Vibrational Frequencies calculated at HF/6-31+G**
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' |
3638 |
3289 |
7.23 |
|
|
|
2 |
A' |
3546 |
3206 |
3.44 |
|
|
|
3 |
A' |
1937 |
1751 |
14.36 |
|
|
|
4 |
A' |
1461 |
1321 |
19.04 |
|
|
|
5 |
A' |
1185 |
1071 |
19.26 |
|
|
|
6 |
A' |
1004 |
908 |
37.27 |
|
|
|
7 |
A' |
688 |
622 |
123.57 |
|
|
|
8 |
A" |
3478 |
3145 |
23.02 |
|
|
|
9 |
A" |
1268 |
1147 |
56.89 |
|
|
|
10 |
A" |
1108 |
1002 |
14.60 |
|
|
|
11 |
A" |
894 |
808 |
11.47 |
|
|
|
12 |
A" |
708 |
640 |
9.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10456.3 cm
-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 9454.6 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 HF/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.436 |
|
|
|
2 |
C |
-0.122 |
|
|
|
3 |
C |
-0.122 |
|
|
|
4 |
H |
0.271 |
|
|
|
5 |
H |
0.204 |
|
|
|
6 |
H |
0.204 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.348 |
-1.849 |
0.000 |
2.288 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.018 |
2.781 |
0.000 |
y |
2.781 |
-19.958 |
0.000 |
z |
0.000 |
0.000 |
-14.188 |
|
Traceless |
| x | y | z |
x |
-1.945 |
2.781 |
0.000 |
y |
2.781 |
-3.355 |
0.000 |
z |
0.000 |
0.000 |
5.300 |
|
Polar |
3z2-r2 | 10.600 |
x2-y2 | 0.940 |
xy | 2.781 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.931 |
0.164 |
0.000 |
y |
0.164 |
4.145 |
0.000 |
z |
0.000 |
0.000 |
4.839 |
<r2> (average value of r
2) Å
2
<r2> |
33.012 |
(<r2>)1/2 |
5.746 |