Vibrational Frequencies calculated at B1B95/6-311G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3179 |
3052 |
1.16 |
|
|
|
| 2 |
A1 |
3036 |
2915 |
14.66 |
|
|
|
| 3 |
A1 |
1708 |
1640 |
15.56 |
|
|
|
| 4 |
A1 |
1487 |
1427 |
1.03 |
|
|
|
| 5 |
A1 |
1405 |
1349 |
22.56 |
|
|
|
| 6 |
A1 |
1110 |
1066 |
5.62 |
|
|
|
| 7 |
A1 |
896 |
861 |
0.16 |
|
|
|
| 8 |
A1 |
412 |
396 |
0.81 |
|
|
|
| 9 |
A2 |
3108 |
2984 |
0.00 |
|
|
|
| 10 |
A2 |
1490 |
1431 |
0.00 |
|
|
|
| 11 |
A2 |
1088 |
1045 |
0.00 |
|
|
|
| 12 |
A2 |
488 |
468 |
0.00 |
|
|
|
| 13 |
A2 |
119 |
114 |
0.00 |
|
|
|
| 14 |
B1 |
3104 |
2980 |
35.84 |
|
|
|
| 15 |
B1 |
1522 |
1462 |
27.03 |
|
|
|
| 16 |
B1 |
949 |
911 |
1.80 |
|
|
|
| 17 |
B1 |
273 |
263 |
0.21 |
|
|
|
| 18 |
B2 |
3178 |
3051 |
29.89 |
|
|
|
| 19 |
B2 |
3035 |
2914 |
1.84 |
|
|
|
| 20 |
B2 |
1467 |
1408 |
15.28 |
|
|
|
| 21 |
B2 |
1384 |
1329 |
2.78 |
|
|
|
| 22 |
B2 |
1184 |
1137 |
16.05 |
|
|
|
| 23 |
B2 |
973 |
934 |
16.74 |
|
|
|
| 24 |
B2 |
638 |
613 |
0.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18617.0 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 17874.1 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 B1B95/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.140 |
|
|
|
| 2 |
N |
-0.140 |
|
|
|
| 3 |
C |
-0.288 |
|
|
|
| 4 |
C |
-0.288 |
|
|
|
| 5 |
H |
0.150 |
|
|
|
| 6 |
H |
0.150 |
|
|
|
| 7 |
H |
0.139 |
|
|
|
| 8 |
H |
0.139 |
|
|
|
| 9 |
H |
0.139 |
|
|
|
| 10 |
H |
0.139 |
|
|
|
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 |
3.236 |
3.236 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.425 |
0.000 |
0.000 |
| y |
0.000 |
-23.482 |
0.000 |
| z |
0.000 |
0.000 |
-28.909 |
|
| Traceless |
| | x | y | z |
| x |
1.771 |
0.000 |
0.000 |
| y |
0.000 |
3.185 |
0.000 |
| z |
0.000 |
0.000 |
-4.956 |
|
| Polar |
| 3z2-r2 | -9.912 |
| x2-y2 | -0.943 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.237 |
0.000 |
0.000 |
| y |
0.000 |
7.328 |
0.000 |
| z |
0.000 |
0.000 |
5.068 |
<r2> (average value of r
2) Å
2
| <r2> |
78.919 |
| (<r2>)1/2 |
8.884 |