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 |
3567 |
3412 |
0.92 |
|
|
|
| 2 |
A |
3138 |
3002 |
2.07 |
|
|
|
| 3 |
A |
3089 |
2955 |
4.63 |
|
|
|
| 4 |
A |
3006 |
2875 |
135.33 |
|
|
|
| 5 |
A |
1543 |
1476 |
2.37 |
|
|
|
| 6 |
A |
1515 |
1450 |
0.71 |
|
|
|
| 7 |
A |
1486 |
1422 |
0.01 |
|
|
|
| 8 |
A |
1443 |
1381 |
0.01 |
|
|
|
| 9 |
A |
1265 |
1210 |
10.60 |
|
|
|
| 10 |
A |
1160 |
1109 |
1.35 |
|
|
|
| 11 |
A |
1136 |
1086 |
0.00 |
|
|
|
| 12 |
A |
938 |
897 |
10.38 |
|
|
|
| 13 |
A |
733 |
701 |
174.60 |
|
|
|
| 14 |
A |
340 |
325 |
10.42 |
|
|
|
| 15 |
A |
302 |
289 |
0.27 |
|
|
|
| 16 |
A |
184 |
176 |
0.15 |
|
|
|
| 17 |
B |
3583 |
3428 |
3.39 |
|
|
|
| 18 |
B |
3138 |
3002 |
49.26 |
|
|
|
| 19 |
B |
3089 |
2955 |
68.06 |
|
|
|
| 20 |
B |
2994 |
2864 |
11.27 |
|
|
|
| 21 |
B |
1519 |
1453 |
14.86 |
|
|
|
| 22 |
B |
1483 |
1419 |
17.80 |
|
|
|
| 23 |
B |
1459 |
1395 |
0.40 |
|
|
|
| 24 |
B |
1430 |
1368 |
0.96 |
|
|
|
| 25 |
B |
1177 |
1126 |
5.30 |
|
|
|
| 26 |
B |
1132 |
1083 |
14.01 |
|
|
|
| 27 |
B |
1035 |
990 |
0.40 |
|
|
|
| 28 |
B |
734 |
702 |
39.97 |
|
|
|
| 29 |
B |
510 |
488 |
3.21 |
|
|
|
| 30 |
B |
230 |
220 |
1.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24177.7 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 23128.4 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 |
-0.343 |
|
|
|
| 2 |
N |
-0.343 |
|
|
|
| 3 |
C |
-0.404 |
|
|
|
| 4 |
C |
-0.404 |
|
|
|
| 5 |
H |
0.301 |
|
|
|
| 6 |
H |
0.301 |
|
|
|
| 7 |
H |
0.157 |
|
|
|
| 8 |
H |
0.134 |
|
|
|
| 9 |
H |
0.155 |
|
|
|
| 10 |
H |
0.157 |
|
|
|
| 11 |
H |
0.134 |
|
|
|
| 12 |
H |
0.155 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
1.603 |
1.603 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.197 |
-1.835 |
0.000 |
| y |
-1.835 |
-26.042 |
0.000 |
| z |
0.000 |
0.000 |
-30.169 |
|
| Traceless |
| | x | y | z |
| x |
3.909 |
-1.835 |
0.000 |
| y |
-1.835 |
1.140 |
0.000 |
| z |
0.000 |
0.000 |
-5.049 |
|
| Polar |
| 3z2-r2 | -10.098 |
| x2-y2 | 1.845 |
| xy | -1.835 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.670 |
-0.128 |
0.000 |
| y |
-0.128 |
7.251 |
0.000 |
| z |
0.000 |
0.000 |
6.238 |
<r2> (average value of r
2) Å
2
| <r2> |
91.503 |
| (<r2>)1/2 |
9.566 |