Vibrational Frequencies calculated at B97D3/6-311G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3143 |
3098 |
15.72 |
|
|
|
| 2 |
A1 |
3114 |
3069 |
1.22 |
|
|
|
| 3 |
A1 |
1565 |
1542 |
5.10 |
|
|
|
| 4 |
A1 |
1439 |
1419 |
1.26 |
|
|
|
| 5 |
A1 |
1164 |
1147 |
0.01 |
|
|
|
| 6 |
A1 |
1141 |
1125 |
0.11 |
|
|
|
| 7 |
A1 |
1062 |
1047 |
10.96 |
|
|
|
| 8 |
A1 |
980 |
966 |
8.17 |
|
|
|
| 9 |
A1 |
666 |
657 |
2.62 |
|
|
|
| 10 |
A2 |
984 |
969 |
0.00 |
|
|
|
| 11 |
A2 |
913 |
900 |
0.00 |
|
|
|
| 12 |
A2 |
749 |
738 |
0.00 |
|
|
|
| 13 |
A2 |
351 |
346 |
0.00 |
|
|
|
| 14 |
B1 |
949 |
935 |
0.03 |
|
|
|
| 15 |
B1 |
735 |
724 |
40.17 |
|
|
|
| 16 |
B1 |
345 |
341 |
8.83 |
|
|
|
| 17 |
B2 |
3129 |
3084 |
31.25 |
|
|
|
| 18 |
B2 |
3109 |
3065 |
13.62 |
|
|
|
| 19 |
B2 |
1557 |
1535 |
5.11 |
|
|
|
| 20 |
B2 |
1398 |
1378 |
14.55 |
|
|
|
| 21 |
B2 |
1275 |
1257 |
2.33 |
|
|
|
| 22 |
B2 |
1059 |
1044 |
1.23 |
|
|
|
| 23 |
B2 |
1033 |
1018 |
0.87 |
|
|
|
| 24 |
B2 |
621 |
612 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16240.0 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 16007.8 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 B97D3/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.094 |
|
|
|
| 2 |
C |
-0.094 |
|
|
|
| 3 |
C |
0.045 |
|
|
|
| 4 |
C |
0.045 |
|
|
|
| 5 |
H |
0.105 |
|
|
|
| 6 |
H |
0.105 |
|
|
|
| 7 |
H |
0.118 |
|
|
|
| 8 |
H |
0.118 |
|
|
|
| 9 |
N |
-0.174 |
|
|
|
| 10 |
N |
-0.174 |
|
|
|
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 |
4.071 |
4.071 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-35.734 |
0.000 |
0.000 |
| y |
0.000 |
-29.558 |
0.000 |
| z |
0.000 |
0.000 |
-37.706 |
|
| Traceless |
| | x | y | z |
| x |
-2.102 |
0.000 |
0.000 |
| y |
0.000 |
7.162 |
0.000 |
| z |
0.000 |
0.000 |
-5.060 |
|
| Polar |
| 3z2-r2 | -10.120 |
| x2-y2 | -6.176 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.778 |
0.000 |
0.000 |
| y |
0.000 |
9.931 |
0.000 |
| z |
0.000 |
0.000 |
9.047 |
<r2> (average value of r
2) Å
2
| <r2> |
116.649 |
| (<r2>)1/2 |
10.800 |