Vibrational Frequencies calculated at B3PW91/aug-cc-pVDZ
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 |
3218 |
3104 |
7.26 |
|
|
|
2 |
A1 |
3191 |
3078 |
0.14 |
|
|
|
3 |
A1 |
1624 |
1566 |
4.27 |
|
|
|
4 |
A1 |
1481 |
1428 |
1.65 |
|
|
|
5 |
A1 |
1221 |
1178 |
0.78 |
|
|
|
6 |
A1 |
1164 |
1122 |
0.08 |
|
|
|
7 |
A1 |
1101 |
1062 |
13.55 |
|
|
|
8 |
A1 |
1029 |
993 |
4.97 |
|
|
|
9 |
A1 |
674 |
650 |
3.00 |
|
|
|
10 |
A2 |
1010 |
974 |
0.00 |
|
|
|
11 |
A2 |
938 |
905 |
0.00 |
|
|
|
12 |
A2 |
778 |
750 |
0.00 |
|
|
|
13 |
A2 |
371 |
358 |
0.00 |
|
|
|
14 |
B1 |
975 |
941 |
0.11 |
|
|
|
15 |
B1 |
755 |
728 |
44.03 |
|
|
|
16 |
B1 |
368 |
355 |
8.67 |
|
|
|
17 |
B2 |
3204 |
3091 |
17.22 |
|
|
|
18 |
B2 |
3186 |
3074 |
6.25 |
|
|
|
19 |
B2 |
1621 |
1564 |
3.29 |
|
|
|
20 |
B2 |
1428 |
1378 |
18.33 |
|
|
|
21 |
B2 |
1303 |
1257 |
2.15 |
|
|
|
22 |
B2 |
1085 |
1046 |
0.44 |
|
|
|
23 |
B2 |
1051 |
1014 |
1.31 |
|
|
|
24 |
B2 |
625 |
603 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16699.9 cm
-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 16108.7 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.992 |
|
|
|
2 |
C |
0.992 |
|
|
|
3 |
C |
0.289 |
|
|
|
4 |
C |
0.289 |
|
|
|
5 |
H |
-0.505 |
|
|
|
6 |
H |
-0.505 |
|
|
|
7 |
H |
-0.416 |
|
|
|
8 |
H |
-0.416 |
|
|
|
9 |
N |
-0.360 |
|
|
|
10 |
N |
-0.360 |
|
|
|
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 |
4.234 |
4.234 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.186 |
0.000 |
0.000 |
y |
0.000 |
-29.467 |
0.000 |
z |
0.000 |
0.000 |
-37.943 |
|
Traceless |
| x | y | z |
x |
-2.480 |
0.000 |
0.000 |
y |
0.000 |
7.597 |
0.000 |
z |
0.000 |
0.000 |
-5.117 |
|
Polar |
3z2-r2 | -10.233 |
x2-y2 | -6.718 |
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 |
5.511 |
0.000 |
0.000 |
y |
0.000 |
10.589 |
0.000 |
z |
0.000 |
0.000 |
10.016 |
<r2> (average value of r
2) Å
2
<r2> |
116.130 |
(<r2>)1/2 |
10.776 |