Vibrational Frequencies calculated at B97D3/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 |
A1 |
3004 |
2962 |
45.09 |
|
|
|
| 2 |
A1 |
2851 |
2811 |
232.05 |
|
|
|
| 3 |
A1 |
1471 |
1450 |
22.84 |
|
|
|
| 4 |
A1 |
1452 |
1431 |
0.00 |
|
|
|
| 5 |
A1 |
1179 |
1162 |
22.14 |
|
|
|
| 6 |
A1 |
810 |
799 |
22.11 |
|
|
|
| 7 |
A1 |
350 |
346 |
8.04 |
|
|
|
| 8 |
A2 |
3044 |
3002 |
0.00 |
|
|
|
| 9 |
A2 |
1459 |
1438 |
0.00 |
|
|
|
| 10 |
A2 |
1047 |
1032 |
0.00 |
|
|
|
| 11 |
A2 |
247 |
244 |
0.00 |
|
|
|
| 12 |
E |
3049 |
3006 |
52.36 |
|
|
|
| 12 |
E |
3049 |
3006 |
52.36 |
|
|
|
| 13 |
E |
3000 |
2958 |
39.58 |
|
|
|
| 13 |
E |
3000 |
2958 |
39.57 |
|
|
|
| 14 |
E |
2833 |
2794 |
59.37 |
|
|
|
| 14 |
E |
2833 |
2794 |
59.37 |
|
|
|
| 15 |
E |
1482 |
1461 |
6.98 |
|
|
|
| 15 |
E |
1482 |
1461 |
6.98 |
|
|
|
| 16 |
E |
1450 |
1430 |
8.89 |
|
|
|
| 16 |
E |
1450 |
1430 |
8.90 |
|
|
|
| 17 |
E |
1408 |
1389 |
1.73 |
|
|
|
| 17 |
E |
1408 |
1389 |
1.73 |
|
|
|
| 18 |
E |
1272 |
1255 |
12.62 |
|
|
|
| 18 |
E |
1272 |
1255 |
12.62 |
|
|
|
| 19 |
E |
1095 |
1080 |
8.13 |
|
|
|
| 19 |
E |
1095 |
1080 |
8.13 |
|
|
|
| 20 |
E |
1032 |
1018 |
23.95 |
|
|
|
| 20 |
E |
1032 |
1018 |
23.96 |
|
|
|
| 21 |
E |
414 |
408 |
0.00 |
|
|
|
| 21 |
E |
414 |
408 |
0.00 |
|
|
|
| 22 |
E |
264 |
261 |
0.68 |
|
|
|
| 22 |
E |
264 |
261 |
0.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25756.1 cm
-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 25395.6 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/cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.117 |
|
|
|
| 2 |
C |
-0.154 |
|
|
|
| 3 |
C |
-0.154 |
|
|
|
| 4 |
C |
-0.154 |
|
|
|
| 5 |
H |
0.035 |
|
|
|
| 6 |
H |
0.035 |
|
|
|
| 7 |
H |
0.035 |
|
|
|
| 8 |
H |
0.079 |
|
|
|
| 9 |
H |
0.079 |
|
|
|
| 10 |
H |
0.079 |
|
|
|
| 11 |
H |
0.079 |
|
|
|
| 12 |
H |
0.079 |
|
|
|
| 13 |
H |
0.079 |
|
|
|
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 |
-0.385 |
0.385 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-26.517 |
0.000 |
0.000 |
| y |
0.000 |
-26.517 |
0.000 |
| z |
0.000 |
0.000 |
-29.912 |
|
| Traceless |
| | x | y | z |
| x |
1.697 |
0.000 |
0.000 |
| y |
0.000 |
1.697 |
0.000 |
| z |
0.000 |
0.000 |
-3.394 |
|
| Polar |
| 3z2-r2 | -6.789 |
| x2-y2 | 0.000 |
| 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 |
7.731 |
0.000 |
0.000 |
| y |
0.000 |
7.732 |
-0.000 |
| z |
0.000 |
-0.000 |
6.736 |
<r2> (average value of r
2) Å
2
| <r2> |
90.780 |
| (<r2>)1/2 |
9.528 |