Vibrational Frequencies calculated at B3LYPultrafine/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 |
A |
3799 |
3687 |
26.58 |
|
|
|
2 |
A |
3235 |
3140 |
13.67 |
|
|
|
3 |
A |
3220 |
3125 |
2.36 |
|
|
|
4 |
A |
3140 |
3047 |
6.97 |
|
|
|
5 |
A |
3131 |
3038 |
15.65 |
|
|
|
6 |
A |
3115 |
3023 |
30.41 |
|
|
|
7 |
A |
1493 |
1448 |
15.84 |
|
|
|
8 |
A |
1441 |
1398 |
2.48 |
|
|
|
9 |
A |
1394 |
1352 |
8.69 |
|
|
|
10 |
A |
1287 |
1249 |
66.40 |
|
|
|
11 |
A |
1224 |
1188 |
57.48 |
|
|
|
12 |
A |
1177 |
1143 |
0.26 |
|
|
|
13 |
A |
1173 |
1138 |
10.13 |
|
|
|
14 |
A |
1107 |
1074 |
1.51 |
|
|
|
15 |
A |
1046 |
1015 |
2.05 |
|
|
|
16 |
A |
1027 |
997 |
22.14 |
|
|
|
17 |
A |
974 |
945 |
13.63 |
|
|
|
18 |
A |
922 |
894 |
20.32 |
|
|
|
19 |
A |
825 |
801 |
9.78 |
|
|
|
20 |
A |
807 |
783 |
7.16 |
|
|
|
21 |
A |
745 |
723 |
4.39 |
|
|
|
22 |
A |
406 |
394 |
8.45 |
|
|
|
23 |
A |
398 |
386 |
11.14 |
|
|
|
24 |
A |
295 |
287 |
106.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18690.4 cm
-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 18137.1 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 B3LYPultrafine/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.257 |
|
|
|
2 |
C |
1.088 |
|
|
|
3 |
C |
1.055 |
|
|
|
4 |
O |
-0.507 |
|
|
|
5 |
H |
-0.582 |
|
|
|
6 |
H |
-0.614 |
|
|
|
7 |
H |
-0.571 |
|
|
|
8 |
H |
-0.612 |
|
|
|
9 |
H |
-0.598 |
|
|
|
10 |
H |
0.082 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.500 |
1.274 |
0.706 |
1.540 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.595 |
-3.193 |
-0.045 |
y |
-3.193 |
-24.845 |
-0.164 |
z |
-0.045 |
-0.164 |
-24.683 |
|
Traceless |
| x | y | z |
x |
-0.831 |
-3.193 |
-0.045 |
y |
-3.193 |
0.294 |
-0.164 |
z |
-0.045 |
-0.164 |
0.537 |
|
Polar |
3z2-r2 | 1.075 |
x2-y2 | -0.750 |
xy | -3.193 |
xz | -0.045 |
yz | -0.164 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.700 |
-0.119 |
-0.052 |
y |
-0.119 |
6.315 |
-0.009 |
z |
-0.052 |
-0.009 |
5.713 |
<r2> (average value of r
2) Å
2
<r2> |
74.200 |
(<r2>)1/2 |
8.614 |