Vibrational Frequencies calculated at wB97X-D/aug-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 |
3458 |
3308 |
1.76 |
|
|
|
2 |
A |
3194 |
3055 |
19.51 |
|
|
|
3 |
A |
3101 |
2966 |
32.01 |
|
|
|
4 |
A |
1549 |
1482 |
1.72 |
|
|
|
5 |
A |
1376 |
1316 |
24.02 |
|
|
|
6 |
A |
1317 |
1260 |
39.68 |
|
|
|
7 |
A |
1273 |
1217 |
12.85 |
|
|
|
8 |
A |
1227 |
1174 |
1.55 |
|
|
|
9 |
A |
1100 |
1052 |
8.57 |
|
|
|
10 |
A |
985 |
943 |
16.16 |
|
|
|
11 |
A |
938 |
897 |
35.72 |
|
|
|
12 |
A |
822 |
786 |
7.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10169.1 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 9727.7 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 wB97X-D/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.005 |
|
|
|
2 |
N |
-0.227 |
|
|
|
3 |
O |
-0.494 |
|
|
|
4 |
H |
0.304 |
|
|
|
5 |
H |
0.309 |
|
|
|
6 |
H |
0.114 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.252 |
-1.568 |
1.434 |
2.466 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.288 |
-0.204 |
-1.984 |
y |
-0.204 |
-19.201 |
-1.199 |
z |
-1.984 |
-1.199 |
-17.233 |
|
Traceless |
| x | y | z |
x |
1.929 |
-0.204 |
-1.984 |
y |
-0.204 |
-2.441 |
-1.199 |
z |
-1.984 |
-1.199 |
0.512 |
|
Polar |
3z2-r2 | 1.023 |
x2-y2 | 2.913 |
xy | -0.204 |
xz | -1.984 |
yz | -1.199 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.180 |
0.055 |
-0.021 |
y |
0.055 |
3.703 |
-0.043 |
z |
-0.021 |
-0.043 |
3.438 |
<r2> (average value of r
2) Å
2
<r2> |
33.002 |
(<r2>)1/2 |
5.745 |