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 |
3524 |
3475 |
11.30 |
|
|
|
2 |
A |
3446 |
3398 |
0.75 |
|
|
|
3 |
A |
2309 |
2276 |
0.29 |
|
|
|
4 |
A |
1623 |
1601 |
7.11 |
|
|
|
5 |
A |
1178 |
1162 |
0.00 |
|
|
|
6 |
A |
813 |
801 |
2.83 |
|
|
|
7 |
A |
529 |
522 |
118.39 |
|
|
|
8 |
A |
424 |
418 |
14.02 |
|
|
|
9 |
A |
387 |
381 |
7.90 |
|
|
|
10 |
A |
161 |
159 |
22.03 |
|
|
|
11 |
B |
3523 |
3474 |
10.67 |
|
|
|
12 |
B |
3450 |
3402 |
2.42 |
|
|
|
13 |
B |
1623 |
1600 |
14.06 |
|
|
|
14 |
B |
1355 |
1336 |
108.29 |
|
|
|
15 |
B |
1178 |
1162 |
0.01 |
|
|
|
16 |
B |
591 |
583 |
292.97 |
|
|
|
17 |
B |
387 |
382 |
13.92 |
|
|
|
18 |
B |
163 |
160 |
23.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13332.0 cm
-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 13145.4 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 |
C |
-0.117 |
|
|
|
2 |
C |
-0.117 |
|
|
|
3 |
N |
-0.186 |
|
|
|
4 |
N |
-0.186 |
|
|
|
5 |
H |
0.151 |
|
|
|
6 |
H |
0.152 |
|
|
|
7 |
H |
0.151 |
|
|
|
8 |
H |
0.152 |
|
|
|
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 |
1.268 |
1.268 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.642 |
3.714 |
0.000 |
y |
3.714 |
-13.600 |
0.000 |
z |
0.000 |
0.000 |
-23.781 |
|
Traceless |
| x | y | z |
x |
-4.952 |
3.714 |
0.000 |
y |
3.714 |
10.112 |
0.000 |
z |
0.000 |
0.000 |
-5.160 |
|
Polar |
3z2-r2 | -10.320 |
x2-y2 | -10.042 |
xy | 3.714 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.906 |
0.251 |
0.000 |
y |
0.251 |
10.265 |
0.000 |
z |
0.000 |
0.000 |
3.894 |
<r2> (average value of r
2) Å
2
<r2> |
97.224 |
(<r2>)1/2 |
9.860 |