Vibrational Frequencies calculated at HF/cc-pVQZ
| 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' |
3763 |
3418 |
1.16 |
|
|
|
| 2 |
A' |
3224 |
2929 |
56.12 |
|
|
|
| 3 |
A' |
3185 |
2893 |
62.79 |
|
|
|
| 4 |
A' |
3090 |
2807 |
160.33 |
|
|
|
| 5 |
A' |
1634 |
1484 |
2.95 |
|
|
|
| 6 |
A' |
1619 |
1471 |
9.78 |
|
|
|
| 7 |
A' |
1597 |
1450 |
1.04 |
|
|
|
| 8 |
A' |
1377 |
1251 |
0.54 |
|
|
|
| 9 |
A' |
1294 |
1176 |
14.42 |
|
|
|
| 10 |
A' |
1001 |
909 |
6.56 |
|
|
|
| 11 |
A' |
828 |
752 |
111.36 |
|
|
|
| 12 |
A' |
411 |
373 |
6.13 |
|
|
|
| 13 |
A' |
279 |
254 |
2.49 |
|
|
|
| 14 |
A" |
3222 |
2927 |
39.28 |
|
|
|
| 15 |
A" |
3182 |
2890 |
34.39 |
|
|
|
| 16 |
A" |
3083 |
2801 |
41.34 |
|
|
|
| 17 |
A" |
1642 |
1492 |
17.86 |
|
|
|
| 18 |
A" |
1611 |
1463 |
0.11 |
|
|
|
| 19 |
A" |
1602 |
1456 |
7.05 |
|
|
|
| 20 |
A" |
1565 |
1421 |
3.05 |
|
|
|
| 21 |
A" |
1267 |
1151 |
39.08 |
|
|
|
| 22 |
A" |
1188 |
1079 |
0.61 |
|
|
|
| 23 |
A" |
1119 |
1017 |
8.53 |
|
|
|
| 24 |
A" |
231 |
210 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21506.7 cm
-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 19536.7 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/cc-pVQZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.318 |
|
|
|
| 2 |
H |
0.123 |
|
|
|
| 3 |
C |
-0.057 |
|
|
|
| 4 |
C |
-0.057 |
|
|
|
| 5 |
H |
0.008 |
|
|
|
| 6 |
H |
0.008 |
|
|
|
| 7 |
H |
0.064 |
|
|
|
| 8 |
H |
0.064 |
|
|
|
| 9 |
H |
0.083 |
|
|
|
| 10 |
H |
0.083 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.942 |
-0.379 |
0.000 |
1.016 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.841 |
-2.076 |
0.000 |
| y |
-2.076 |
-21.288 |
0.000 |
| z |
0.000 |
0.000 |
-19.849 |
|
| Traceless |
| | x | y | z |
| x |
-0.272 |
-2.076 |
0.000 |
| y |
-2.076 |
-0.943 |
0.000 |
| z |
0.000 |
0.000 |
1.216 |
|
| Polar |
| 3z2-r2 | 2.431 |
| x2-y2 | 0.448 |
| xy | -2.076 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.615 |
-0.025 |
0.000 |
| y |
-0.025 |
4.850 |
0.000 |
| z |
0.000 |
0.000 |
5.626 |
<r2> (average value of r
2) Å
2
| <r2> |
56.778 |
| (<r2>)1/2 |
7.535 |