Vibrational Frequencies calculated at B1B95/6-31G**
| 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 |
3554 |
3394 |
0.47 |
|
|
|
| 2 |
A |
3140 |
2999 |
2.57 |
|
|
|
| 3 |
A |
3092 |
2952 |
6.31 |
|
|
|
| 4 |
A |
3007 |
2871 |
116.56 |
|
|
|
| 5 |
A |
1549 |
1479 |
2.15 |
|
|
|
| 6 |
A |
1525 |
1456 |
1.07 |
|
|
|
| 7 |
A |
1495 |
1427 |
0.03 |
|
|
|
| 8 |
A |
1451 |
1386 |
0.01 |
|
|
|
| 9 |
A |
1270 |
1213 |
13.84 |
|
|
|
| 10 |
A |
1162 |
1110 |
1.25 |
|
|
|
| 11 |
A |
1137 |
1086 |
0.00 |
|
|
|
| 12 |
A |
946 |
904 |
13.03 |
|
|
|
| 13 |
A |
735 |
702 |
162.62 |
|
|
|
| 14 |
A |
337 |
322 |
10.52 |
|
|
|
| 15 |
A |
311 |
297 |
0.02 |
|
|
|
| 16 |
A |
181 |
173 |
0.43 |
|
|
|
| 17 |
B |
3571 |
3409 |
1.58 |
|
|
|
| 18 |
B |
3140 |
2998 |
50.09 |
|
|
|
| 19 |
B |
3091 |
2952 |
73.15 |
|
|
|
| 20 |
B |
2992 |
2857 |
9.10 |
|
|
|
| 21 |
B |
1528 |
1459 |
11.03 |
|
|
|
| 22 |
B |
1487 |
1420 |
14.55 |
|
|
|
| 23 |
B |
1458 |
1392 |
0.13 |
|
|
|
| 24 |
B |
1434 |
1369 |
0.52 |
|
|
|
| 25 |
B |
1178 |
1125 |
5.33 |
|
|
|
| 26 |
B |
1136 |
1084 |
16.16 |
|
|
|
| 27 |
B |
1036 |
990 |
0.53 |
|
|
|
| 28 |
B |
757 |
723 |
37.94 |
|
|
|
| 29 |
B |
505 |
482 |
3.04 |
|
|
|
| 30 |
B |
225 |
215 |
1.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24215.3 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 23120.8 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 B1B95/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.396 |
|
|
|
| 2 |
N |
-0.396 |
|
|
|
| 3 |
C |
-0.218 |
|
|
|
| 4 |
C |
-0.218 |
|
|
|
| 5 |
H |
0.263 |
|
|
|
| 6 |
H |
0.263 |
|
|
|
| 7 |
H |
0.126 |
|
|
|
| 8 |
H |
0.101 |
|
|
|
| 9 |
H |
0.124 |
|
|
|
| 10 |
H |
0.126 |
|
|
|
| 11 |
H |
0.101 |
|
|
|
| 12 |
H |
0.124 |
|
|
|
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 |
1.466 |
1.466 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.575 |
-1.759 |
0.000 |
| y |
-1.759 |
-25.509 |
0.000 |
| z |
0.000 |
0.000 |
-29.120 |
|
| Traceless |
| | x | y | z |
| x |
3.740 |
-1.759 |
0.000 |
| y |
-1.759 |
0.838 |
0.000 |
| z |
0.000 |
0.000 |
-4.578 |
|
| Polar |
| 3z2-r2 | -9.156 |
| x2-y2 | 1.934 |
| xy | -1.759 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.119 |
-0.216 |
0.000 |
| y |
-0.216 |
6.433 |
0.000 |
| z |
0.000 |
0.000 |
5.057 |
<r2> (average value of r
2) Å
2
| <r2> |
90.772 |
| (<r2>)1/2 |
9.527 |