Vibrational Frequencies calculated at SVWN/TZVP
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' |
3066 |
3031 |
19.43 |
|
|
|
2 |
A' |
3009 |
2974 |
11.43 |
|
|
|
3 |
A' |
2882 |
2849 |
94.89 |
|
|
|
4 |
A' |
2880 |
2847 |
32.11 |
|
|
|
5 |
A' |
1735 |
1715 |
14.52 |
|
|
|
6 |
A' |
1442 |
1425 |
21.72 |
|
|
|
7 |
A' |
1407 |
1391 |
7.35 |
|
|
|
8 |
A' |
1366 |
1350 |
3.12 |
|
|
|
9 |
A' |
1190 |
1176 |
20.30 |
|
|
|
10 |
A' |
1085 |
1072 |
0.03 |
|
|
|
11 |
A' |
1002 |
990 |
18.30 |
|
|
|
12 |
A' |
466 |
461 |
6.04 |
|
|
|
13 |
A" |
3034 |
2999 |
5.04 |
|
|
|
14 |
A" |
1396 |
1380 |
8.69 |
|
|
|
15 |
A" |
1095 |
1083 |
0.00 |
|
|
|
16 |
A" |
1027 |
1016 |
22.66 |
|
|
|
17 |
A" |
688 |
680 |
2.07 |
|
|
|
18 |
A" |
240 |
237 |
11.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14503.8 cm
-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 14337.1 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 SVWN/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.424 |
|
|
|
2 |
N |
-0.100 |
|
|
|
3 |
C |
-0.225 |
|
|
|
4 |
H |
0.118 |
|
|
|
5 |
H |
0.185 |
|
|
|
6 |
H |
0.185 |
|
|
|
7 |
H |
0.096 |
|
|
|
8 |
H |
0.165 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.203 |
-1.453 |
0.000 |
1.467 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.575 |
0.754 |
0.000 |
y |
0.754 |
-21.530 |
0.000 |
z |
0.000 |
0.000 |
-20.055 |
|
Traceless |
| x | y | z |
x |
4.217 |
0.754 |
0.000 |
y |
0.754 |
-3.215 |
0.000 |
z |
0.000 |
0.000 |
-1.002 |
|
Polar |
3z2-r2 | -2.004 |
x2-y2 | 4.954 |
xy | 0.754 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.889 |
0.015 |
0.000 |
y |
0.015 |
4.908 |
0.000 |
z |
0.000 |
0.000 |
3.570 |
<r2> (average value of r
2) Å
2
<r2> |
48.193 |
(<r2>)1/2 |
6.942 |