Vibrational Frequencies calculated at PBEPBE/6-311+G(3df,2p)
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' |
873 |
865 |
8.07 |
|
|
|
2 |
A' |
915 |
908 |
1.45 |
|
|
|
3 |
A' |
1049 |
1040 |
28.05 |
|
|
|
4 |
A' |
1069 |
1060 |
23.15 |
|
|
|
5 |
A' |
1114 |
1105 |
3.58 |
|
|
|
6 |
A' |
1147 |
1137 |
3.46 |
|
|
|
7 |
A' |
1241 |
1231 |
0.35 |
|
|
|
8 |
A' |
1330 |
1319 |
5.57 |
|
|
|
9 |
A' |
1389 |
1378 |
11.68 |
|
|
|
10 |
A' |
1457 |
1445 |
17.05 |
|
|
|
11 |
A' |
1506 |
1494 |
8.78 |
|
|
|
12 |
A' |
3170 |
3144 |
4.01 |
|
|
|
13 |
A' |
3174 |
3148 |
0.83 |
|
|
|
14 |
A' |
3200 |
3174 |
1.38 |
|
|
|
15 |
A' |
3567 |
3537 |
38.76 |
|
|
|
16 |
A" |
524 |
519 |
80.51 |
|
|
|
17 |
A" |
630 |
624 |
12.23 |
|
|
|
18 |
A" |
664 |
658 |
2.52 |
|
|
|
19 |
A" |
702 |
696 |
34.43 |
|
|
|
20 |
A" |
774 |
768 |
42.25 |
|
|
|
21 |
A" |
836 |
829 |
5.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15164.4 cm
-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 15040.0 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 PBEPBE/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.917 |
|
|
|
2 |
H |
0.142 |
|
|
|
3 |
C |
0.172 |
|
|
|
4 |
H |
0.147 |
|
|
|
5 |
C |
0.208 |
|
|
|
6 |
H |
0.138 |
|
|
|
7 |
H |
0.146 |
|
|
|
8 |
C |
0.707 |
|
|
|
9 |
N |
-0.741 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.125 |
3.510 |
0.000 |
3.686 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.176 |
-3.297 |
0.000 |
y |
-3.297 |
-26.106 |
0.000 |
z |
0.000 |
0.000 |
-32.185 |
|
Traceless |
| x | y | z |
x |
1.970 |
-3.297 |
0.000 |
y |
-3.297 |
3.574 |
0.000 |
z |
0.000 |
0.000 |
-5.544 |
|
Polar |
3z2-r2 | -11.088 |
x2-y2 | -1.070 |
xy | -3.297 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.831 |
-0.027 |
0.000 |
y |
-0.027 |
8.443 |
0.000 |
z |
0.000 |
0.000 |
5.111 |
<r2> (average value of r
2) Å
2
<r2> |
80.587 |
(<r2>)1/2 |
8.977 |