Vibrational Frequencies calculated at PBEPBE/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 |
3714 |
3690 |
19.89 |
|
|
|
2 |
A |
3149 |
3129 |
12.41 |
|
|
|
3 |
A |
3074 |
3054 |
5.36 |
|
|
|
4 |
A |
3062 |
3042 |
11.67 |
|
|
|
5 |
A |
2933 |
2914 |
37.47 |
|
|
|
6 |
A |
2895 |
2877 |
49.48 |
|
|
|
7 |
A |
1661 |
1650 |
2.95 |
|
|
|
8 |
A |
1447 |
1437 |
2.45 |
|
|
|
9 |
A |
1414 |
1405 |
12.70 |
|
|
|
10 |
A |
1365 |
1356 |
5.73 |
|
|
|
11 |
A |
1271 |
1263 |
0.41 |
|
|
|
12 |
A |
1231 |
1223 |
21.15 |
|
|
|
13 |
A |
1187 |
1179 |
35.09 |
|
|
|
14 |
A |
1124 |
1116 |
9.46 |
|
|
|
15 |
A |
1011 |
1005 |
90.55 |
|
|
|
16 |
A |
993 |
987 |
29.98 |
|
|
|
17 |
A |
931 |
925 |
14.80 |
|
|
|
18 |
A |
917 |
911 |
34.76 |
|
|
|
19 |
A |
895 |
889 |
0.35 |
|
|
|
20 |
A |
635 |
631 |
6.65 |
|
|
|
21 |
A |
432 |
430 |
3.55 |
|
|
|
22 |
A |
320 |
318 |
8.95 |
|
|
|
23 |
A |
219 |
218 |
101.83 |
|
|
|
24 |
A |
113 |
112 |
2.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17996.4 cm
-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 17879.4 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 PBEPBE/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.001 |
|
|
|
2 |
C |
-0.209 |
|
|
|
3 |
C |
-0.795 |
|
|
|
4 |
O |
-0.430 |
|
|
|
5 |
H |
0.185 |
|
|
|
6 |
H |
0.220 |
|
|
|
7 |
H |
0.360 |
|
|
|
8 |
H |
0.319 |
|
|
|
9 |
H |
0.227 |
|
|
|
10 |
H |
0.123 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.311 |
1.237 |
0.911 |
1.567 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.551 |
2.696 |
1.925 |
y |
2.696 |
-25.241 |
-1.254 |
z |
1.925 |
-1.254 |
-27.263 |
|
Traceless |
| x | y | z |
x |
4.701 |
2.696 |
1.925 |
y |
2.696 |
-0.834 |
-1.254 |
z |
1.925 |
-1.254 |
-3.868 |
|
Polar |
3z2-r2 | -7.736 |
x2-y2 | 3.690 |
xy | 2.696 |
xz | 1.925 |
yz | -1.254 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.121 |
-0.175 |
0.572 |
y |
-0.175 |
6.391 |
-0.198 |
z |
0.572 |
-0.198 |
5.859 |
<r2> (average value of r
2) Å
2
<r2> |
93.924 |
(<r2>)1/2 |
9.691 |