Vibrational Frequencies calculated at B97D3/6-31+G**
| 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 |
3156 |
3102 |
15.08 |
|
|
|
| 2 |
A1 |
3132 |
3079 |
0.99 |
|
|
|
| 3 |
A1 |
1571 |
1544 |
3.40 |
|
|
|
| 4 |
A1 |
1446 |
1421 |
0.76 |
|
|
|
| 5 |
A1 |
1178 |
1158 |
0.06 |
|
|
|
| 6 |
A1 |
1147 |
1128 |
0.02 |
|
|
|
| 7 |
A1 |
1068 |
1050 |
10.43 |
|
|
|
| 8 |
A1 |
984 |
967 |
7.06 |
|
|
|
| 9 |
A1 |
665 |
654 |
2.06 |
|
|
|
| 10 |
A2 |
980 |
963 |
0.00 |
|
|
|
| 11 |
A2 |
911 |
896 |
0.00 |
|
|
|
| 12 |
A2 |
742 |
729 |
0.00 |
|
|
|
| 13 |
A2 |
350 |
344 |
0.00 |
|
|
|
| 14 |
B1 |
946 |
930 |
0.03 |
|
|
|
| 15 |
B1 |
733 |
720 |
44.50 |
|
|
|
| 16 |
B1 |
346 |
340 |
9.05 |
|
|
|
| 17 |
B2 |
3144 |
3089 |
33.11 |
|
|
|
| 18 |
B2 |
3127 |
3073 |
6.66 |
|
|
|
| 19 |
B2 |
1565 |
1538 |
4.54 |
|
|
|
| 20 |
B2 |
1400 |
1376 |
13.34 |
|
|
|
| 21 |
B2 |
1278 |
1257 |
2.08 |
|
|
|
| 22 |
B2 |
1062 |
1044 |
0.81 |
|
|
|
| 23 |
B2 |
1031 |
1013 |
0.33 |
|
|
|
| 24 |
B2 |
618 |
608 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16290.2 cm
-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 16010.0 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 B97D3/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.106 |
|
|
|
| 2 |
C |
0.106 |
|
|
|
| 3 |
C |
-0.340 |
|
|
|
| 4 |
C |
-0.340 |
|
|
|
| 5 |
H |
0.154 |
|
|
|
| 6 |
H |
0.154 |
|
|
|
| 7 |
H |
0.154 |
|
|
|
| 8 |
H |
0.154 |
|
|
|
| 9 |
N |
-0.073 |
|
|
|
| 10 |
N |
-0.073 |
|
|
|
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 |
4.347 |
4.347 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-36.327 |
0.000 |
0.000 |
| y |
0.000 |
-29.868 |
0.000 |
| z |
0.000 |
0.000 |
-38.493 |
|
| Traceless |
| | x | y | z |
| x |
-2.147 |
0.000 |
0.000 |
| y |
0.000 |
7.542 |
0.000 |
| z |
0.000 |
0.000 |
-5.395 |
|
| Polar |
| 3z2-r2 | -10.791 |
| x2-y2 | -6.459 |
| 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 |
5.108 |
0.000 |
0.000 |
| y |
0.000 |
10.528 |
0.000 |
| z |
0.000 |
0.000 |
10.077 |
<r2> (average value of r
2) Å
2
| <r2> |
117.461 |
| (<r2>)1/2 |
10.838 |