Vibrational Frequencies calculated at HF/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' |
3841 |
3488 |
35.14 |
77.12 |
0.71 |
0.83 |
| 2 |
A' |
3714 |
3373 |
3.54 |
138.27 |
0.17 |
0.30 |
| 3 |
A' |
3097 |
2812 |
136.80 |
160.39 |
0.39 |
0.56 |
| 4 |
A' |
1812 |
1646 |
39.63 |
9.05 |
0.60 |
0.75 |
| 5 |
A' |
1517 |
1378 |
22.72 |
7.54 |
0.14 |
0.24 |
| 6 |
A' |
1495 |
1358 |
31.64 |
6.63 |
0.75 |
0.86 |
| 7 |
A' |
1144 |
1039 |
19.78 |
3.09 |
0.64 |
0.78 |
| 8 |
A" |
1211 |
1100 |
12.05 |
1.02 |
0.75 |
0.86 |
| 9 |
A" |
779 |
707 |
194.43 |
0.43 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9305.9 cm
-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 8449.8 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-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.139 |
|
|
|
| 2 |
N |
-0.124 |
|
|
|
| 3 |
H |
0.022 |
|
|
|
| 4 |
H |
0.108 |
|
|
|
| 5 |
H |
0.132 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.389 |
-3.041 |
0.000 |
3.343 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.867 |
-2.241 |
0.000 |
| y |
-2.241 |
-13.366 |
0.000 |
| z |
0.000 |
0.000 |
-13.381 |
|
| Traceless |
| | x | y | z |
| x |
1.507 |
-2.241 |
0.000 |
| y |
-2.241 |
-0.743 |
0.000 |
| z |
0.000 |
0.000 |
-0.764 |
|
| Polar |
| 3z2-r2 | -1.529 |
| x2-y2 | 1.500 |
| xy | -2.241 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.631 |
-0.297 |
0.000 |
| y |
-0.297 |
3.359 |
0.000 |
| z |
0.000 |
0.000 |
1.588 |
<r2> (average value of r
2) Å
2
| <r2> |
19.610 |
| (<r2>)1/2 |
4.428 |