Vibrational Frequencies calculated at B3PW91/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 |
3840 |
3693 |
18.72 |
|
|
|
2 |
A |
3605 |
3466 |
2.47 |
|
|
|
3 |
A |
3519 |
3384 |
0.85 |
|
|
|
4 |
A |
3100 |
2981 |
27.66 |
|
|
|
5 |
A |
3025 |
2909 |
58.19 |
|
|
|
6 |
A |
1661 |
1598 |
25.78 |
|
|
|
7 |
A |
1500 |
1442 |
0.06 |
|
|
|
8 |
A |
1418 |
1363 |
33.72 |
|
|
|
9 |
A |
1384 |
1331 |
1.38 |
|
|
|
10 |
A |
1368 |
1315 |
5.29 |
|
|
|
11 |
A |
1163 |
1118 |
32.17 |
|
|
|
12 |
A |
1106 |
1064 |
27.10 |
|
|
|
13 |
A |
1011 |
972 |
227.43 |
|
|
|
14 |
A |
907 |
872 |
3.60 |
|
|
|
15 |
A |
809 |
778 |
157.50 |
|
|
|
16 |
A |
480 |
461 |
45.86 |
|
|
|
17 |
A |
398 |
383 |
87.60 |
|
|
|
18 |
A |
276 |
266 |
68.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15284.3 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 14697.4 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 B3PW91/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.311 |
|
|
|
2 |
C |
0.080 |
|
|
|
3 |
O |
-0.337 |
|
|
|
4 |
H |
0.132 |
|
|
|
5 |
H |
0.120 |
|
|
|
6 |
H |
0.057 |
|
|
|
7 |
H |
0.083 |
|
|
|
8 |
H |
0.177 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.356 |
-1.074 |
1.225 |
1.668 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.149 |
-1.383 |
-1.916 |
y |
-1.383 |
-17.233 |
-1.373 |
z |
-1.916 |
-1.373 |
-16.617 |
|
Traceless |
| x | y | z |
x |
-6.224 |
-1.383 |
-1.916 |
y |
-1.383 |
2.650 |
-1.373 |
z |
-1.916 |
-1.373 |
3.574 |
|
Polar |
3z2-r2 | 7.148 |
x2-y2 | -5.916 |
xy | -1.383 |
xz | -1.916 |
yz | -1.373 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.222 |
-0.062 |
-0.088 |
y |
-0.062 |
3.880 |
-0.124 |
z |
-0.088 |
-0.124 |
3.773 |
<r2> (average value of r
2) Å
2
<r2> |
49.523 |
(<r2>)1/2 |
7.037 |