Vibrational Frequencies calculated at HF/LANL2DZ
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 |
4020 |
3618 |
39.25 |
|
|
|
2 |
A |
3873 |
3486 |
45.28 |
|
|
|
3 |
A |
3452 |
3106 |
39.45 |
|
|
|
4 |
A |
3385 |
3046 |
14.40 |
|
|
|
5 |
A |
3339 |
3005 |
11.25 |
|
|
|
6 |
A |
1839 |
1655 |
305.98 |
|
|
|
7 |
A |
1816 |
1634 |
31.68 |
|
|
|
8 |
A |
1594 |
1435 |
1.65 |
|
|
|
9 |
A |
1456 |
1310 |
22.82 |
|
|
|
10 |
A |
1384 |
1245 |
89.20 |
|
|
|
11 |
A |
1138 |
1024 |
9.81 |
|
|
|
12 |
A |
1132 |
1019 |
44.14 |
|
|
|
13 |
A |
1050 |
945 |
9.09 |
|
|
|
14 |
A |
993 |
894 |
176.23 |
|
|
|
15 |
A |
762 |
685 |
3.93 |
|
|
|
16 |
A |
492 |
443 |
1.24 |
|
|
|
17 |
A |
433 |
390 |
203.20 |
|
|
|
18 |
A |
296 |
266 |
276.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16226.9 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 14602.6 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/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.542 |
|
|
|
2 |
C |
0.107 |
|
|
|
3 |
N |
-0.809 |
|
|
|
4 |
H |
0.176 |
|
|
|
5 |
H |
0.188 |
|
|
|
6 |
H |
0.186 |
|
|
|
7 |
H |
0.348 |
|
|
|
8 |
H |
0.346 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.706 |
0.179 |
0.001 |
1.715 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.704 |
0.105 |
-0.002 |
y |
0.105 |
-15.959 |
-0.000 |
z |
-0.002 |
-0.000 |
-23.631 |
|
Traceless |
| x | y | z |
x |
3.091 |
0.105 |
-0.002 |
y |
0.105 |
4.209 |
-0.000 |
z |
-0.002 |
-0.000 |
-7.300 |
|
Polar |
3z2-r2 | -14.600 |
x2-y2 | -0.745 |
xy | 0.105 |
xz | -0.002 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.189 |
-0.831 |
-0.000 |
y |
-0.831 |
3.851 |
0.000 |
z |
-0.000 |
0.000 |
1.780 |
<r2> (average value of r
2) Å
2
<r2> |
50.138 |
(<r2>)1/2 |
7.081 |