Vibrational Frequencies calculated at B3LYP/Def2TZVPP
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 |
3405 |
3277 |
1.39 |
|
|
|
2 |
A |
3161 |
3043 |
24.77 |
|
|
|
3 |
A |
3070 |
2955 |
35.23 |
|
|
|
4 |
A |
1542 |
1485 |
1.83 |
|
|
|
5 |
A |
1361 |
1310 |
24.48 |
|
|
|
6 |
A |
1274 |
1226 |
41.03 |
|
|
|
7 |
A |
1257 |
1210 |
8.12 |
|
|
|
8 |
A |
1221 |
1176 |
1.91 |
|
|
|
9 |
A |
1093 |
1052 |
9.19 |
|
|
|
10 |
A |
974 |
937 |
16.40 |
|
|
|
11 |
A |
898 |
864 |
32.67 |
|
|
|
12 |
A |
764 |
735 |
6.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10008.9 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 9634.6 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 B3LYP/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.122 |
|
|
|
2 |
N |
-0.195 |
|
|
|
3 |
O |
-0.285 |
|
|
|
4 |
H |
0.094 |
|
|
|
5 |
H |
0.096 |
|
|
|
6 |
H |
0.168 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.166 |
-1.659 |
1.444 |
2.489 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.505 |
-0.296 |
-2.023 |
y |
-0.296 |
-19.235 |
-1.079 |
z |
-2.023 |
-1.079 |
-17.368 |
|
Traceless |
| x | y | z |
x |
1.797 |
-0.296 |
-2.023 |
y |
-0.296 |
-2.299 |
-1.079 |
z |
-2.023 |
-1.079 |
0.502 |
|
Polar |
3z2-r2 | 1.004 |
x2-y2 | 2.730 |
xy | -0.296 |
xz | -2.023 |
yz | -1.079 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.004 |
0.002 |
-0.079 |
y |
0.002 |
3.379 |
-0.080 |
z |
-0.079 |
-0.080 |
3.135 |
<r2> (average value of r
2) Å
2
<r2> |
33.390 |
(<r2>)1/2 |
5.778 |