Vibrational Frequencies calculated at B97D3/6-31G*
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' |
3129 |
3068 |
12.30 |
|
|
|
2 |
A' |
3088 |
3027 |
34.80 |
|
|
|
3 |
A' |
3070 |
3010 |
2.42 |
|
|
|
4 |
A' |
2977 |
2919 |
18.15 |
|
|
|
5 |
A' |
2792 |
2737 |
141.83 |
|
|
|
6 |
A' |
1736 |
1702 |
252.07 |
|
|
|
7 |
A' |
1674 |
1641 |
45.79 |
|
|
|
8 |
A' |
1483 |
1454 |
18.14 |
|
|
|
9 |
A' |
1411 |
1384 |
2.49 |
|
|
|
10 |
A' |
1406 |
1378 |
2.44 |
|
|
|
11 |
A' |
1315 |
1289 |
3.21 |
|
|
|
12 |
A' |
1266 |
1241 |
0.04 |
|
|
|
13 |
A' |
1154 |
1131 |
55.20 |
|
|
|
14 |
A' |
1084 |
1063 |
18.36 |
|
|
|
15 |
A' |
935 |
917 |
27.36 |
|
|
|
16 |
A' |
535 |
524 |
8.21 |
|
|
|
17 |
A' |
454 |
445 |
2.07 |
|
|
|
18 |
A' |
208 |
203 |
5.48 |
|
|
|
19 |
A" |
3028 |
2969 |
16.81 |
|
|
|
20 |
A" |
1477 |
1448 |
8.02 |
|
|
|
21 |
A" |
1050 |
1030 |
0.28 |
|
|
|
22 |
A" |
1008 |
988 |
8.87 |
|
|
|
23 |
A" |
977 |
958 |
21.81 |
|
|
|
24 |
A" |
771 |
756 |
0.11 |
|
|
|
25 |
A" |
291 |
285 |
6.40 |
|
|
|
26 |
A" |
193 |
190 |
0.53 |
|
|
|
27 |
A" |
124 |
121 |
1.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19317.1 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 18938.5 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.508 |
|
|
|
2 |
C |
-0.085 |
|
|
|
3 |
C |
-0.140 |
|
|
|
4 |
C |
0.213 |
|
|
|
5 |
O |
-0.403 |
|
|
|
6 |
H |
0.093 |
|
|
|
7 |
H |
0.151 |
|
|
|
8 |
H |
0.150 |
|
|
|
9 |
H |
0.174 |
|
|
|
10 |
H |
0.178 |
|
|
|
11 |
H |
0.178 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.460 |
-1.865 |
0.000 |
3.931 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.042 |
3.134 |
0.000 |
y |
3.134 |
-29.400 |
0.000 |
z |
0.000 |
0.000 |
-30.393 |
|
Traceless |
| x | y | z |
x |
-4.145 |
3.134 |
0.000 |
y |
3.134 |
2.817 |
0.000 |
z |
0.000 |
0.000 |
1.328 |
|
Polar |
3z2-r2 | 2.656 |
x2-y2 | -4.642 |
xy | 3.134 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.636 |
-1.948 |
0.000 |
y |
-1.948 |
7.192 |
0.000 |
z |
0.000 |
0.000 |
3.631 |
<r2> (average value of r
2) Å
2
<r2> |
162.233 |
(<r2>)1/2 |
12.737 |