Vibrational Frequencies calculated at B3PW91/6-31+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 |
A1 |
3231 |
3102 |
2.61 |
|
|
|
2 |
A1 |
3219 |
3090 |
9.20 |
|
|
|
3 |
A1 |
3201 |
3073 |
0.05 |
|
|
|
4 |
A1 |
2347 |
2254 |
36.87 |
|
|
|
5 |
A1 |
1661 |
1595 |
0.81 |
|
|
|
6 |
A1 |
1529 |
1468 |
8.61 |
|
|
|
7 |
A1 |
1226 |
1177 |
0.66 |
|
|
|
8 |
A1 |
1203 |
1155 |
1.15 |
|
|
|
9 |
A1 |
1054 |
1012 |
4.47 |
|
|
|
10 |
A1 |
1014 |
974 |
0.49 |
|
|
|
11 |
A1 |
773 |
742 |
2.06 |
|
|
|
12 |
A1 |
463 |
445 |
0.00 |
|
|
|
13 |
A2 |
989 |
950 |
0.00 |
|
|
|
14 |
A2 |
858 |
824 |
0.00 |
|
|
|
15 |
A2 |
406 |
389 |
0.00 |
|
|
|
16 |
B1 |
1012 |
971 |
0.02 |
|
|
|
17 |
B1 |
942 |
904 |
2.95 |
|
|
|
18 |
B1 |
771 |
740 |
52.03 |
|
|
|
19 |
B1 |
699 |
671 |
34.15 |
|
|
|
20 |
B1 |
567 |
544 |
17.90 |
|
|
|
21 |
B1 |
388 |
373 |
0.35 |
|
|
|
22 |
B1 |
146 |
140 |
1.66 |
|
|
|
23 |
B2 |
3228 |
3099 |
7.10 |
|
|
|
24 |
B2 |
3211 |
3083 |
4.00 |
|
|
|
25 |
B2 |
1636 |
1570 |
0.81 |
|
|
|
26 |
B2 |
1481 |
1422 |
6.89 |
|
|
|
27 |
B2 |
1374 |
1319 |
2.30 |
|
|
|
28 |
B2 |
1338 |
1284 |
0.20 |
|
|
|
29 |
B2 |
1188 |
1141 |
0.16 |
|
|
|
30 |
B2 |
1109 |
1065 |
5.04 |
|
|
|
31 |
B2 |
634 |
608 |
0.14 |
|
|
|
32 |
B2 |
558 |
536 |
0.15 |
|
|
|
33 |
B2 |
164 |
157 |
4.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21808.1 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 20937.9 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 B3PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.461 |
|
|
|
2 |
C |
-0.719 |
|
|
|
3 |
C |
0.911 |
|
|
|
4 |
C |
-0.209 |
|
|
|
5 |
C |
-0.209 |
|
|
|
6 |
C |
-0.006 |
|
|
|
7 |
C |
-0.006 |
|
|
|
8 |
C |
-0.141 |
|
|
|
9 |
H |
0.175 |
|
|
|
10 |
H |
0.175 |
|
|
|
11 |
H |
0.164 |
|
|
|
12 |
H |
0.164 |
|
|
|
13 |
H |
0.162 |
|
|
|
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 |
-4.747 |
4.747 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.128 |
0.000 |
0.000 |
y |
0.000 |
-39.125 |
0.000 |
z |
0.000 |
0.000 |
-56.366 |
|
Traceless |
| x | y | z |
x |
-1.383 |
0.000 |
0.000 |
y |
0.000 |
13.622 |
0.000 |
z |
0.000 |
0.000 |
-12.240 |
|
Polar |
3z2-r2 | -24.479 |
x2-y2 | -10.003 |
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 |
6.602 |
0.000 |
0.000 |
y |
0.000 |
12.198 |
0.000 |
z |
0.000 |
0.000 |
17.959 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |