Vibrational Frequencies calculated at B1B95/6-31+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' |
3579 |
3424 |
0.79 |
|
|
|
| 2 |
A' |
3139 |
3003 |
33.15 |
|
|
|
| 3 |
A' |
3082 |
2948 |
51.97 |
|
|
|
| 4 |
A' |
2959 |
2830 |
170.13 |
|
|
|
| 5 |
A' |
1517 |
1451 |
3.32 |
|
|
|
| 6 |
A' |
1494 |
1430 |
13.60 |
|
|
|
| 7 |
A' |
1465 |
1402 |
1.73 |
|
|
|
| 8 |
A' |
1264 |
1209 |
0.15 |
|
|
|
| 9 |
A' |
1182 |
1131 |
8.23 |
|
|
|
| 10 |
A' |
961 |
919 |
7.47 |
|
|
|
| 11 |
A' |
771 |
737 |
130.66 |
|
|
|
| 12 |
A' |
375 |
359 |
6.53 |
|
|
|
| 13 |
A' |
262 |
250 |
2.97 |
|
|
|
| 14 |
A" |
3139 |
3003 |
24.07 |
|
|
|
| 15 |
A" |
3085 |
2951 |
23.81 |
|
|
|
| 16 |
A" |
2956 |
2827 |
60.72 |
|
|
|
| 17 |
A" |
1516 |
1450 |
17.66 |
|
|
|
| 18 |
A" |
1486 |
1422 |
3.12 |
|
|
|
| 19 |
A" |
1473 |
1409 |
8.23 |
|
|
|
| 20 |
A" |
1438 |
1376 |
0.36 |
|
|
|
| 21 |
A" |
1202 |
1150 |
31.70 |
|
|
|
| 22 |
A" |
1103 |
1055 |
0.46 |
|
|
|
| 23 |
A" |
1034 |
989 |
8.85 |
|
|
|
| 24 |
A" |
237 |
227 |
0.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20358.3 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 19474.8 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 B1B95/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.376 |
|
|
|
| 2 |
H |
0.288 |
|
|
|
| 3 |
C |
-0.384 |
|
|
|
| 4 |
C |
-0.384 |
|
|
|
| 5 |
H |
0.127 |
|
|
|
| 6 |
H |
0.127 |
|
|
|
| 7 |
H |
0.151 |
|
|
|
| 8 |
H |
0.151 |
|
|
|
| 9 |
H |
0.150 |
|
|
|
| 10 |
H |
0.150 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.996 |
-0.395 |
0.000 |
1.071 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-21.094 |
-2.368 |
0.000 |
| y |
-2.368 |
-21.635 |
0.000 |
| z |
0.000 |
0.000 |
-19.775 |
|
| Traceless |
| | x | y | z |
| x |
-0.389 |
-2.368 |
0.000 |
| y |
-2.368 |
-1.201 |
0.000 |
| z |
0.000 |
0.000 |
1.590 |
|
| Polar |
| 3z2-r2 | 3.180 |
| x2-y2 | 0.541 |
| xy | -2.368 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.661 |
0.157 |
0.000 |
| y |
0.157 |
5.034 |
0.000 |
| z |
0.000 |
0.000 |
5.589 |
<r2> (average value of r
2) Å
2
| <r2> |
57.147 |
| (<r2>)1/2 |
7.560 |