |
5.53 |
1.25 |
4.4224 |
HCN+ |
hydrogen cyanide cation |
1 |
Σ |
3420 |
3969 |
0.8616 |
261.49 |
1.02 |
256.6901 |
1.17 |
4.24 |
0.2760 |
HNC+ |
hydrogen isocyanide cation |
2 |
Σ |
2177 |
2813 |
0.7737 |
26.66 |
55.79 |
0.4778 |
6.52 |
3.79 |
1.7223 |
HNC+ |
hydrogen isocyanide cation |
3 |
Π |
682 |
791 |
0.8633 |
165.76 |
168.00 |
0.9866 |
1.30 |
1.31 |
0.9935 |
HNC+ |
hydrogen isocyanide cation |
3 |
Π |
682 |
791 |
0.8633 |
165.76 |
168.00 |
0.9866 |
1.30 |
1.31 |
0.9935 |
NNH |
Dinitrogen monohydride |
2 |
A' |
2053 |
2827 |
0.7261 |
23.93 |
69.54 |
0.3441 |
11.95 |
1.71 |
6.9675 |
HNO+ |
Nitrosyl hydride cation |
1 |
A' |
3153 |
5303 |
0.5945 |
275.34 |
15141.45 |
0.0182 |
1.07 |
12.43 |
0.0864 |
HNO+ |
Nitrosyl hydride cation |
2 |
A' |
2037 |
2965 |
0.6869 |
34.70 |
396.09 |
0.0876 |
10.04 |
1.06 |
9.4460 |
NOH+ |
O-protonated nitric oxide |
2 |
A' |
1897 |
2166 |
0.8758 |
90.37 |
962.40 |
0.0939 |
12.95 |
14.32 |
0.9045 |
COH+ |
Carbon Monoxide, protonated |
3 |
Π |
126 |
317 |
0.3965 |
317.01 |
296.26 |
1.0700 |
1.27 |
1.27 |
0.9994 |
COH+ |
Carbon Monoxide, protonated |
3 |
Π |
126 |
317 |
0.3965 |
317.01 |
296.26 |
1.0700 |
1.27 |
1.27 |
0.9994 |
FHF- |
Hydrogen difluoride anion |
2 |
Σu |
1363 |
1606 |
0.8485 |
3073.70 |
2681.59 |
1.1462 |
1.03 |
1.03 |
1.0000 |
HCP+ |
Phosphaethyne cation |
3 |
Π |
593 |
751 |
0.7899 |
77.66 |
12.11 |
6.4114 |
1.23 |
1.23 |
0.9997 |
HCP+ |
Phosphaethyne cation |
2 |
Σ |
1072 |
1234 |
0.8681 |
0.49 |
4.00 |
0.1222 |
7.58 |
7.10 |
1.0677 |
HNS- |
Sulfur imide anion |
3 |
A' |
774 |
871 |
0.8888 |
17.00 |
37.93 |
0.4483 |
13.34 |
14.65 |
0.9105 |
HCS |
Thioformyl radical |
2 |
A' |
1032 |
1609 |
0.6419 |
0.90 |
296.82 |
0.0030 |
7.07 |
8.69 |
0.8135 |
HOCl+ |
hypochlorous acid cation |
2 |
A' |
1377 |
1957 |
0.7037 |
222.30 |
33743.62 |
0.0066 |
1.10 |
2.82 |
0.3919 |
HOCl+ |
hypochlorous acid cation |
3 |
A' |
1087 |
1326 |
0.8203 |
9.65 |
4789.50 |
0.0020 |
14.04 |
1.54 |
9.1099 |
HOBr+ |
Hypobromous acid cation |
3 |
A' |
851 |
1006 |
0.8458 |
36.99 |
1.24 |
29.8987 |
15.20 |
6.71 |
2.2639 |
C3 |
carbon trimer |
3 |
Πu |
153 |
176 |
0.8704 |
2.13 |
20.17 |
0.1058 |
12.00 |
12.00 |
1.0000 |
C3 |
carbon trimer |
3 |
Πu |
153 |
176 |
0.8704 |
2.13 |
20.17 |
0.1058 |
12.00 |
12.00 |
1.0000 |
C3+ |
carbon trimer cation |
3 |
Πu |
145i |
290 |
-0.4999 |
17.74 |
1.28 |
13.8740 |
12.00 |
12.00 |
1.0000 |
C3+ |
carbon trimer cation |
3 |
Πu |
145i |
290 |
-0.4999 |
17.74 |
1.28 |
13.8740 |
12.00 |
12.00 |
1.0000 |
C3+ |
carbon trimer cation |
2 |
Σu |
2496 |
2909 |
0.8580 |
3932.18 |
9050.54 |
0.4345 |
12.00 |
12.00 |
1.0000 |
NCN |
Cyanoimidogen |
3 |
Πu |
376 |
501 |
0.7506 |
13.67 |
24.22 |
0.5646 |
12.54 |
12.54 |
1.0000 |
NCN |
Cyanoimidogen |
3 |
Πu |
376 |
501 |
0.7506 |
13.67 |
24.22 |
0.5646 |
12.54 |
12.54 |
1.0000 |
LiCN |
lithium cyanide |
3 |
A' |
107 |
220 |
0.4863 |
30.55 |
20.40 |
1.4976 |
10.32 |
10.57 |
0.9764 |
N3 |
azide radical |
2 |
Σu |
1705 |
6209 |
0.2746 |
654.41 |
0.00 |
|
14.00 |
14.00 |
1.0000 |
CO2+ |
Carbon dioxide cation |
3 |
Πu |
426 |
580 |
0.7356 |
41.87 |
32.69 |
1.2807 |
12.88 |
12.88 |
1.0000 |
N2O- |
Nitrous oxide anion |
1 |
A' |
1434 |
3032 |
0.4728 |
69.14 |
1231.17 |
0.0562 |
14.03 |
14.01 |
1.0014 |
N2O- |
Nitrous oxide anion |
3 |
A' |
555 |
717 |
0.7735 |
6.97 |
26.03 |
0.2679 |
14.53 |
14.44 |
1.0062 |
N2O+ |
Nitrous oxide cation |
1 |
Σ |
2140 |
3290 |
0.6504 |
1.06 |
56.88 |
0.0187 |
14.00 |
14.01 |
0.9996 |
N2O+ |
Nitrous oxide cation |
3 |
Π |
509 |
643 |
0.7917 |
3.58 |
1.73 |
2.0709 |
14.24 |
14.23 |
1.0002 |
N2O+ |
Nitrous oxide cation |
3 |
Π |
421 |
500 |
0.8433 |
4.53 |
2.21 |
2.0490 |
14.24 |
14.23 |
1.0002 |
O3- |
Ozone anion |
3 |
B2 |
926i |
158 |
-5.8570 |
3110.40 |
13247.90 |
0.2348 |
15.99 |
15.99 |
1.0000 |
O3- |
Ozone anion |
1 |
A1 |
1221 |
1368 |
0.8926 |
2.14 |
5.85 |
0.3664 |
15.99 |
15.99 |
1.0000 |
O3 |
Ozone |
3 |
B2 |
1454 |
2379 |
0.6112 |
786.17 |
1482.27 |
0.5304 |
15.99 |
15.99 |
1.0000 |
O3+ |
Ozone cation |
3 |
B2 |
1207 |
2986 |
0.4043 |
614.36 |
203.60 |
3.0175 |
15.99 |
15.99 |
1.0000 |
NO2 |
Nitrogen dioxide |
3 |
B2 |
1881 |
2272 |
0.8279 |
757.20 |
1971.90 |
0.3840 |
14.62 |
14.62 |
0.9995 |
LiO2 |
Lithium dioxide |
3 |
B2 |
529 |
2495 |
0.2120 |
1.63 |
260057.90 |
0.0000 |
10.75 |
10.56 |
1.0182 |
BO2+ |
Boron dioxide cation |
3 |
Πu |
178 |
333 |
0.5355 |
48.08 |
150.59 |
0.3193 |
11.96 |
11.96 |
1.0000 |
BO2+ |
Boron dioxide cation |
3 |
Πu |
178 |
333 |
0.5355 |
48.08 |
150.59 |
0.3193 |
11.96 |
11.96 |
1.0000 |
BO2+ |
Boron dioxide cation |
2 |
Σu |
938 |
1244 |
0.7543 |
4597.61 |
3001.15 |
1.5320 |
11.96 |
11.96 |
1.0000 |
NCO |
isocyanato radical |
1 |
Σ |
1959 |
2509 |
0.7805 |
20.16 |
1008.36 |
0.0200 |
12.73 |
13.00 |
0.9796 |
NaCN |
Sodium Cyanide |
3 |
A' |
148 |
198 |
0.7489 |
10.30 |
2.90 |
3.5523 |
13.26 |
13.32 |
0.9957 |
NaO2 |
Sodium superoxide |
3 |
B2 |
372 |
7604 |
0.0489 |
0.67 |
0.00 |
|
16.58 |
16.63 |
0.9973 |
SiC2 |
Silicon dicarbide |
3 |
B2 |
338i |
159 |
-2.1270 |
72.63 |
121.40 |
0.5983 |
12.66 |
12.69 |
0.9973 |
CS2+ |
Carbon disulfide cation |
3 |
Πu |
311 |
362 |
0.8569 |
0.66 |
2.07 |
0.3175 |
13.31 |
13.31 |
1.0000 |
OCS+ |
Carbonyl sulfide cation |
1 |
Σ |
2361 |
3118 |
0.7572 |
209.49 |
2764.13 |
0.0758 |
13.41 |
13.23 |
1.0133 |
Na2S |
Sodium sulfide |
2 |
A1 |
9 |
80 |
0.1186 |
83.08 |
21.93 |
3.7878 |
27.29 |
25.03 |
1.0903 |
Na2S |
Sodium sulfide |
1 |
A1 |
290 |
330 |
0.8788 |
2.73 |
10.33 |
0.2640 |
23.18 |
25.10 |
0.9233 |
SO2+ |
Sulfur dioxide cation |
3 |
B2 |
1845 |
3922 |
0.4705 |
874.03 |
42935.23 |
0.0204 |
20.65 |
20.84 |
0.9911 |
Li2S |
dilithium sulfide |
2 |
A1 |
54 |
136 |
0.4006 |
125.85 |
63.90 |
1.9694 |
8.87 |
8.30 |
1.0690 |
S3- |
Sulfur trimer anion |
3 |
B2 |
519 |
798 |
0.6499 |
959.81 |
25.72 |
37.3121 |
31.97 |
31.97 |
1.0000 |
S3+ |
Sulfur trimer cation |
3 |
B2 |
675 |
788 |
0.8571 |
222.62 |
0.74 |
299.1868 |
31.97 |
31.97 |
1.0000 |
S3+ |
Sulfur trimer cation |
1 |
A1 |
709 |
809 |
0.8757 |
0.92 |
12.95 |
0.0708 |
31.97 |
31.97 |
1.0000 |
S3+ |
Sulfur trimer cation |
2 |
A1 |
234 |
266 |
0.8804 |
4.24 |
2.23 |
1.9042 |
31.97 |
31.97 |
1.0000 |
SF2- |
sulfur difluoride anion |
2 |
Σu |
475 |
563 |
0.8432 |
675.27 |
507.48 |
1.3306 |
24.37 |
24.37 |
1.0000 |
NNS |
Nitrogen sulfide |
2 |
Σ |
586 |
845 |
0.6937 |
44.93 |
28.19 |
1.5938 |
18.99 |
18.87 |
1.0062 |
SNO |
Nitrogen oxide sulfide |
3 |
A' |
466 |
553 |
0.8433 |
5.48 |
1.98 |
2.7670 |
16.17 |
16.40 |
0.9864 |
SNO |
Nitrogen oxide sulfide |
2 |
A' |
811 |
932 |
0.8700 |
22.06 |
12.18 |
1.8110 |
18.45 |
18.21 |
1.0130 |
NSO |
sulfinyl amidogen |
2 |
A' |
745 |
1087 |
0.6854 |
8.81 |
197.10 |
0.0447 |
16.07 |
15.36 |
1.0456 |
NSO |
sulfinyl amidogen |
1 |
A' |
1145 |
1285 |
0.8911 |
4.93 |
284.17 |
0.0173 |
19.34 |
19.80 |
0.9771 |
CCl2- |
dichloromethylene anion |
3 |
B2 |
332 |
477 |
0.6945 |
451.65 |
270.31 |
1.6709 |
13.99 |
13.98 |
1.0006 |
ClCO |
carbonyl monochloride |
3 |
A' |
194 |
380 |
0.5090 |
83.93 |
32.77 |
2.5607 |
18.71 |
18.86 |
0.9920 |
ClCO |
carbonyl monochloride |
2 |
A' |
576 |
646 |
0.8922 |
66.73 |
148.31 |
0.4499 |
13.25 |
13.25 |
1.0006 |
OClO- |
Chlorine dioxide anion |
1 |
A1 |
699 |
884 |
0.7904 |
7.64 |
38.83 |
0.1968 |
18.85 |
18.43 |
1.0229 |
ClOO |
chloroperoxy radical |
2 |
A' |
715 |
1092 |
0.6543 |
18.30 |
33.35 |
0.5488 |
17.47 |
17.03 |
1.0259 |
ClOO |
chloroperoxy radical |
1 |
A' |
1191 |
1729 |
0.6892 |
24.25 |
139.55 |
0.1738 |
16.07 |
18.09 |
0.8884 |
Cl3- |
trichloride anion |
2 |
Σu |
48 |
292 |
0.1636 |
975.99 |
470.37 |
2.0749 |
34.97 |
34.97 |
1.0000 |
FClO |
chlorosyl fluoride |
1 |
A' |
1008 |
1263 |
0.7984 |
69.72 |
47.63 |
1.4639 |
19.23 |
19.50 |
0.9860 |
ClSO |
Sulfur chloride oxide |
1 |
A' |
1031 |
1593 |
0.6475 |
51.39 |
768.61 |
0.0669 |
18.99 |
19.19 |
0.9893 |
KCN |
Potassium cyanide |
3 |
A' |
147 |
202 |
0.7304 |
6.82 |
1.32 |
5.1529 |
13.06 |
13.27 |
0.9841 |
ZnCN |
Zinc monocyanide |
1 |
Σ |
2476 |
3684 |
0.6723 |
18.32 |
1111.03 |
0.0165 |
12.80 |
12.81 |
0.9989 |
AsO2 |
Aresenic dioxide |
3 |
B2 |
1312 |
6549 |
0.2004 |
1064.19 |
1454910.00 |
0.0007 |
19.90 |
20.22 |
0.9843 |
SeO2+ |
Selenium dioxide cation |
3 |
B2 |
1045 |
1867 |
0.5598 |
422.06 |
832.16 |
0.5072 |
19.56 |
20.11 |
0.9728 |
Br3- |
tribromide anion |
2 |
Σu |
142 |
218 |
0.6516 |
394.00 |
219.66 |
1.7937 |
78.92 |
78.92 |
1.0000 |
BrOO |
Bromine dioxide |
2 |
A' |
71 |
1007 |
0.0708 |
0.13 |
65.28 |
0.0021 |
17.91 |
17.02 |
1.0521 |
BrOO |
Bromine dioxide |
3 |
A' |
32 |
433 |
0.0733 |
0.00 |
7.07 |
0.0005 |
18.40 |
18.07 |
1.0184 |
Formula |
Name |
Mode Number |
Symmetry |
Frequency (cm-1) |
IR Intensity (km mol-1) |
Reduced mass |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
CH3 |
Methyl radical |
2 |
A2" |
308 |
403 |
0.7643 |
83.23 |
93.99 |
0.8855 |
1.24 |
1.24 |
1.0000 |
NH3- |
Ammonia anion |
3 |
E |
2028 |
2254 |
0.8999 |
6101.59 |
2168.70 |
2.8135 |
1.12 |
1.11 |
1.0146 |
NH3- |
Ammonia anion |
3 |
E |
2028 |
2254 |
0.8999 |
6101.59 |
2168.70 |
2.8135 |
1.12 |
1.11 |
1.0146 |
HCCH- |
acetylene anion |
5 |
Bu |
756i |
2723 |
-0.2778 |
3969.78 |
6078.25 |
0.6531 |
1.08 |
1.08 |
1.0000 |
HCCH- |
acetylene anion |
6 |
Bu |
2916 |
11709 |
0.2490 |
1028.57 |
0.00 |
|
1.08 |
1.08 |
1.0000 |
HCCH- |
acetylene anion |
4 |
Au |
853 |
1354 |
0.6299 |
156.22 |
161.31 |
0.9684 |
1.08 |
1.08 |
1.0000 |
H2CN |
Dihydrogen cyanide radical |
2 |
A1 |
1639 |
2078 |
0.7889 |
12.22 |
13.28 |
0.9202 |
1.77 |
8.94 |
0.1981 |
H2CN |
Dihydrogen cyanide radical |
4 |
B1 |
1032 |
1173 |
0.8804 |
31.84 |
32.23 |
0.9878 |
1.35 |
1.36 |
0.9878 |
N2H2+ |
trans-diazene cation |
6 |
Bu |
672i |
1768 |
-0.3803 |
2810.18 |
808.41 |
3.4762 |
1.07 |
1.07 |
1.0000 |
N2H2+ |
trans-diazene cation |
4 |
Au |
1027 |
1608 |
0.6390 |
371.17 |
0.00 |
337427.5000 |
1.07 |
1.07 |
1.0000 |
HCNH |
methyleneazane |
3 |
A' |
1704 |
2528 |
0.6742 |
10.87 |
491.22 |
0.0221 |
7.73 |
4.49 |
1.7228 |
H2O2+ |
Hydrogen peroxide cation |
5 |
Bu |
3689 |
5811 |
0.6349 |
1219.06 |
886362.90 |
0.0014 |
1.07 |
1.07 |
1.0000 |
H2OO |
water oxide |
4 |
A' |
520 |
777 |
0.6700 |
109.12 |
117.14 |
0.9315 |
12.40 |
5.61 |
2.2088 |
H2OO |
water oxide |
3 |
A' |
856 |
974 |
0.8789 |
261.72 |
96.78 |
2.7044 |
1.15 |
1.30 |
0.8806 |
Si2H2 |
disilyne |
4 |
A2 |
938 |
1216 |
0.7710 |
0.00 |
0.00 |
|
1.04 |
1.04 |
1.0006 |
Si2H2 |
disilyne |
6 |
B2 |
1148 |
1278 |
0.8981 |
568.44 |
445.65 |
1.2755 |
1.06 |
1.06 |
1.0021 |
HN3+ |
Hydrazoic acid cation |
2 |
A' |
2118 |
3352 |
0.6317 |
0.71 |
172.20 |
0.0041 |
12.05 |
1.08 |
11.1735 |
HN3+ |
Hydrazoic acid cation |
5 |
A' |
453 |
505 |
0.8972 |
16.50 |
26.56 |
0.6213 |
6.33 |
5.76 |
1.0997 |
HNO2+ |
nitrous acid cation |
2 |
A' |
1562 |
3056 |
0.5110 |
114.83 |
3042.18 |
0.0377 |
1.30 |
11.21 |
0.1159 |
HNO2+ |
nitrous acid cation |
5 |
A' |
445 |
712 |
0.6252 |
15.99 |
6.32 |
2.5304 |
8.84 |
6.22 |
1.4218 |
O3H+ |
protonated ozone |
6 |
A" |
452 |
930 |
0.4862 |
201.06 |
185.44 |
1.0842 |
1.16 |
1.31 |
0.8873 |
HNNO+ |
Nitrous oxide, N-protonated |
5 |
A' |
490 |
567 |
0.8628 |
488.35 |
2.53 |
192.8481 |
1.15 |
8.07 |
0.1418 |
HNCS |
Isothiocyanic acid |
5 |
A' |
340 |
453 |
0.7521 |
561.14 |
64.22 |
8.7371 |
1.12 |
3.04 |
0.3667 |
HNCS |
Isothiocyanic acid |
4 |
A' |
550 |
649 |
0.8476 |
72.87 |
458.37 |
0.1590 |
11.93 |
1.51 |
7.8867 |
HOClO |
Chlorous acid |
3 |
A |
866 |
1168 |
0.7411 |
92.19 |
85.83 |
1.0741 |
17.88 |
10.84 |
1.6490 |
C4+ |
Carbon tetramer cation |
3 |
Σu |
1337 |
1509 |
0.8860 |
114.49 |
2262.61 |
0.0506 |
12.00 |
12.00 |
1.0000 |
C2N2+ |
Cyanogen cation |
4 |
Πg |
571 |
641 |
0.8900 |
0.00 |
0.00 |
|
12.18 |
12.18 |
1.0001 |
BF3+ |
boron trifluoride cation |
3 |
A1 |
291 |
326 |
0.8947 |
84.58 |
28.43 |
2.9747 |
16.64 |
17.97 |
0.9257 |
BCl3+ |
Boron Trichloride cation |
3 |
E' |
1283 |
1595 |
0.8038 |
2850.27 |
12663.44 |
0.2251 |
12.03 |
11.88 |
1.0128 |
BCl3+ |
Boron Trichloride cation |
3 |
E' |
1283 |
1595 |
0.8038 |
2850.27 |
12663.44 |
0.2251 |
12.03 |
11.88 |
1.0128 |
SSCl2 |
Thiothionyl chloride |
1 |
A' |
626 |
774 |
0.8095 |
157.21 |
161.09 |
0.9759 |
32.00 |
31.97 |
1.0009 |
Formula |
Name |
Mode Number |
Symmetry |
Frequency (cm-1) |
IR Intensity (km mol-1) |
Reduced mass |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
CH4- |
Methane anion |
4 |
T2 |
119i |
983 |
-0.1207 |
4873.77 |
0.85 |
5763.6790 |
1.02 |
1.12 |
0.9052 |
CH4- |
Methane anion |
4 |
T2 |
119i |
983 |
-0.1207 |
4873.76 |
0.85 |
5763.6760 |
1.02 |
1.12 |
0.9052 |
CH4- |
Methane anion |
4 |
T2 |
119i |
983 |
-0.1207 |
4873.77 |
0.85 |
5763.6760 |
1.02 |
1.12 |
0.9052 |
CH4- |
Methane anion |
3 |
T2 |
1696 |
2357 |
0.7196 |
6378.10 |
1487.61 |
4.2875 |
1.29 |
1.15 |
1.1207 |
CH4- |
Methane anion |
3 |
T2 |
1696 |
2357 |
0.7196 |
6378.10 |
1487.61 |
4.2875 |
1.29 |
1.15 |
1.1207 |
CH4- |
Methane anion |
3 |
T2 |
1696 |
2357 |
0.7196 |
6378.10 |
1487.61 |
4.2875 |
1.29 |
1.15 |
1.1207 |
NH4 |
Ammonium radical |
3 |
T2 |
1855 |
2272 |
0.8165 |
5368.85 |
1482.92 |
3.6205 |
1.23 |
1.15 |
1.0616 |
NH4 |
Ammonium radical |
3 |
T2 |
1855 |
2272 |
0.8165 |
5368.86 |
1482.92 |
3.6205 |
1.23 |
1.15 |
1.0616 |
NH4 |
Ammonium radical |
3 |
T2 |
1855 |
2272 |
0.8165 |
5368.85 |
1482.92 |
3.6205 |
1.23 |
1.15 |
1.0616 |
SiH4+ |
Silane cation |
7 |
B1 |
202i |
512 |
-0.3949 |
95.33 |
2.50 |
38.1661 |
1.13 |
1.13 |
1.0015 |
SiH4+ |
Silane cation |
6 |
B1 |
1379 |
1579 |
0.8733 |
434.64 |
211.02 |
2.0597 |
1.01 |
1.01 |
0.9998 |
C2H3 |
vinyl |
4 |
A' |
1635 |
1859 |
0.8796 |
1.49 |
2.31 |
0.6449 |
1.50 |
5.76 |
0.2612 |
C2H3 |
vinyl |
9 |
A" |
885 |
993 |
0.8914 |
2.47 |
10.54 |
0.2342 |
1.27 |
1.27 |
0.9988 |
CH3O+ |
Methoxy cation |
3 |
A1 |
754 |
1119 |
0.6740 |
5.03 |
273.92 |
0.0184 |
10.61 |
13.37 |
0.7935 |
CH2OH |
Hydroxymethyl radical |
9 |
A |
412 |
462 |
0.8931 |
141.85 |
120.64 |
1.1758 |
1.08 |
1.08 |
0.9964 |
CH3F+ |
methyl fluoride cation |
9 |
A" |
472 |
619 |
0.7617 |
255.92 |
171.90 |
1.4888 |
1.45 |
1.42 |
1.0202 |
CH3F+ |
methyl fluoride cation |
7 |
A" |
2044 |
2380 |
0.8590 |
244.10 |
271.12 |
0.9004 |
1.01 |
1.03 |
0.9799 |
CH3Cl+ |
Methyl chloride cation |
6 |
A' |
454 |
618 |
0.7342 |
86.39 |
4.51 |
19.1583 |
9.15 |
7.05 |
1.2974 |
CuCH3 |
monomethyl copper |
3 |
A1 |
573 |
724 |
0.7909 |
44.88 |
38.76 |
1.1579 |
4.10 |
3.51 |
1.1685 |
Be(OH)2 |
Beryllium hydroxide |
5 |
A |
202 |
247 |
0.8204 |
155.97 |
123.82 |
1.2596 |
1.08 |
1.08 |
0.9993 |
H2COO |
Dioxymethyl radical |
6 |
A' |
524 |
1103 |
0.4753 |
35.33 |
572.58 |
0.0617 |
11.19 |
3.99 |
2.8029 |
H2COO |
Dioxymethyl radical |
7 |
A' |
454 |
560 |
0.8110 |
12.33 |
7.15 |
1.7235 |
3.44 |
2.96 |
1.1635 |
Mg(OH)2 |
Magnesium dihydroxide |
3 |
A |
218 |
367 |
0.5940 |
108.99 |
51.38 |
2.1210 |
1.39 |
1.45 |
0.9628 |
Mg(OH)2 |
Magnesium dihydroxide |
8 |
B |
217 |
365 |
0.5942 |
369.12 |
300.35 |
1.2289 |
1.76 |
1.29 |
1.3591 |
Mg(OH)2 |
Magnesium dihydroxide |
5 |
A |
74 |
118 |
0.6214 |
212.00 |
149.23 |
1.4206 |
1.08 |
1.09 |
0.9843 |
HCCCN+ |
Cyanoacetylene cation |
2 |
Σ |
2011 |
3287 |
0.6118 |
100.07 |
36.56 |
2.7376 |
7.49 |
1.23 |
6.0933 |
HCCCN+ |
Cyanoacetylene cation |
3 |
Σ |
1716 |
2480 |
0.6919 |
428.74 |
718.23 |
0.5969 |
11.71 |
6.19 |
1.8913 |
HCCCN+ |
Cyanoacetylene cation |
6 |
Π |
489 |
645 |
0.7580 |
3.81 |
0.12 |
30.8695 |
7.78 |
11.81 |
0.6590 |
HCCCN+ |
Cyanoacetylene cation |
1 |
Σ |
3510 |
4252 |
0.8256 |
201.13 |
4145.41 |
0.0485 |
1.13 |
7.74 |
0.1461 |
HCCCN+ |
Cyanoacetylene cation |
7 |
Π |
224 |
258 |
0.8657 |
0.02 |
0.49 |
0.0330 |
5.33 |
5.43 |
0.9819 |
HCCCN+ |
Cyanoacetylene cation |
7 |
Π |
223 |
254 |
0.8773 |
0.22 |
0.43 |
0.5136 |
6.18 |
4.65 |
1.3284 |
HSO3 |
Hydroxysulfonyl radical |
4 |
A |
915 |
1143 |
0.8010 |
241.57 |
62.86 |
3.8429 |
16.58 |
11.98 |
1.3840 |
HSO3 |
Hydroxysulfonyl radical |
8 |
A |
363 |
413 |
0.8775 |
15.04 |
16.04 |
0.9379 |
4.67 |
13.89 |
0.3360 |
C3O2 |
Carbon suboxide |
7 |
Πu |
86 |
106 |
0.8099 |
0.57 |
0.01 |
40.8273 |
13.28 |
13.29 |
0.9988 |
C3O2 |
Carbon suboxide |
7 |
Πu |
86 |
106 |
0.8099 |
0.57 |
0.01 |
40.8273 |
13.28 |
13.29 |
0.9988 |
C3O2+ |
Carbon suboxide cation |
3 |
Σu |
2093 |
2974 |
0.7038 |
1327.09 |
7600.40 |
0.1746 |
12.96 |
12.97 |
0.9993 |
C3O2+ |
Carbon suboxide cation |
1 |
Σg |
2305 |
2965 |
0.7775 |
0.00 |
0.00 |
|
13.05 |
13.07 |
0.9982 |
N2O3 |
Dinitrogen trioxide |
9 |
A" |
116 |
175 |
0.6612 |
1.66 |
0.14 |
11.5523 |
14.93 |
15.09 |
0.9892 |
F3NO |
Nitrogen trifluoride oxide |
1 |
A1 |
1665 |
1911 |
0.8709 |
682.50 |
516.21 |
1.3221 |
14.74 |
14.77 |
0.9979 |
CCl4+ |
Carbon tetrachloride cation |
7 |
B1 |
658i |
324 |
-2.0300 |
2311.64 |
28.25 |
81.8396 |
20.80 |
30.68 |
0.6779 |
CCl4+ |
Carbon tetrachloride cation |
6 |
B1 |
834 |
3814 |
0.2187 |
2.26 |
0.00 |
|
13.73 |
13.35 |
1.0291 |
CCl4+ |
Carbon tetrachloride cation |
4 |
A1 |
197 |
241 |
0.8182 |
22.37 |
0.87 |
25.6827 |
34.09 |
34.77 |
0.9804 |
SCl4 |
Sulfur tetrachloride |
6 |
B1 |
296 |
385 |
0.7703 |
389.63 |
389.85 |
0.9995 |
33.17 |
32.62 |
1.0171 |
Formula |
Name |
Mode Number |
Symmetry |
Frequency (cm-1) |
IR Intensity (km mol-1) |
Reduced mass |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
SiH5+ |
Silane, protonated |
12 |
A" |
45 |
61 |
0.7355 |
0.10 |
0.04 |
2.4485 |
1.01 |
1.01 |
0.9997 |
SiH5+ |
Silane, protonated |
8 |
A' |
572 |
683 |
0.8368 |
191.57 |
31.09 |
6.1621 |
1.12 |
1.06 |
1.0534 |
N2H4+ |
hydrazine cation |
4 |
Ag |
294 |
445 |
0.6594 |
0.00 |
0.00 |
|
1.41 |
1.41 |
1.0042 |
CH3OH- |
Methyl alcohol anion |
7 |
A' |
489 |
662 |
0.7384 |
356.34 |
107.07 |
3.3281 |
1.07 |
1.06 |
1.0130 |
CH3OH+ |
Methyl alcohol cation |
12 |
A |
68 |
229 |
0.2966 |
144.20 |
231.03 |
0.6241 |
1.12 |
1.07 |
1.0436 |
H2OH2O |
water dimer |
7 |
A' |
182 |
214 |
0.8482 |
116.84 |
171.24 |
0.6823 |
3.49 |
3.13 |
1.1160 |
H2OH2O |
water dimer |
6 |
A' |
383 |
437 |
0.8773 |
94.95 |
40.27 |
2.3578 |
1.10 |
1.08 |
1.0195 |
H2OH2O |
water dimer |
11 |
A" |
142 |
159 |
0.8887 |
157.19 |
186.08 |
0.8447 |
1.07 |
1.07 |
0.9968 |
Si2H4 |
Disilene |
4 |
Ag |
144 |
338 |
0.4251 |
0.00 |
0.00 |
|
1.25 |
1.32 |
0.9438 |
NH4Cl |
Ammonium chloride |
7 |
E |
700 |
824 |
0.8490 |
110.90 |
100.23 |
1.1065 |
1.05 |
1.05 |
0.9978 |
NH4Cl |
Ammonium chloride |
7 |
E |
700 |
824 |
0.8490 |
110.90 |
100.23 |
1.1065 |
1.05 |
1.05 |
0.9978 |
NH4Cl |
Ammonium chloride |
4 |
A1 |
184 |
210 |
0.8779 |
9.77 |
23.59 |
0.4140 |
5.38 |
5.15 |
1.0446 |
CH3ClH+ |
methyl chloride, protonated |
8 |
A' |
479 |
610 |
0.7848 |
131.08 |
59.61 |
2.1989 |
8.44 |
8.06 |
1.0467 |
CH3ClH+ |
methyl chloride, protonated |
12 |
A" |
201 |
227 |
0.8859 |
61.10 |
62.95 |
0.9706 |
1.03 |
1.03 |
1.0008 |
C3H3 |
Propargyl radical |
7 |
B1 |
440 |
594 |
0.7419 |
60.23 |
94.53 |
0.6372 |
1.14 |
1.46 |
0.7785 |
C3H3 |
Propargyl radical |
3 |
A1 |
1931 |
2403 |
0.8035 |
18.58 |
8.17 |
2.2740 |
7.33 |
5.23 |
1.4020 |
C3H3 |
Propargyl radical |
12 |
B2 |
367 |
410 |
0.8957 |
5.19 |
5.64 |
0.9204 |
2.89 |
2.58 |
1.1186 |
C3H3 |
cyclopropenyl radical |
9 |
A" |
1146 |
3130 |
0.3660 |
15.86 |
2558.55 |
0.0062 |
1.35 |
1.07 |
1.2617 |
C3H3 |
cyclopropenyl radical |
8 |
A" |
3449 |
6993 |
0.4932 |
9.04 |
412562.90 |
0.0000 |
1.08 |
4.67 |
0.2311 |
C3H3 |
cyclopropenyl radical |
12 |
A" |
529 |
855 |
0.6188 |
131.69 |
0.18 |
736.5469 |
2.97 |
1.46 |
2.0366 |
CH3CN+ |
Acetonitrile cation |
3 |
A' |
2213 |
2929 |
0.7557 |
80.86 |
164.58 |
0.4913 |
12.22 |
1.12 |
10.9358 |
HCNCH2+ |
2H-Azirine cation |
8 |
A' |
428 |
570 |
0.7506 |
20.50 |
18.26 |
1.1229 |
8.04 |
2.47 |
3.2598 |
HCNCH2+ |
2H-Azirine cation |
3 |
A' |
2091 |
2733 |
0.7650 |
8.45 |
1427.97 |
0.0059 |
5.61 |
2.35 |
2.3862 |
HCNCH2+ |
2H-Azirine cation |
7 |
A' |
738 |
836 |
0.8828 |
37.33 |
41.73 |
0.8946 |
3.30 |
1.82 |
1.8117 |
H2CNCH |
methyleneaminomethylene |
12 |
A" |
303 |
382 |
0.7932 |
6.28 |
4.05 |
1.5502 |
3.73 |
3.08 |
1.2135 |
CH2CHO |
Vinyloxy radical |
4 |
A' |
1614 |
1935 |
0.8342 |
10.39 |
305.54 |
0.0340 |
1.28 |
10.21 |
0.1252 |
BH3CO |
Borane carbonyl |
4 |
A1 |
542 |
709 |
0.7643 |
3.87 |
35.56 |
0.1088 |
5.98 |
4.69 |
1.2746 |
HNCCNH |
Ethenediimine |
5 |
Ag |
320 |
360 |
0.8895 |
0.00 |
0.00 |
|
6.40 |
6.72 |
0.9518 |
N2O4 |
Dinitrogen tetroxide |
4 |
Au |
66 |
105 |
0.6270 |
0.00 |
0.00 |
|
15.99 |
15.99 |
1.0000 |
Formula |
Name |
Mode Number |
Symmetry |
Frequency (cm-1) |
IR Intensity (km mol-1) |
Reduced mass |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
CH3BH2 |
methylborane |
15 |
A" |
113 |
134 |
0.8458 |
0.75 |
1.54 |
0.4851 |
1.01 |
1.01 |
0.9992 |
CH3NH2+ |
methyl amine cation |
15 |
A" |
66 |
94 |
0.7062 |
0.59 |
2.78 |
0.2118 |
1.01 |
1.01 |
0.9983 |
H2ONH3 |
Water Ammonia Dimer |
9 |
A' |
185 |
210 |
0.8823 |
19.89 |
14.53 |
1.3691 |
2.62 |
3.25 |
0.8057 |
H5O2+ |
Dihydroxonium ion |
15 |
B |
703i |
356 |
-1.9729 |
|
|
|
1.02 |
1.07 |
0.9554 |
H5O2+ |
Dihydroxonium ion |
13 |
B |
596 |
886 |
0.6731 |
|
|
|
1.20 |
1.08 |
1.1165 |
SiH3NH2 |
Silane, amino |
15 |
A" |
173 |
195 |
0.8895 |
12.59 |
15.31 |
0.8224 |
1.01 |
1.02 |
0.9967 |
CH3CHN |
methylmethaniminyl radical |
4 |
A' |
1676 |
2121 |
0.7900 |
7.88 |
65.11 |
0.1211 |
2.47 |
10.52 |
0.2349 |
CH3CHN |
methylmethaniminyl radical |
15 |
A" |
179 |
201 |
0.8900 |
2.15 |
2.07 |
1.0403 |
1.25 |
1.26 |
0.9967 |
H2OH2CO |
water formaldehyde dimer |
15 |
A |
116 |
152 |
0.7608 |
46.36 |
33.10 |
1.4008 |
3.35 |
3.62 |
0.9273 |
H2OH2CO |
water formaldehyde dimer |
14 |
A |
132 |
167 |
0.7886 |
123.06 |
114.02 |
1.0793 |
1.07 |
1.08 |
0.9903 |
H2OH2CO |
water formaldehyde dimer |
12 |
A |
191 |
228 |
0.8368 |
27.62 |
41.21 |
0.6701 |
1.10 |
1.08 |
1.0131 |
H2OH2CO |
water formaldehyde dimer |
13 |
A |
174 |
197 |
0.8829 |
32.01 |
35.20 |
0.9094 |
4.12 |
4.38 |
0.9411 |
H2OH2CO |
water formaldehyde dimer |
10 |
A |
524 |
589 |
0.8889 |
246.88 |
247.85 |
0.9961 |
1.06 |
1.05 |
1.0095 |
C3H3N+ |
acrylonitrile cation |
4 |
A' |
2072 |
2632 |
0.7872 |
445.82 |
1645.56 |
0.2709 |
11.93 |
12.49 |
0.9554 |
CH3N3 |
methyl azide |
15 |
A" |
114 |
149 |
0.7669 |
1.39 |
0.92 |
1.5087 |
1.18 |
1.20 |
0.9814 |
CH3NO2 |
Methane, nitro- |
15 |
A" |
19 |
28 |
0.6610 |
0.02 |
0.05 |
0.4491 |
1.10 |
1.09 |
1.0019 |
NH2COOH |
Carbamic acid |
15 |
A |
225 |
387 |
0.5827 |
334.77 |
326.77 |
1.0245 |
1.22 |
1.23 |
0.9972 |
CH3NCO |
methylisocyante |
15 |
A" |
29 |
75 |
0.3786 |
3.81 |
2.64 |
1.4411 |
1.62 |
1.50 |
1.0829 |
CH3NCO |
methylisocyante |
10 |
A' |
137 |
183 |
0.7507 |
23.60 |
18.72 |
1.2604 |
4.47 |
4.31 |
1.0371 |
N2O5 |
Dinitrogen pentoxide |
15 |
A" |
27 |
39 |
0.6839 |
0.67 |
0.00 |
2228.0000 |
15.95 |
15.96 |
0.9998 |
PF6 |
Hexafluorophosphate neutral |
12 |
B2 |
2936 |
12841 |
0.2287 |
119102.10 |
0.00 |
|
23.93 |
23.46 |
1.0201 |
Formula |
Name |
Mode Number |
Symmetry |
Frequency (cm-1) |
IR Intensity (km mol-1) |
Reduced mass |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
NH3NH3 |
Ammonia Dimer |
18 |
Bu |
55 |
103 |
0.5371 |
285.18 |
321.79 |
0.8862 |
1.04 |
1.04 |
0.9982 |
NH3NH3 |
Ammonia Dimer |
13 |
Bg |
110 |
141 |
0.7748 |
0.00 |
0.00 |
|
1.09 |
1.10 |
0.9935 |
NH3NH3 |
Ammonia Dimer |
10 |
Au |
86 |
105 |
0.8188 |
28.71 |
31.93 |
0.8992 |
1.01 |
1.02 |
0.9990 |
NH3NH3 |
Ammonia Dimer |
6 |
Ag |
127 |
154 |
0.8256 |
0.00 |
0.00 |
|
4.59 |
4.74 |
0.9679 |
NH3NH3 |
Ammonia Dimer |
9 |
Au |
235 |
263 |
0.8940 |
139.14 |
132.33 |
1.0515 |
1.04 |
1.04 |
0.9997 |
NH3NH3 |
Ammonia Dimer |
5 |
Ag |
443 |
494 |
0.8962 |
0.00 |
0.00 |
|
1.09 |
1.10 |
0.9935 |
BH3NH3 |
borane ammonia |
5 |
A1 |
604 |
673 |
0.8978 |
34.66 |
14.29 |
2.4262 |
4.97 |
4.72 |
1.0523 |
CH3NH3 |
methyl ammonium radical |
12 |
E |
1781i |
871 |
-2.0444 |
20713.01 |
18.60 |
1113.8070 |
1.06 |
1.06 |
0.9958 |
CH3NH3 |
methyl ammonium radical |
12 |
E |
1781i |
871 |
-2.0444 |
20713.01 |
18.60 |
1113.8060 |
1.06 |
1.06 |
0.9958 |
CH3NH3 |
methyl ammonium radical |
8 |
E |
1638 |
2211 |
0.7409 |
9.11 |
1248.05 |
0.0073 |
1.05 |
1.15 |
0.9106 |
CH3NH3 |
methyl ammonium radical |
8 |
E |
1638 |
2211 |
0.7409 |
9.11 |
1248.05 |
0.0073 |
1.05 |
1.15 |
0.9106 |
CH3NH3 |
methyl ammonium radical |
11 |
E |
960 |
1070 |
0.8970 |
10.54 |
181.17 |
0.0582 |
1.06 |
1.16 |
0.9181 |
CH3NH3 |
methyl ammonium radical |
11 |
E |
960 |
1070 |
0.8970 |
10.54 |
181.17 |
0.0582 |
1.06 |
1.16 |
0.9181 |
BH3PH3 |
borane phosphine |
5 |
A1 |
423 |
539 |
0.7853 |
9.28 |
0.40 |
23.0253 |
5.26 |
4.74 |
1.1112 |
BH3PH3 |
borane phosphine |
6 |
A2 |
224 |
259 |
0.8636 |
0.00 |
0.00 |
|
1.01 |
1.01 |
1.0000 |
CH3CHCH |
1-propenyl radical |
18 |
A" |
184 |
218 |
0.8438 |
0.02 |
0.01 |
3.0441 |
1.25 |
1.25 |
0.9987 |
CH3CHCH |
1-propenyl radical |
5 |
A' |
1659 |
1919 |
0.8647 |
2.76 |
3.55 |
0.7766 |
1.48 |
6.84 |
0.2159 |
CH3CHOH+ |
acetaldehyde, protonated |
18 |
A" |
116 |
136 |
0.8516 |
0.42 |
0.14 |
3.0660 |
1.22 |
1.22 |
1.0002 |
HCOOHH2O |
Formic acid water dimer |
15 |
A |
247 |
303 |
0.8142 |
77.83 |
80.76 |
0.9637 |
1.20 |
1.14 |
1.0586 |
HCOOHH2O |
Formic acid water dimer |
18 |
A |
166 |
197 |
0.8431 |
7.98 |
7.88 |
1.0129 |
4.26 |
2.24 |
1.9023 |
HCOOHH2O |
Formic acid water dimer |
16 |
A |
218 |
250 |
0.8711 |
29.89 |
41.29 |
0.7240 |
6.55 |
6.41 |
1.0217 |
HCOOHH2O |
Formic acid water dimer |
13 |
A |
578 |
654 |
0.8841 |
244.33 |
173.89 |
1.4051 |
1.12 |
1.46 |
0.7699 |
HCOOHH2O |
Formic acid water dimer |
17 |
A |
179 |
202 |
0.8849 |
52.74 |
26.46 |
1.9933 |
1.67 |
3.29 |
0.5092 |
H2OHCOOH |
Water formic acid dimer 1 |
15 |
A |
134 |
174 |
0.7704 |
92.56 |
96.13 |
0.9628 |
1.12 |
1.05 |
1.0762 |
H2OHCOOH |
Water formic acid dimer 1 |
17 |
A |
88 |
109 |
0.8083 |
32.30 |
15.30 |
2.1111 |
5.37 |
6.92 |
0.7750 |
H2OHCOOH |
Water formic acid dimer 1 |
16 |
A |
119 |
146 |
0.8123 |
6.91 |
0.42 |
16.4551 |
5.40 |
6.96 |
0.7754 |
H2OHCOOH |
Water formic acid dimer 1 |
13 |
A |
378 |
457 |
0.8277 |
234.86 |
261.56 |
0.8979 |
1.08 |
1.05 |
1.0219 |
H2OHCOOH |
Water formic acid dimer 1 |
18 |
A |
64 |
77 |
0.8341 |
9.61 |
12.58 |
0.7637 |
2.03 |
2.02 |
1.0063 |
H2OHCOOH |
Water formic acid dimer 2 |
17 |
A |
88 |
112 |
0.7890 |
16.87 |
15.16 |
1.1131 |
5.50 |
6.56 |
0.8385 |
H2OHCOOH |
Water formic acid dimer 2 |
15 |
A |
162 |
203 |
0.8007 |
85.72 |
116.29 |
0.7371 |
1.57 |
1.12 |
1.3941 |
H2OHCOOH |
Water formic acid dimer 2 |
18 |
A |
82 |
100 |
0.8146 |
15.96 |
14.46 |
1.1034 |
1.94 |
1.83 |
1.0604 |
H2OHCOOH |
Water formic acid dimer 2 |
16 |
A |
155 |
176 |
0.8848 |
37.57 |
0.97 |
38.7448 |
2.39 |
7.07 |
0.3384 |
CHOCH2OH |
hydroxy acetaldehyde |
17 |
A" |
348 |
392 |
0.8896 |
117.68 |
98.85 |
1.1905 |
1.18 |
1.14 |
1.0338 |
NH2CSNH2 |
Thiourea |
9 |
A |
234 |
391 |
0.6000 |
88.47 |
157.77 |
0.5607 |
1.15 |
1.13 |
1.0196 |
NH2CSNH2 |
Thiourea |
18 |
B |
363 |
414 |
0.8766 |
549.21 |
1.95 |
282.1116 |
1.19 |
3.82 |
0.3111 |
SiCl3CH3 |
methyltrichlorosilane |
6 |
A2 |
176 |
198 |
0.8879 |
0.00 |
0.00 |
|
1.02 |
1.02 |
0.9999 |
C2H2N4 |
sym-tetrazine |
13 |
B2u |
886 |
1079 |
0.8212 |
99.92 |
29.56 |
3.3806 |
13.25 |
3.62 |
3.6602 |
C2H2O4 |
Oxalic Acid |
10 |
Au |
9i |
128 |
-0.0689 |
4.57 |
5.19 |
0.8815 |
11.98 |
10.88 |
1.1004 |
S4N4 |
Tetrasulfur tetranitride |
11 |
E |
825 |
2139 |
0.3854 |
98.67 |
18739.56 |
0.0053 |
18.13 |
16.34 |
1.1101 |
S4N4 |
Tetrasulfur tetranitride |
11 |
E |
825 |
2139 |
0.3854 |
98.67 |
18739.56 |
0.0053 |
18.13 |
16.34 |
1.1101 |
S4N4 |
Tetrasulfur tetranitride |
14 |
E |
355 |
433 |
0.8212 |
84.34 |
0.51 |
165.6931 |
16.51 |
25.36 |
0.6512 |
S4N4 |
Tetrasulfur tetranitride |
14 |
E |
355 |
433 |
0.8212 |
84.34 |
0.51 |
165.6927 |
16.51 |
25.36 |
0.6512 |
Formula |
Name |
Mode Number |
Symmetry |
Frequency (cm-1) |
IR Intensity (km mol-1) |
Reduced mass |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
C2H7+ |
Ethane, protonated |
11 |
A |
199 |
254 |
0.7809 |
0.36 |
1.72 |
0.2080 |
1.03 |
1.04 |
0.9906 |
C2H7+ |
Ethane, protonated |
10 |
A |
286 |
356 |
0.8046 |
4.02 |
4.85 |
0.8292 |
3.39 |
4.49 |
0.7556 |
C2H7+ |
Ethane, protonated |
4 |
A |
1872 |
2111 |
0.8865 |
8.93 |
45.80 |
0.1951 |
1.10 |
1.10 |
1.0040 |
H2OCH3OH |
water methanol dimer |
21 |
A |
31 |
73 |
0.4309 |
2.24 |
40.27 |
0.0557 |
1.87 |
1.09 |
1.7185 |
H2OCH3OH |
water methanol dimer |
20 |
A |
46 |
96 |
0.4762 |
30.40 |
17.27 |
1.7606 |
1.46 |
2.02 |
0.7213 |
H2OCH3OH |
water methanol dimer |
16 |
A |
397 |
497 |
0.8001 |
96.53 |
23.75 |
4.0646 |
1.11 |
1.08 |
1.0261 |
H2OCH3OH |
water methanol dimer |
18 |
A |
175 |
202 |
0.8674 |
2.63 |
4.97 |
0.5293 |
5.36 |
4.23 |
1.2677 |
H2OCH3OH |
water methanol dimer |
19 |
A |
117 |
132 |
0.8856 |
141.48 |
131.91 |
1.0725 |
1.10 |
1.36 |
0.8098 |
CH3OHH2O |
methanol water dimer |
11 |
A' |
267 |
311 |
0.8612 |
282.69 |
281.77 |
1.0033 |
1.41 |
1.35 |
1.0474 |
CH3OHH2O |
methanol water dimer |
12 |
A' |
162 |
187 |
0.8687 |
13.96 |
6.65 |
2.1004 |
3.63 |
3.88 |
0.9354 |
CH3OHH2O |
methanol water dimer |
20 |
A" |
90 |
103 |
0.8730 |
10.55 |
35.08 |
0.3007 |
1.02 |
1.03 |
0.9882 |
CH3CONH2 |
Acetamide |
20 |
A |
229 |
326 |
0.7014 |
306.40 |
268.49 |
1.1412 |
1.23 |
1.24 |
0.9885 |
CH3COCH2 |
Acetonyl radical |
21 |
A" |
66 |
103 |
0.6445 |
0.06 |
0.00 |
31.9444 |
1.07 |
1.07 |
0.9958 |
CH3COCH2 |
Acetonyl radical |
5 |
A' |
1627 |
2105 |
0.7732 |
35.82 |
775.10 |
0.0462 |
1.85 |
11.99 |
0.1546 |
C3H5Cl |
1-Propene, 3-chloro- |
19 |
A |
435 |
531 |
0.8182 |
1.24 |
2.22 |
0.5590 |
2.31 |
3.17 |
0.7289 |
C3H5Cl |
1-Propene, 3-chloro- |
21 |
A |
113 |
136 |
0.8320 |
0.54 |
1.84 |
0.2934 |
2.93 |
1.72 |
1.7065 |
C4H4N |
pyrrolide radical |
21 |
B2 |
977i |
899 |
-1.0868 |
802.90 |
7.00 |
114.7158 |
10.78 |
4.46 |
2.4183 |
C4H4N |
pyrrolide radical |
15 |
B2 |
3423 |
58753 |
0.0583 |
25.25 |
0.00 |
|
1.09 |
12.19 |
0.0895 |
C4H4N |
pyrrolide radical |
17 |
B2 |
1465 |
3272 |
0.4478 |
68.88 |
77.77 |
0.8858 |
1.73 |
1.09 |
1.5937 |
C4H4N |
pyrrolide radical |
19 |
B2 |
1117 |
1327 |
0.8422 |
0.68 |
43.04 |
0.0157 |
2.84 |
1.22 |
2.3357 |
Formula |
Name |
Mode Number |
Symmetry |
Frequency (cm-1) |
IR Intensity (km mol-1) |
Reduced mass |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
CH3CHCH3+ |
Isopropyl cation |
12 |
A |
163 |
186 |
0.8799 |
4.75 |
9.65 |
0.4922 |
1.06 |
1.07 |
0.9904 |
C3H7+ |
cyclopropane, protonated |
14 |
A' |
245 |
411 |
0.5971 |
94.73 |
50.44 |
1.8779 |
5.48 |
5.06 |
1.0822 |
C3H7+ |
cyclopropane, protonated |
24 |
A" |
106 |
135 |
0.7830 |
1.53 |
4.59 |
0.3340 |
1.08 |
1.09 |
0.9958 |
CH3COCH3 |
Acetone |
12 |
A |
51 |
62 |
0.8171 |
0.00 |
0.00 |
|
1.02 |
1.02 |
0.9994 |
C3H6S |
Thietane |
14 |
A' |
129 |
191 |
0.6722 |
1.78 |
1.74 |
1.0254 |
1.77 |
1.77 |
0.9968 |
CH3CSCH3 |
Thioacetone |
12 |
A2 |
80 |
105 |
0.7577 |
0.00 |
0.00 |
|
1.02 |
1.02 |
0.9984 |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
12 |
A' |
617 |
721 |
0.8553 |
395.76 |
452.59 |
0.8744 |
1.30 |
1.56 |
0.8317 |
CH2CHCONH2 |
Acrylamide |
23 |
A |
180 |
286 |
0.6301 |
254.08 |
6.65 |
38.1999 |
1.51 |
3.21 |
0.4695 |
C6H4 |
Benzyne |
24 |
B2 |
316 |
591 |
0.5343 |
189.90 |
10.10 |
18.8092 |
10.75 |
9.54 |
1.1268 |
C4H4N2 |
Pyrazine |
17 |
B2u |
1203 |
1364 |
0.8818 |
0.90 |
0.13 |
6.8195 |
2.19 |
7.67 |
0.2848 |
C2H4CO3 |
Ethylene carbonate |
12 |
A |
74 |
204 |
0.3611 |
0.48 |
0.88 |
0.5477 |
2.18 |
2.16 |
1.0088 |
C2H4CO3 |
Ethylene carbonate |
24 |
B |
140 |
188 |
0.7424 |
1.69 |
2.24 |
0.7531 |
5.07 |
5.06 |
1.0024 |
C2H4N2S2 |
Ethanedithioamide |
13 |
Au |
11i |
14 |
-0.8270 |
16.00 |
6.09 |
2.6269 |
7.62 |
8.87 |
0.8590 |
C6N4- |
tetracyanoethylene anion |
9 |
B1u |
2449 |
3296 |
0.7429 |
0.57 |
71260.12 |
0.0000 |
12.68 |
12.79 |
0.9914 |
C6N4- |
tetracyanoethylene anion |
15 |
B2u |
2380 |
3104 |
0.7668 |
246.27 |
4226.51 |
0.0583 |
12.71 |
12.74 |
0.9973 |
C6N4- |
tetracyanoethylene anion |
19 |
B3g |
2372 |
3071 |
0.7726 |
0.00 |
0.00 |
|
12.72 |
12.75 |
0.9979 |
C6N4- |
tetracyanoethylene anion |
1 |
Ag |
2459 |
3042 |
0.8083 |
0.00 |
0.00 |
|
12.68 |
12.75 |
0.9945 |
Formula |
Name |
Mode Number |
Symmetry |
Frequency (cm-1) |
IR Intensity (km mol-1) |
Reduced mass |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
CH3CHCHCH2 |
methylallyl radical |
27 |
A" |
137 |
154 |
0.8905 |
0.38 |
0.70 |
0.5527 |
1.19 |
1.20 |
0.9898 |
C4H6O |
Furan, 2,3-dihydro- |
27 |
A |
66 |
164 |
0.4035 |
2.74 |
2.10 |
1.3079 |
1.99 |
1.98 |
1.0069 |
C4H6S |
Thiophene, 2,3-dihydro- |
27 |
A |
158 |
189 |
0.8374 |
1.44 |
1.35 |
1.0683 |
1.99 |
2.00 |
0.9971 |
C6H5 |
phenyl |
13 |
A2 |
404 |
469 |
0.8610 |
0.00 |
0.00 |
|
2.87 |
3.00 |
0.9593 |
C6H5 |
phenyl |
12 |
A2 |
850 |
975 |
0.8718 |
0.00 |
0.00 |
|
1.25 |
1.25 |
1.0046 |
C6H5 |
phenyl |
21 |
B2 |
1666 |
1891 |
0.8808 |
0.79 |
7.94 |
0.0992 |
3.69 |
8.44 |
0.4376 |
C6H5 |
phenyl |
18 |
B1 |
436 |
493 |
0.8839 |
2.46 |
5.43 |
0.4536 |
3.58 |
3.74 |
0.9552 |
C6H5 |
phenyl |
4 |
A1 |
1639 |
1836 |
0.8927 |
0.69 |
2.38 |
0.2879 |
2.88 |
7.50 |
0.3844 |
C6H5 |
phenyl |
15 |
B1 |
920 |
1024 |
0.8985 |
0.75 |
0.74 |
1.0088 |
1.32 |
1.28 |
1.0339 |
C3H5Cl3 |
Propane, 1,2,3-trichloro- |
27 |
A" |
17 |
30 |
0.5847 |
1.76 |
1.18 |
1.4885 |
2.70 |
2.68 |
1.0062 |
Fe(CO)5 |
Iron pentacarbonyl |
5 |
A1 |
262 |
595 |
0.4406 |
42.05 |
146.56 |
0.2869 |
14.11 |
14.24 |
0.9907 |
Fe(CO)5 |
Iron pentacarbonyl |
4 |
A1 |
370 |
631 |
0.5854 |
31.94 |
81.33 |
0.3928 |
16.09 |
16.63 |
0.9676 |
Fe(CO)5 |
Iron pentacarbonyl |
7 |
A2 |
287 |
488 |
0.5884 |
0.00 |
0.00 |
|
12.74 |
12.67 |
1.0062 |
Fe(CO)5 |
Iron pentacarbonyl |
11 |
B2 |
394 |
659 |
0.5975 |
0.00 |
0.00 |
|
13.13 |
14.29 |
0.9187 |
Fe(CO)5 |
Iron pentacarbonyl |
3 |
A1 |
493 |
786 |
0.6272 |
119.10 |
98.82 |
1.2052 |
15.89 |
15.54 |
1.0231 |
Fe(CO)5 |
Iron pentacarbonyl |
17 |
E |
373 |
588 |
0.6332 |
193.54 |
3.89 |
49.7852 |
17.32 |
13.71 |
1.2634 |
Fe(CO)5 |
Iron pentacarbonyl |
17 |
E |
373 |
588 |
0.6332 |
193.54 |
3.89 |
49.7857 |
17.32 |
13.71 |
1.2634 |
Fe(CO)5 |
Iron pentacarbonyl |
12 |
B2 |
198 |
310 |
0.6399 |
0.00 |
0.00 |
|
13.54 |
14.27 |
0.9486 |
Fe(CO)5 |
Iron pentacarbonyl |
15 |
E |
535 |
806 |
0.6635 |
13.70 |
866.80 |
0.0158 |
15.51 |
17.14 |
0.9049 |
Fe(CO)5 |
Iron pentacarbonyl |
15 |
E |
535 |
806 |
0.6635 |
13.70 |
866.80 |
0.0158 |
15.51 |
17.14 |
0.9049 |
Fe(CO)5 |
Iron pentacarbonyl |
18 |
E |
318 |
428 |
0.7417 |
1.07 |
0.30 |
3.5604 |
12.72 |
12.75 |
0.9981 |
Fe(CO)5 |
Iron pentacarbonyl |
18 |
E |
318 |
428 |
0.7417 |
1.07 |
0.30 |
3.5590 |
12.72 |
12.75 |
0.9981 |
Fe(CO)5 |
Iron pentacarbonyl |
16 |
E |
476 |
616 |
0.7724 |
78.15 |
60.27 |
1.2966 |
12.42 |
14.12 |
0.8801 |
Fe(CO)5 |
Iron pentacarbonyl |
16 |
E |
476 |
616 |
0.7724 |
78.15 |
60.27 |
1.2966 |
12.42 |
14.12 |
0.8801 |
Fe(CO)5 |
Iron pentacarbonyl |
8 |
B1 |
518 |
651 |
0.7955 |
0.00 |
0.00 |
|
12.21 |
12.27 |
0.9951 |
Fe(CO)5 |
Iron pentacarbonyl |
19 |
E |
100 |
122 |
0.8220 |
7.71 |
16.78 |
0.4593 |
17.40 |
16.76 |
1.0380 |
Fe(CO)5 |
Iron pentacarbonyl |
19 |
E |
100 |
122 |
0.8220 |
7.71 |
16.78 |
0.4593 |
17.40 |
16.76 |
1.0380 |
Fe(CO)5 |
Iron pentacarbonyl |
9 |
B1 |
98 |
110 |
0.8893 |
0.00 |
0.00 |
|
15.63 |
15.53 |
1.0063 |
Formula |
Name |
Mode Number |
Symmetry |
Frequency (cm-1) |
IR Intensity (km mol-1) |
Reduced mass |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
H2OCH3OCH3 |
water dimethylether dimer |
29 |
A |
55 |
89 |
0.6161 |
9.69 |
11.40 |
0.8498 |
2.83 |
2.99 |
0.9454 |
H2OCH3OCH3 |
water dimethylether dimer |
28 |
A |
137 |
162 |
0.8433 |
99.81 |
107.97 |
0.9244 |
1.26 |
1.14 |
1.1041 |
H2OCH3OCH3 |
water dimethylether dimer |
27 |
A |
145 |
171 |
0.8461 |
30.94 |
18.41 |
1.6806 |
2.91 |
3.31 |
0.8775 |
H2OCH3OCH3 |
water dimethylether dimer |
24 |
A |
290 |
326 |
0.8905 |
80.87 |
89.93 |
0.8992 |
1.21 |
1.14 |
1.0681 |
H2OCH3OCH3 |
water dimethylether dimer |
22 |
A |
582 |
652 |
0.8926 |
177.07 |
183.31 |
0.9659 |
1.04 |
1.04 |
1.0028 |
C3H7NO |
Propanamide |
27 |
A |
276 |
327 |
0.8424 |
10.36 |
264.79 |
0.0391 |
3.30 |
1.25 |
2.6362 |
C3H7NO |
Propanamide |
28 |
A |
235 |
265 |
0.8874 |
44.00 |
9.20 |
4.7839 |
1.09 |
3.30 |
0.3298 |
C5H6O |
2H-Pyran |
30 |
A |
169 |
223 |
0.7607 |
3.55 |
2.57 |
1.3814 |
2.28 |
2.14 |
1.0697 |
C2H6N2O2 |
Dimethylnitroamine |
29 |
A |
143 |
170 |
0.8460 |
5.09 |
3.85 |
1.3230 |
1.34 |
1.18 |
1.1369 |
CH6N4S |
Carbonothioic dihydrazide |
30 |
A |
55 |
87 |
0.6340 |
13.04 |
38.55 |
0.3382 |
3.89 |
3.09 |
1.2574 |
C4H6OS |
4,5-dihydrothiophene-3-ol |
29 |
A |
216 |
243 |
0.8881 |
146.66 |
42.40 |
3.4587 |
1.14 |
2.93 |
0.3889 |
C4H6OS |
4,5-dihydrothiophene-3-ol |
30 |
A |
159 |
179 |
0.8918 |
9.14 |
8.58 |
1.0652 |
1.96 |
2.15 |
0.9095 |
C4H6OS |
4,5-dihydrothiophene-2-ol |
30 |
A |
156 |
177 |
0.8803 |
1.77 |
2.91 |
0.6101 |
2.39 |
2.76 |
0.8675 |
C4H6OS |
2,3-dihydrothiophene-2-ol |
30 |
A |
77 |
146 |
0.5284 |
2.09 |
1.57 |
1.3372 |
2.97 |
3.34 |
0.8891 |
C5H5NO |
3-Pyridinol |
29 |
A" |
300 |
355 |
0.8448 |
147.52 |
141.69 |
1.0411 |
1.22 |
1.11 |
1.1030 |
C5H5NO |
2(3H)-Pyridinone |
30 |
A |
38 |
95 |
0.3997 |
2.58 |
2.01 |
1.2827 |
3.36 |
4.29 |
0.7839 |
C6H4F2 |
1,4-difluorobenzene |
20 |
B2u |
1276 |
1449 |
0.8805 |
0.66 |
0.25 |
2.6297 |
3.69 |
6.00 |
0.6149 |
C6H4Cl2 |
1,4-dichlorobenzene |
20 |
B2u |
1260 |
1424 |
0.8850 |
2.80 |
4.39 |
0.6370 |
2.91 |
3.96 |
0.7354 |
C6F6 |
hexafluorobenzene |
9 |
B2u |
1206 |
1448 |
0.8331 |
0.00 |
0.00 |
|
12.00 |
12.00 |
1.0003 |
Formula |
Name |
Mode Number |
Symmetry |
Frequency (cm-1) |
IR Intensity (km mol-1) |
Reduced mass |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
C(CH3)3 |
Tert-butyl radical |
11 |
A2 |
142 |
163 |
0.8737 |
0.00 |
0.00 |
|
1.01 |
1.01 |
1.0001 |
C5H8 |
Cyclopentene |
18 |
A' |
150 |
183 |
0.8201 |
0.11 |
0.16 |
0.6904 |
1.60 |
1.60 |
1.0021 |
C5H8 |
2,3-Pentadiene |
17 |
A |
151 |
1354 |
0.1116 |
1.18 |
16.47 |
0.0714 |
2.08 |
1.22 |
1.7068 |
C5H8 |
2,3-Pentadiene |
16 |
A |
180 |
1462 |
0.1233 |
0.12 |
4.71 |
0.0255 |
1.19 |
1.25 |
0.9574 |
C5H8 |
2,3-Pentadiene |
15 |
A |
322 |
1463 |
0.2199 |
0.99 |
2.27 |
0.4376 |
2.64 |
1.22 |
2.1656 |
C5H8 |
2,3-Pentadiene |
14 |
A |
594 |
1489 |
0.3990 |
4.72 |
0.00 |
1150.4880 |
3.96 |
2.28 |
1.7360 |
C5H8 |
2,3-Pentadiene |
8 |
A |
1559 |
3099 |
0.5031 |
0.57 |
50.31 |
0.0113 |
1.23 |
1.04 |
1.1876 |
C5H8 |
2,3-Pentadiene |
6 |
A |
1629 |
3174 |
0.5132 |
4.12 |
18.63 |
0.2210 |
1.05 |
1.10 |
0.9484 |
C5H8 |
2,3-Pentadiene |
7 |
A |
1595 |
3099 |
0.5146 |
0.00 |
7.26 |
0.0003 |
1.84 |
1.04 |
1.7773 |
C5H8 |
2,3-Pentadiene |
5 |
A |
1657 |
3174 |
0.5219 |
2.37 |
18.82 |
0.1261 |
1.28 |
1.10 |
1.1605 |
C5H8 |
2,3-Pentadiene |
13 |
A |
889 |
1546 |
0.5751 |
0.01 |
5.63 |
0.0018 |
2.26 |
1.05 |
2.1594 |
C5H8 |
2,3-Pentadiene |
9 |
A |
1256 |
2078 |
0.6044 |
0.15 |
3.10 |
0.0480 |
1.51 |
10.53 |
0.1430 |
C5H8 |
2,3-Pentadiene |
12 |
A |
1002 |
1547 |
0.6479 |
21.02 |
5.21 |
4.0354 |
1.11 |
1.05 |
1.0575 |
C5H8 |
2,3-Pentadiene |
11 |
A |
1173 |
1558 |
0.7530 |
1.34 |
6.57 |
0.2041 |
1.47 |
1.04 |
1.4088 |
C5H8 |
2,3-Pentadiene |
10 |
A |
1198 |
1568 |
0.7642 |
2.45 |
2.56 |
0.9546 |
1.76 |
1.14 |
1.5429 |
C5H8 |
Cyclobutane, methylene- |
19 |
A' |
99 |
120 |
0.8224 |
0.02 |
0.13 |
0.1233 |
1.87 |
2.02 |
0.9274 |
C2H3OC2H5 |
Ethene, ethoxy- |
33 |
A |
51 |
69 |
0.7388 |
1.37 |
1.54 |
0.8917 |
2.10 |
2.13 |
0.9858 |
CH2C(CH3)OCH3 |
1-Propene, 2-methoxy- |
33 |
A |
66 |
83 |
0.7867 |
7.48 |
7.67 |
0.9757 |
2.53 |
2.81 |
0.8984 |
C4H8O |
Cyclobutanol |
20 |
A' |
190 |
212 |
0.8958 |
1.98 |
2.27 |
0.8747 |
1.99 |
2.07 |
0.9629 |
C5H7N |
1H-Pyrrole, 1-methyl- |
33 |
A |
87 |
103 |
0.8380 |
0.15 |
0.05 |
2.8616 |
1.05 |
1.05 |
1.0006 |
HCONH2CN2H4 |
formamide aminomethanimine dimer |
28 |
A |
197 |
229 |
0.8581 |
56.16 |
65.17 |
0.8618 |
3.81 |
3.83 |
0.9956 |
C3H7ONO |
Propyl nitrite |
33 |
A |
42 |
62 |
0.6725 |
0.57 |
0.05 |
11.6283 |
6.59 |
5.59 |
1.1807 |
C3H7ONO |
Propyl nitrite |
30 |
A |
211 |
260 |
0.8098 |
0.62 |
1.21 |
0.5151 |
5.62 |
1.56 |
3.6019 |
Formula |
Name |
Mode Number |
Symmetry |
Frequency (cm-1) |
IR Intensity (km mol-1) |
Reduced mass |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
B4H10 |
Tetraborane(10) |
36 |
B2 |
247 |
392 |
0.6312 |
0.00 |
2.71 |
0.0003 |
2.34 |
1.05 |
2.2352 |
B4H10 |
Tetraborane(10) |
35 |
B2 |
422 |
558 |
0.7571 |
11.37 |
11.54 |
0.9853 |
1.12 |
3.38 |
0.3315 |
B4H10 |
Tetraborane(10) |
11 |
A1 |
536 |
610 |
0.8791 |
0.01 |
0.12 |
0.1200 |
3.93 |
4.26 |
0.9222 |
C4H9N |
Cyclobutylamine |
21 |
A' |
165 |
206 |
0.8040 |
1.57 |
2.09 |
0.7483 |
1.99 |
2.05 |
0.9685 |
C5H8O |
Cyclopentanone |
18 |
A |
246 |
1287 |
0.1914 |
0.04 |
3.44 |
0.0107 |
1.59 |
1.47 |
1.0859 |
C5H8O |
Cyclopentanone |
17 |
A |
610 |
1339 |
0.4560 |
5.66 |
8.83 |
0.6404 |
3.40 |
1.39 |
2.4379 |
C5H8O |
Cyclopentanone |
8 |
A |
1486 |
3102 |
0.4791 |
0.51 |
5.60 |
0.0906 |
1.41 |
1.07 |
1.3259 |
C5H8O |
Cyclopentanone |
7 |
A |
1602 |
3102 |
0.5162 |
0.08 |
4.82 |
0.0157 |
1.09 |
1.07 |
1.0212 |
C5H8O |
Cyclopentanone |
6 |
A |
1659 |
3112 |
0.5331 |
0.46 |
19.51 |
0.0237 |
1.11 |
1.07 |
1.0419 |
C5H8O |
Cyclopentanone |
16 |
A |
774 |
1347 |
0.5748 |
0.23 |
2.41 |
0.0952 |
1.96 |
1.44 |
1.3624 |
C5H8O |
Cyclopentanone |
15 |
A |
884 |
1382 |
0.6401 |
0.40 |
2.09 |
0.1911 |
2.44 |
1.55 |
1.5750 |
C5H8O |
Cyclopentanone |
5 |
A |
2041 |
3115 |
0.6554 |
301.60 |
27.33 |
11.0369 |
12.27 |
1.06 |
11.5670 |
C5H8O |
Cyclopentanone |
14 |
A |
958 |
1387 |
0.6903 |
0.21 |
0.24 |
0.9069 |
2.63 |
1.35 |
1.9511 |
C5H8O |
Cyclopentanone |
13 |
A |
1060 |
1515 |
0.6997 |
0.05 |
0.05 |
0.8491 |
1.24 |
1.08 |
1.1448 |
C5H8O |
Cyclopentanone |
12 |
A |
1108 |
1516 |
0.7310 |
0.36 |
19.10 |
0.0189 |
1.80 |
1.09 |
1.6571 |
C5H8O |
Cyclopentanone |
9 |
A |
1450 |
1812 |
0.8003 |
0.00 |
138.09 |
0.0000 |
1.39 |
12.47 |
0.1111 |
C5H8O |
Cyclopentanone |
11 |
A |
1298 |
1557 |
0.8336 |
1.77 |
5.68 |
0.3115 |
1.39 |
1.09 |
1.2764 |
C5H8O |
Cyclopentanone |
10 |
A |
1341 |
1570 |
0.8540 |
0.33 |
1.25 |
0.2650 |
1.46 |
1.11 |
1.3219 |
C4H8O2 |
1,3-Dioxolane, 2-methyl- |
35 |
A |
215 |
240 |
0.8942 |
3.77 |
2.16 |
1.7435 |
1.96 |
1.39 |
1.4132 |
N(CH3)2CONH2 |
Urea, N,N-dimethyl- |
36 |
A |
44 |
62 |
0.7095 |
3.70 |
1.59 |
2.3307 |
1.30 |
1.84 |
0.7046 |
N(CH3)2CONH2 |
Urea, N,N-dimethyl- |
35 |
A |
106 |
136 |
0.7797 |
6.56 |
6.35 |
1.0328 |
2.15 |
2.37 |
0.9038 |
C5H8O |
Furan, 2,3-dihydro-5-methyl- |
36 |
A |
75 |
161 |
0.4638 |
2.59 |
1.27 |
2.0373 |
1.97 |
1.50 |
1.3171 |
Formula |
Name |
Mode Number |
Symmetry |
Frequency (cm-1) |
IR Intensity (km mol-1) |
Reduced mass |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
C4H9NO |
Butanamide |
35 |
A |
261 |
316 |
0.8252 |
0.61 |
259.95 |
0.0024 |
1.08 |
1.25 |
0.8582 |
C6H5CH3 |
toluene |
39 |
A" |
16 |
57 |
0.2888 |
0.17 |
0.20 |
0.8122 |
1.04 |
1.04 |
1.0002 |
C5H8O2 |
Acetylacetone |
20 |
A |
48 |
61 |
0.7854 |
9.40 |
6.92 |
1.3587 |
4.65 |
4.85 |
0.9588 |
C5H8O2 |
Acetylacetone |
39 |
B |
56 |
69 |
0.7992 |
13.69 |
11.51 |
1.1899 |
3.86 |
3.99 |
0.9669 |
Formula |
Name |
Mode Number |
Symmetry |
Frequency (cm-1) |
IR Intensity (km mol-1) |
Reduced mass |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
C5H11 |
2-Methylbut-2-yl radical |
42 |
A |
50 |
69 |
0.7197 |
0.04 |
0.07 |
0.5548 |
1.83 |
1.89 |
0.9683 |
C6H10 |
Cyclopentene, 1-methyl- |
42 |
A |
142 |
165 |
0.8651 |
0.06 |
0.13 |
0.4428 |
1.66 |
1.72 |
0.9634 |
C6H10 |
Cyclopentene, 4-methyl- |
42 |
A |
117 |
131 |
0.8981 |
0.04 |
0.03 |
1.1070 |
2.20 |
2.18 |
1.0117 |
C5H10O |
2-Pentanone |
42 |
A" |
28 |
33 |
0.8522 |
0.30 |
0.32 |
0.9534 |
1.44 |
1.46 |
0.9869 |
C5H10O |
Oxetane, 3,3-dimethyl- |
24 |
A' |
51 |
139 |
0.3654 |
7.14 |
6.88 |
1.0366 |
3.20 |
3.25 |
0.9870 |
Formula |
Name |
Mode Number |
Symmetry |
Frequency (cm-1) |
IR Intensity (km mol-1) |
Reduced mass |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
C5H9NO2 |
Proline |
44 |
A |
43 |
56 |
0.7813 |
0.19 |
0.17 |
1.0702 |
2.56 |
2.54 |
1.0072 |
Formula |
Name |
Mode Number |
Symmetry |
Frequency (cm-1) |
IR Intensity (km mol-1) |
Reduced mass |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
C6H12 |
(E)-3-methylpent-2-ene |
48 |
A |
59 |
71 |
0.8244 |
0.01 |
0.04 |
0.3261 |
1.85 |
2.11 |
0.8729 |
C6H12 |
3-methylenepentane |
24 |
A |
34 |
63 |
0.5327 |
0.01 |
0.01 |
0.3704 |
2.29 |
2.37 |
0.9671 |
C6H12 |
(1r,3r)-1,3-dimethylcyclobutane |
28 |
A' |
103 |
129 |
0.7986 |
0.01 |
0.02 |
0.2650 |
2.44 |
2.46 |
0.9911 |
C6H12 |
Ethylcyclobutane |
47 |
A |
138 |
173 |
0.8022 |
0.00 |
0.02 |
0.2096 |
1.71 |
1.72 |
0.9964 |
C4H6(CH3)2 |
1,1-dimethylcyclobutane |
28 |
A' |
148 |
189 |
0.7842 |
0.00 |
0.01 |
0.1791 |
1.91 |
1.94 |
0.9815 |
C5H12S |
1-Butanethiol, 2-methyl- |
48 |
A |
57 |
65 |
0.8642 |
8.03 |
6.74 |
1.1909 |
2.28 |
2.27 |
1.0046 |
C5H12S |
2-Butanethiol, 3-methyl- |
48 |
A |
61 |
68 |
0.8979 |
2.26 |
1.88 |
1.2053 |
2.77 |
2.71 |
1.0200 |
C10H8 |
Azulene |
48 |
B2 |
603i |
333 |
-1.8075 |
24.30 |
0.92 |
26.3542 |
9.14 |
4.43 |
2.0599 |
C10H8 |
Azulene |
47 |
B2 |
362 |
503 |
0.7199 |
0.76 |
1.94 |
0.3899 |
4.41 |
5.62 |
0.7853 |
C10H8 |
Azulene |
46 |
B2 |
567 |
784 |
0.7230 |
0.00 |
0.09 |
0.0000 |
5.43 |
5.48 |
0.9909 |
C10H8 |
Azulene |
45 |
B2 |
912 |
1083 |
0.8423 |
5.63 |
0.26 |
21.3502 |
4.51 |
1.70 |
2.6507 |
Formula |
Name |
Mode Number |
Symmetry |
Frequency (cm-1) |
IR Intensity (km mol-1) |
Reduced mass |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
C8H14 |
Bicyclo[2.2.2]octane |
11 |
A1 |
26 |
125 |
0.2096 |
0.00 |
0.00 |
|
1.73 |
1.75 |
0.9922 |
Formula |
Name |
Mode Number |
Symmetry |
Frequency (cm-1) |
IR Intensity (km mol-1) |
Reduced mass |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
B12H12-- |
Dodecahydrododecaborate(2-) |
2 |
A1g |
796 |
2581 |
0.3086 |
0.00 |
0.00 |
|
1.67 |
1.10 |
1.5224 |
B12H12-- |
Dodecahydrododecaborate(2-) |
57 |
Zz |
549 |
974 |
0.5635 |
0.00 |
0.00 |
|
4.47 |
2.61 |
1.7136 |
B12H12-- |
Dodecahydrododecaborate(2-) |
61 |
Zz |
549 |
942 |
0.5827 |
0.00 |
0.00 |
|
4.47 |
1.43 |
3.1315 |
B12H12-- |
Dodecahydrododecaborate(2-) |
60 |
Zz |
549 |
942 |
0.5827 |
0.00 |
0.00 |
|
4.47 |
1.43 |
3.1315 |
B12H12-- |
Dodecahydrododecaborate(2-) |
59 |
Zz |
549 |
942 |
0.5827 |
0.00 |
0.00 |
|
4.47 |
1.43 |
3.1315 |
B12H12-- |
Dodecahydrododecaborate(2-) |
58 |
Zz |
549 |
942 |
0.5827 |
0.00 |
0.00 |
|
4.47 |
1.43 |
3.1315 |
B12H12-- |
Dodecahydrododecaborate(2-) |
55 |
Zz |
603 |
974 |
0.6196 |
0.00 |
0.00 |
|
5.90 |
2.61 |
2.2630 |
B12H12-- |
Dodecahydrododecaborate(2-) |
56 |
Zz |
603 |
974 |
0.6196 |
0.00 |
0.00 |
|
5.90 |
2.61 |
2.2630 |
Formula |
Name |
Mode Number |
Symmetry |
Frequency (cm-1) |
IR Intensity (km mol-1) |
Reduced mass |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
HF |
MP2 |
ratio |
C14H14 |
Bibenzyl |
39 |
A |
49 |
55 |
0.8861 |
0.01 |
0.00 |
1.9167 |
4.43 |
4.11 |
1.0773 |