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 |
A |
3437 |
3389 |
0.00 |
|
|
|
| 2 |
A |
3043 |
3000 |
2.70 |
|
|
|
| 3 |
A |
2997 |
2956 |
3.59 |
|
|
|
| 4 |
A |
2920 |
2879 |
143.18 |
|
|
|
| 5 |
A |
1517 |
1496 |
0.77 |
|
|
|
| 6 |
A |
1488 |
1467 |
0.95 |
|
|
|
| 7 |
A |
1456 |
1436 |
0.07 |
|
|
|
| 8 |
A |
1414 |
1394 |
0.00 |
|
|
|
| 9 |
A |
1225 |
1208 |
10.88 |
|
|
|
| 10 |
A |
1111 |
1096 |
0.04 |
|
|
|
| 11 |
A |
1059 |
1044 |
3.84 |
|
|
|
| 12 |
A |
918 |
905 |
21.02 |
|
|
|
| 13 |
A |
683 |
674 |
121.08 |
|
|
|
| 14 |
A |
331 |
327 |
9.46 |
|
|
|
| 15 |
A |
288 |
284 |
0.08 |
|
|
|
| 16 |
A |
178 |
175 |
0.39 |
|
|
|
| 17 |
B |
3456 |
3408 |
1.67 |
|
|
|
| 18 |
B |
3042 |
3000 |
64.15 |
|
|
|
| 19 |
B |
2998 |
2956 |
78.74 |
|
|
|
| 20 |
B |
2903 |
2862 |
12.98 |
|
|
|
| 21 |
B |
1488 |
1468 |
10.42 |
|
|
|
| 22 |
B |
1450 |
1430 |
14.18 |
|
|
|
| 23 |
B |
1425 |
1405 |
0.30 |
|
|
|
| 24 |
B |
1400 |
1380 |
0.54 |
|
|
|
| 25 |
B |
1140 |
1124 |
2.47 |
|
|
|
| 26 |
B |
1106 |
1091 |
17.02 |
|
|
|
| 27 |
B |
976 |
963 |
0.13 |
|
|
|
| 28 |
B |
746 |
736 |
30.98 |
|
|
|
| 29 |
B |
494 |
488 |
2.18 |
|
|
|
| 30 |
B |
215 |
212 |
1.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23453.0 cm
-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 23124.7 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 |
-0.162 |
|
|
|
| 2 |
N |
-0.162 |
|
|
|
| 3 |
C |
-0.156 |
|
|
|
| 4 |
C |
-0.156 |
|
|
|
| 5 |
H |
0.112 |
|
|
|
| 6 |
H |
0.112 |
|
|
|
| 7 |
H |
0.079 |
|
|
|
| 8 |
H |
0.052 |
|
|
|
| 9 |
H |
0.075 |
|
|
|
| 10 |
H |
0.079 |
|
|
|
| 11 |
H |
0.052 |
|
|
|
| 12 |
H |
0.075 |
|
|
|
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 |
1.357 |
1.357 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.086 |
-1.604 |
0.000 |
| y |
-1.604 |
-26.205 |
0.000 |
| z |
0.000 |
0.000 |
-29.710 |
|
| Traceless |
| | x | y | z |
| x |
3.871 |
-1.604 |
0.000 |
| y |
-1.604 |
0.693 |
0.000 |
| z |
0.000 |
0.000 |
-4.564 |
|
| Polar |
| 3z2-r2 | -9.129 |
| x2-y2 | 2.119 |
| xy | -1.604 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.982 |
-0.138 |
0.000 |
| y |
-0.138 |
7.779 |
0.000 |
| z |
0.000 |
0.000 |
6.246 |
<r2> (average value of r
2) Å
2
| <r2> |
92.425 |
| (<r2>)1/2 |
9.614 |