Vibrational Frequencies calculated at PBEPBE/6-31G*
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' |
3081 |
3037 |
36.11 |
|
|
|
2 |
A' |
3018 |
2975 |
24.16 |
|
|
|
3 |
A' |
2919 |
2877 |
82.32 |
|
|
|
4 |
A' |
2907 |
2866 |
44.94 |
|
|
|
5 |
A' |
1706 |
1682 |
16.06 |
|
|
|
6 |
A' |
1487 |
1466 |
18.62 |
|
|
|
7 |
A' |
1455 |
1435 |
3.34 |
|
|
|
8 |
A' |
1410 |
1389 |
1.62 |
|
|
|
9 |
A' |
1209 |
1192 |
13.04 |
|
|
|
10 |
A' |
1103 |
1087 |
0.52 |
|
|
|
11 |
A' |
960 |
946 |
13.62 |
|
|
|
12 |
A' |
464 |
458 |
5.78 |
|
|
|
13 |
A" |
3043 |
2999 |
16.94 |
|
|
|
14 |
A" |
1456 |
1436 |
4.44 |
|
|
|
15 |
A" |
1116 |
1100 |
0.04 |
|
|
|
16 |
A" |
1012 |
997 |
18.34 |
|
|
|
17 |
A" |
684 |
674 |
1.45 |
|
|
|
18 |
A" |
229 |
226 |
8.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14629.7 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 14420.4 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 PBEPBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.374 |
|
|
|
2 |
N |
-0.253 |
|
|
|
3 |
C |
-0.156 |
|
|
|
4 |
H |
0.138 |
|
|
|
5 |
H |
0.180 |
|
|
|
6 |
H |
0.180 |
|
|
|
7 |
H |
0.126 |
|
|
|
8 |
H |
0.158 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.232 |
-1.338 |
0.000 |
1.358 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.300 |
0.643 |
0.000 |
y |
0.643 |
-20.702 |
0.000 |
z |
0.000 |
0.000 |
-19.521 |
|
Traceless |
| x | y | z |
x |
3.811 |
0.643 |
0.000 |
y |
0.643 |
-2.791 |
0.000 |
z |
0.000 |
0.000 |
-1.020 |
|
Polar |
3z2-r2 | -2.040 |
x2-y2 | 4.402 |
xy | 0.643 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.190 |
0.119 |
0.000 |
y |
0.119 |
4.132 |
0.000 |
z |
0.000 |
0.000 |
2.726 |
<r2> (average value of r
2) Å
2
<r2> |
48.769 |
(<r2>)1/2 |
6.984 |