Vibrational Frequencies calculated at PBEPBEultrafine/aug-cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3522 |
3483 |
12.45 |
|
|
|
2 |
A |
3074 |
3039 |
4.54 |
|
|
|
3 |
A |
3020 |
2986 |
5.69 |
|
|
|
4 |
A |
2941 |
2908 |
3.20 |
|
|
|
5 |
A |
1700 |
1681 |
241.28 |
|
|
|
6 |
A |
1478 |
1462 |
20.95 |
|
|
|
7 |
A |
1442 |
1426 |
0.17 |
|
|
|
8 |
A |
1425 |
1409 |
2.70 |
|
|
|
9 |
A |
1385 |
1369 |
14.26 |
|
|
|
10 |
A |
1161 |
1148 |
0.61 |
|
|
|
11 |
A |
1141 |
1128 |
2.95 |
|
|
|
12 |
A |
1103 |
1090 |
5.96 |
|
|
|
13 |
A |
892 |
882 |
3.21 |
|
|
|
14 |
A |
501 |
496 |
24.08 |
|
|
|
15 |
A |
373 |
369 |
44.24 |
|
|
|
16 |
A |
219 |
216 |
3.97 |
|
|
|
17 |
A |
164 |
162 |
0.04 |
|
|
|
18 |
A |
61 |
60 |
0.17 |
|
|
|
19 |
B |
3517 |
3478 |
5.64 |
|
|
|
20 |
B |
3073 |
3039 |
1.22 |
|
|
|
21 |
B |
3020 |
2986 |
50.60 |
|
|
|
22 |
B |
2939 |
2906 |
141.50 |
|
|
|
23 |
B |
1512 |
1495 |
301.16 |
|
|
|
24 |
B |
1454 |
1437 |
8.77 |
|
|
|
25 |
B |
1432 |
1416 |
84.86 |
|
|
|
26 |
B |
1388 |
1373 |
6.18 |
|
|
|
27 |
B |
1216 |
1202 |
226.12 |
|
|
|
28 |
B |
1112 |
1099 |
23.90 |
|
|
|
29 |
B |
1098 |
1086 |
8.19 |
|
|
|
30 |
B |
1023 |
1012 |
0.97 |
|
|
|
31 |
B |
735 |
726 |
3.61 |
|
|
|
32 |
B |
695 |
687 |
19.93 |
|
|
|
33 |
B |
463 |
458 |
110.77 |
|
|
|
34 |
B |
315 |
312 |
43.01 |
|
|
|
35 |
B |
116 |
114 |
11.39 |
|
|
|
36 |
B |
64 |
64 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25385.7 cm
-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 25101.4 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.347 |
|
|
|
2 |
O |
-0.637 |
|
|
|
3 |
N |
0.011 |
|
|
|
4 |
N |
0.011 |
|
|
|
5 |
C |
-0.648 |
|
|
|
6 |
C |
-0.648 |
|
|
|
7 |
H |
0.015 |
|
|
|
8 |
H |
0.015 |
|
|
|
9 |
H |
0.243 |
|
|
|
10 |
H |
0.243 |
|
|
|
11 |
H |
0.318 |
|
|
|
12 |
H |
0.318 |
|
|
|
13 |
H |
0.206 |
|
|
|
14 |
H |
0.206 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-3.681 |
3.681 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.402 |
-1.520 |
0.000 |
y |
-1.520 |
-31.136 |
0.000 |
z |
0.000 |
0.000 |
-37.855 |
|
Traceless |
| x | y | z |
x |
-3.907 |
-1.520 |
0.000 |
y |
-1.520 |
6.993 |
0.000 |
z |
0.000 |
0.000 |
-3.086 |
|
Polar |
3z2-r2 | -6.171 |
x2-y2 | -7.266 |
xy | -1.520 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.254 |
-0.557 |
0.000 |
y |
-0.557 |
12.418 |
0.000 |
z |
0.000 |
0.000 |
9.248 |
<r2> (average value of r
2) Å
2
<r2> |
194.780 |
(<r2>)1/2 |
13.956 |