Vibrational Frequencies calculated at B3LYP/aug-cc-pVTZ
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' |
3740 |
3618 |
61.04 |
|
|
|
2 |
A' |
3160 |
3058 |
4.40 |
|
|
|
3 |
A' |
3053 |
2954 |
1.58 |
|
|
|
4 |
A' |
1812 |
1753 |
343.53 |
|
|
|
5 |
A' |
1472 |
1424 |
16.49 |
|
|
|
6 |
A' |
1407 |
1362 |
45.52 |
|
|
|
7 |
A' |
1335 |
1292 |
33.92 |
|
|
|
8 |
A' |
1201 |
1162 |
212.44 |
|
|
|
9 |
A' |
999 |
966 |
78.36 |
|
|
|
10 |
A' |
858 |
830 |
3.99 |
|
|
|
11 |
A' |
584 |
565 |
36.73 |
|
|
|
12 |
A' |
424 |
410 |
4.57 |
|
|
|
13 |
A" |
3109 |
3008 |
3.50 |
|
|
|
14 |
A" |
1478 |
1430 |
8.50 |
|
|
|
15 |
A" |
1070 |
1035 |
7.08 |
|
|
|
16 |
A" |
663 |
642 |
88.41 |
|
|
|
17 |
A" |
546 |
528 |
26.61 |
|
|
|
18 |
A" |
68 |
65 |
0.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13488.6 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 13050.3 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 B3LYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.414 |
|
|
|
2 |
C |
0.438 |
|
|
|
3 |
O |
-0.564 |
|
|
|
4 |
H |
0.239 |
|
|
|
5 |
H |
0.221 |
|
|
|
6 |
H |
0.221 |
|
|
|
7 |
O |
-0.312 |
|
|
|
8 |
H |
0.171 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.255 |
-1.767 |
0.000 |
1.786 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.387 |
-3.698 |
0.000 |
y |
-3.698 |
-27.711 |
0.000 |
z |
0.000 |
0.000 |
-23.355 |
|
Traceless |
| x | y | z |
x |
5.146 |
-3.698 |
0.000 |
y |
-3.698 |
-5.840 |
0.000 |
z |
0.000 |
0.000 |
0.693 |
|
Polar |
3z2-r2 | 1.386 |
x2-y2 | 7.324 |
xy | -3.698 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.657 |
-0.161 |
0.000 |
y |
-0.161 |
5.761 |
0.000 |
z |
0.000 |
0.000 |
3.966 |
<r2> (average value of r
2) Å
2
<r2> |
71.149 |
(<r2>)1/2 |
8.435 |