Vibrational Frequencies calculated at PBEPBEultrafine/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 |
3277 |
3241 |
5.04 |
|
|
|
2 |
A |
3079 |
3044 |
22.03 |
|
|
|
3 |
A |
2991 |
2958 |
34.74 |
|
|
|
4 |
A |
1481 |
1465 |
1.19 |
|
|
|
5 |
A |
1324 |
1309 |
21.38 |
|
|
|
6 |
A |
1233 |
1219 |
34.55 |
|
|
|
7 |
A |
1212 |
1198 |
9.56 |
|
|
|
8 |
A |
1164 |
1151 |
2.28 |
|
|
|
9 |
A |
1051 |
1039 |
8.62 |
|
|
|
10 |
A |
938 |
928 |
15.50 |
|
|
|
11 |
A |
883 |
873 |
27.64 |
|
|
|
12 |
A |
748 |
739 |
6.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9690.4 cm
-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 9581.9 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 PBEPBEultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.100 |
|
|
|
2 |
N |
-0.206 |
|
|
|
3 |
O |
-0.386 |
|
|
|
4 |
H |
0.279 |
|
|
|
5 |
H |
0.299 |
|
|
|
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 |
|
1.131 |
-1.528 |
1.368 |
2.342 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.727 |
-0.281 |
-1.970 |
y |
-0.281 |
-19.429 |
-1.068 |
z |
-1.970 |
-1.068 |
-17.577 |
|
Traceless |
| x | y | z |
x |
1.776 |
-0.281 |
-1.970 |
y |
-0.281 |
-2.277 |
-1.068 |
z |
-1.970 |
-1.068 |
0.501 |
|
Polar |
3z2-r2 | 1.002 |
x2-y2 | 2.702 |
xy | -0.281 |
xz | -1.970 |
yz | -1.068 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.451 |
0.025 |
-0.032 |
y |
0.025 |
3.946 |
-0.066 |
z |
-0.032 |
-0.066 |
3.718 |
<r2> (average value of r
2) Å
2
<r2> |
33.841 |
(<r2>)1/2 |
5.817 |