Vibrational Frequencies calculated at B3PW91/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 |
3245 |
3120 |
13.81 |
|
|
|
2 |
A |
3143 |
3022 |
16.65 |
|
|
|
3 |
A |
3108 |
2989 |
28.22 |
|
|
|
4 |
A |
3103 |
2983 |
33.86 |
|
|
|
5 |
A |
3034 |
2918 |
27.23 |
|
|
|
6 |
A |
3016 |
2901 |
20.54 |
|
|
|
7 |
A |
2942 |
2829 |
31.49 |
|
|
|
8 |
A |
1498 |
1440 |
3.93 |
|
|
|
9 |
A |
1490 |
1433 |
6.69 |
|
|
|
10 |
A |
1460 |
1404 |
3.29 |
|
|
|
11 |
A |
1459 |
1403 |
1.67 |
|
|
|
12 |
A |
1402 |
1349 |
2.81 |
|
|
|
13 |
A |
1357 |
1305 |
1.76 |
|
|
|
14 |
A |
1264 |
1215 |
0.11 |
|
|
|
15 |
A |
1169 |
1125 |
0.20 |
|
|
|
16 |
A |
1096 |
1054 |
0.21 |
|
|
|
17 |
A |
1046 |
1006 |
1.08 |
|
|
|
18 |
A |
923 |
888 |
1.76 |
|
|
|
19 |
A |
886 |
852 |
0.18 |
|
|
|
20 |
A |
754 |
725 |
1.03 |
|
|
|
21 |
A |
481 |
462 |
46.29 |
|
|
|
22 |
A |
369 |
355 |
1.86 |
|
|
|
23 |
A |
242 |
233 |
0.02 |
|
|
|
24 |
A |
94 |
91 |
0.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19289.7 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 18548.9 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 B3PW91/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.278 |
|
|
|
2 |
C |
-0.113 |
|
|
|
3 |
C |
-0.274 |
|
|
|
4 |
H |
0.090 |
|
|
|
5 |
H |
0.093 |
|
|
|
6 |
H |
0.089 |
|
|
|
7 |
H |
0.088 |
|
|
|
8 |
H |
0.087 |
|
|
|
9 |
H |
0.112 |
|
|
|
10 |
H |
0.106 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.187 |
0.225 |
0.104 |
0.311 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.141 |
0.114 |
-0.091 |
y |
0.114 |
-20.520 |
-0.402 |
z |
-0.091 |
-0.402 |
-21.483 |
|
Traceless |
| x | y | z |
x |
-0.139 |
0.114 |
-0.091 |
y |
0.114 |
0.792 |
-0.402 |
z |
-0.091 |
-0.402 |
-0.652 |
|
Polar |
3z2-r2 | -1.305 |
x2-y2 | -0.621 |
xy | 0.114 |
xz | -0.091 |
yz | -0.402 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.270 |
-0.134 |
-0.080 |
y |
-0.134 |
5.532 |
-0.030 |
z |
-0.080 |
-0.030 |
4.805 |
<r2> (average value of r
2) Å
2
<r2> |
59.114 |
(<r2>)1/2 |
7.689 |