Vibrational Frequencies calculated at SVWN/6-31G(2df,p)
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 |
3617 |
3564 |
53.87 |
|
|
|
2 |
A |
3515 |
3463 |
7.18 |
|
|
|
3 |
A |
3462 |
3411 |
238.00 |
|
|
|
4 |
A |
3429 |
3378 |
2.47 |
|
|
|
5 |
A |
3011 |
2967 |
19.84 |
|
|
|
6 |
A |
2949 |
2905 |
10.97 |
|
|
|
7 |
A |
2824 |
2782 |
76.44 |
|
|
|
8 |
A |
1779 |
1753 |
194.62 |
|
|
|
9 |
A |
1587 |
1564 |
43.98 |
|
|
|
10 |
A |
1444 |
1422 |
55.78 |
|
|
|
11 |
A |
1437 |
1416 |
13.83 |
|
|
|
12 |
A |
1375 |
1355 |
125.32 |
|
|
|
13 |
A |
1323 |
1303 |
7.11 |
|
|
|
14 |
A |
1315 |
1295 |
7.61 |
|
|
|
15 |
A |
1264 |
1245 |
7.92 |
|
|
|
16 |
A |
1202 |
1185 |
4.02 |
|
|
|
17 |
A |
1187 |
1170 |
2.06 |
|
|
|
18 |
A |
1164 |
1147 |
22.75 |
|
|
|
19 |
A |
1146 |
1129 |
242.00 |
|
|
|
20 |
A |
1114 |
1097 |
34.74 |
|
|
|
21 |
A |
1010 |
996 |
26.32 |
|
|
|
22 |
A |
966 |
952 |
1.38 |
|
|
|
23 |
A |
841 |
829 |
135.44 |
|
|
|
24 |
A |
793 |
782 |
78.07 |
|
|
|
25 |
A |
745 |
734 |
50.71 |
|
|
|
26 |
A |
670 |
660 |
61.55 |
|
|
|
27 |
A |
648 |
639 |
116.36 |
|
|
|
28 |
A |
568 |
560 |
2.85 |
|
|
|
29 |
A |
541 |
533 |
60.91 |
|
|
|
30 |
A |
414 |
408 |
7.31 |
|
|
|
31 |
A |
306 |
301 |
2.20 |
|
|
|
32 |
A |
288 |
284 |
4.48 |
|
|
|
33 |
A |
263 |
259 |
3.09 |
|
|
|
34 |
A |
186 |
183 |
40.52 |
|
|
|
35 |
A |
163 |
161 |
3.42 |
|
|
|
36 |
A |
50 |
49 |
0.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24299.5 cm
-1
Scaled (by 0.9852) Zero Point Vibrational Energy (zpe) 23939.9 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 SVWN/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.358 |
|
|
|
2 |
O |
-0.337 |
|
|
|
3 |
O |
-0.322 |
|
|
|
4 |
C |
-0.220 |
|
|
|
5 |
C |
-0.158 |
|
|
|
6 |
O |
-0.383 |
|
|
|
7 |
N |
-0.513 |
|
|
|
8 |
H |
0.326 |
|
|
|
9 |
H |
0.168 |
|
|
|
10 |
H |
0.098 |
|
|
|
11 |
H |
0.153 |
|
|
|
12 |
H |
0.309 |
|
|
|
13 |
H |
0.265 |
|
|
|
14 |
H |
0.255 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.697 |
0.302 |
0.692 |
3.773 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.096 |
-3.113 |
0.124 |
y |
-3.113 |
-43.925 |
0.691 |
z |
0.124 |
0.691 |
-38.882 |
|
Traceless |
| x | y | z |
x |
0.308 |
-3.113 |
0.124 |
y |
-3.113 |
-3.936 |
0.691 |
z |
0.124 |
0.691 |
3.628 |
|
Polar |
3z2-r2 | 7.256 |
x2-y2 | 2.829 |
xy | -3.113 |
xz | 0.124 |
yz | 0.691 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.714 |
-0.002 |
0.154 |
y |
-0.002 |
8.074 |
0.115 |
z |
0.154 |
0.115 |
6.076 |
<r2> (average value of r
2) Å
2
<r2> |
209.069 |
(<r2>)1/2 |
14.459 |