Vibrational Frequencies calculated at B3PW91/3-21G*
| 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 |
3455 |
3315 |
1.23 |
|
|
|
| 2 |
A |
3125 |
2999 |
2.05 |
|
|
|
| 3 |
A |
3081 |
2956 |
5.06 |
|
|
|
| 4 |
A |
2989 |
2868 |
115.35 |
|
|
|
| 5 |
A |
1581 |
1517 |
2.64 |
|
|
|
| 6 |
A |
1551 |
1488 |
1.29 |
|
|
|
| 7 |
A |
1547 |
1484 |
0.56 |
|
|
|
| 8 |
A |
1482 |
1422 |
0.38 |
|
|
|
| 9 |
A |
1254 |
1203 |
15.83 |
|
|
|
| 10 |
A |
1140 |
1094 |
6.28 |
|
|
|
| 11 |
A |
1101 |
1056 |
1.58 |
|
|
|
| 12 |
A |
942 |
904 |
31.54 |
|
|
|
| 13 |
A |
622 |
596 |
168.60 |
|
|
|
| 14 |
A |
329 |
315 |
14.72 |
|
|
|
| 15 |
A |
282 |
271 |
1.68 |
|
|
|
| 16 |
A |
166 |
159 |
0.26 |
|
|
|
| 17 |
B |
3474 |
3333 |
0.06 |
|
|
|
| 18 |
B |
3125 |
2998 |
46.02 |
|
|
|
| 19 |
B |
3081 |
2956 |
66.09 |
|
|
|
| 20 |
B |
2972 |
2852 |
10.18 |
|
|
|
| 21 |
B |
1579 |
1515 |
14.06 |
|
|
|
| 22 |
B |
1542 |
1479 |
21.85 |
|
|
|
| 23 |
B |
1468 |
1409 |
0.23 |
|
|
|
| 24 |
B |
1462 |
1403 |
1.18 |
|
|
|
| 25 |
B |
1165 |
1118 |
10.80 |
|
|
|
| 26 |
B |
1133 |
1087 |
20.60 |
|
|
|
| 27 |
B |
995 |
954 |
0.27 |
|
|
|
| 28 |
B |
683 |
655 |
42.31 |
|
|
|
| 29 |
B |
470 |
451 |
6.87 |
|
|
|
| 30 |
B |
217 |
208 |
2.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24006.2 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 23031.6 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 B3PW91/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.457 |
|
|
|
| 2 |
N |
-0.457 |
|
|
|
| 3 |
C |
-0.466 |
|
|
|
| 4 |
C |
-0.466 |
|
|
|
| 5 |
H |
0.304 |
|
|
|
| 6 |
H |
0.304 |
|
|
|
| 7 |
H |
0.221 |
|
|
|
| 8 |
H |
0.183 |
|
|
|
| 9 |
H |
0.217 |
|
|
|
| 10 |
H |
0.221 |
|
|
|
| 11 |
H |
0.183 |
|
|
|
| 12 |
H |
0.217 |
|
|
|
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 |
1.736 |
1.736 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.416 |
-1.974 |
0.000 |
| y |
-1.974 |
-25.245 |
0.000 |
| z |
0.000 |
0.000 |
-29.209 |
|
| Traceless |
| | x | y | z |
| x |
3.811 |
-1.974 |
0.000 |
| y |
-1.974 |
1.068 |
0.000 |
| z |
0.000 |
0.000 |
-4.879 |
|
| Polar |
| 3z2-r2 | -9.757 |
| x2-y2 | 1.829 |
| xy | -1.974 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.663 |
-0.288 |
0.000 |
| y |
-0.288 |
6.001 |
0.000 |
| z |
0.000 |
0.000 |
4.547 |
<r2> (average value of r
2) Å
2
| <r2> |
93.007 |
| (<r2>)1/2 |
9.644 |