Vibrational Frequencies calculated at B3PW91/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3231 |
3091 |
7.66 |
|
|
|
2 |
A1 |
3206 |
3067 |
1.45 |
|
|
|
3 |
A1 |
1636 |
1565 |
6.24 |
|
|
|
4 |
A1 |
1499 |
1434 |
1.19 |
|
|
|
5 |
A1 |
1228 |
1175 |
0.15 |
|
|
|
6 |
A1 |
1183 |
1132 |
0.06 |
|
|
|
7 |
A1 |
1110 |
1062 |
13.34 |
|
|
|
8 |
A1 |
1031 |
986 |
7.23 |
|
|
|
9 |
A1 |
681 |
651 |
2.84 |
|
|
|
10 |
A2 |
1018 |
974 |
0.00 |
|
|
|
11 |
A2 |
946 |
905 |
0.00 |
|
|
|
12 |
A2 |
771 |
738 |
0.00 |
|
|
|
13 |
A2 |
371 |
355 |
0.00 |
|
|
|
14 |
B1 |
980 |
937 |
0.00 |
|
|
|
15 |
B1 |
763 |
730 |
36.96 |
|
|
|
16 |
B1 |
373 |
356 |
8.90 |
|
|
|
17 |
B2 |
3218 |
3079 |
24.02 |
|
|
|
18 |
B2 |
3201 |
3062 |
8.67 |
|
|
|
19 |
B2 |
1633 |
1562 |
3.69 |
|
|
|
20 |
B2 |
1452 |
1389 |
18.76 |
|
|
|
21 |
B2 |
1325 |
1268 |
2.08 |
|
|
|
22 |
B2 |
1095 |
1048 |
0.82 |
|
|
|
23 |
B2 |
1054 |
1008 |
1.55 |
|
|
|
24 |
B2 |
629 |
602 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16817.0 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 16088.8 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 B3PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.151 |
|
|
-0.205 |
2 |
C |
-0.151 |
|
|
-0.205 |
3 |
C |
0.017 |
|
|
0.383 |
4 |
C |
0.017 |
|
|
0.383 |
5 |
H |
0.189 |
|
|
0.143 |
6 |
H |
0.189 |
|
|
0.143 |
7 |
H |
0.190 |
|
|
-0.006 |
8 |
H |
0.190 |
|
|
-0.006 |
9 |
N |
-0.245 |
|
|
-0.316 |
10 |
N |
-0.245 |
|
|
-0.316 |
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 |
4.153 |
4.153 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
0.000 |
0.000 |
4.040 |
4.040 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.414 |
0.000 |
0.000 |
y |
0.000 |
-28.901 |
0.000 |
z |
0.000 |
0.000 |
-37.021 |
|
Traceless |
| x | y | z |
x |
-2.452 |
0.000 |
0.000 |
y |
0.000 |
7.316 |
0.000 |
z |
0.000 |
0.000 |
-4.864 |
|
Polar |
3z2-r2 | -9.728 |
x2-y2 | -6.512 |
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 |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
115.483 |
(<r2>)1/2 |
10.746 |