Vibrational Frequencies calculated at HF/aug-cc-pVDZ
| 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' |
3761 |
3425 |
0.97 |
|
|
|
| 2 |
A' |
3244 |
2954 |
56.57 |
|
|
|
| 3 |
A' |
3201 |
2915 |
65.41 |
|
|
|
| 4 |
A' |
3104 |
2827 |
152.45 |
|
|
|
| 5 |
A' |
1611 |
1467 |
3.78 |
|
|
|
| 6 |
A' |
1598 |
1455 |
10.75 |
|
|
|
| 7 |
A' |
1576 |
1435 |
1.16 |
|
|
|
| 8 |
A' |
1365 |
1243 |
0.53 |
|
|
|
| 9 |
A' |
1282 |
1167 |
13.94 |
|
|
|
| 10 |
A' |
1004 |
914 |
6.85 |
|
|
|
| 11 |
A' |
843 |
767 |
105.02 |
|
|
|
| 12 |
A' |
414 |
377 |
5.38 |
|
|
|
| 13 |
A' |
284 |
259 |
2.31 |
|
|
|
| 14 |
A" |
3242 |
2952 |
37.70 |
|
|
|
| 15 |
A" |
3199 |
2913 |
32.52 |
|
|
|
| 16 |
A" |
3097 |
2820 |
47.77 |
|
|
|
| 17 |
A" |
1632 |
1486 |
18.23 |
|
|
|
| 18 |
A" |
1593 |
1450 |
0.64 |
|
|
|
| 19 |
A" |
1580 |
1439 |
5.95 |
|
|
|
| 20 |
A" |
1542 |
1404 |
2.72 |
|
|
|
| 21 |
A" |
1269 |
1156 |
37.45 |
|
|
|
| 22 |
A" |
1175 |
1070 |
0.18 |
|
|
|
| 23 |
A" |
1109 |
1010 |
8.01 |
|
|
|
| 24 |
A" |
233 |
212 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21478.7 cm
-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 19558.5 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/aug-cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.597 |
0.000 |
|
|
| 2 |
H |
-0.054 |
0.000 |
|
|
| 3 |
C |
0.742 |
0.000 |
|
|
| 4 |
C |
0.742 |
0.000 |
|
|
| 5 |
H |
-0.077 |
0.000 |
|
|
| 6 |
H |
-0.077 |
0.000 |
|
|
| 7 |
H |
-0.135 |
0.000 |
|
|
| 8 |
H |
-0.135 |
0.000 |
|
|
| 9 |
H |
-0.203 |
0.000 |
|
|
| 10 |
H |
-0.203 |
0.000 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.979 |
-0.434 |
0.000 |
1.071 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.962 |
-2.140 |
0.000 |
| y |
-2.140 |
-21.542 |
0.000 |
| z |
0.000 |
0.000 |
-19.983 |
|
| Traceless |
| | x | y | z |
| x |
-0.200 |
-2.140 |
0.000 |
| y |
-2.140 |
-1.069 |
0.000 |
| z |
0.000 |
0.000 |
1.269 |
|
| Polar |
| 3z2-r2 | 2.538 |
| x2-y2 | 0.580 |
| xy | -2.140 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.815 |
0.028 |
0.000 |
| y |
0.028 |
5.094 |
0.000 |
| z |
0.000 |
0.000 |
5.840 |
<r2> (average value of r
2) Å
2
| <r2> |
57.154 |
| (<r2>)1/2 |
7.560 |