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 |
3274 |
3136 |
10.05 |
|
|
|
2 |
A1 |
3035 |
2906 |
9.39 |
|
|
|
3 |
A1 |
1710 |
1637 |
0.22 |
|
|
|
4 |
A1 |
1561 |
1495 |
0.96 |
|
|
|
5 |
A1 |
1388 |
1329 |
0.10 |
|
|
|
6 |
A1 |
1152 |
1103 |
1.69 |
|
|
|
7 |
A1 |
1011 |
969 |
5.92 |
|
|
|
8 |
A1 |
870 |
833 |
12.06 |
|
|
|
9 |
A1 |
752 |
720 |
8.28 |
|
|
|
10 |
A2 |
3063 |
2933 |
0.00 |
|
|
|
11 |
A2 |
1212 |
1161 |
0.00 |
|
|
|
12 |
A2 |
1084 |
1038 |
0.00 |
|
|
|
13 |
A2 |
978 |
936 |
0.00 |
|
|
|
14 |
A2 |
400 |
383 |
0.00 |
|
|
|
15 |
B1 |
3068 |
2938 |
101.67 |
|
|
|
16 |
B1 |
1166 |
1117 |
7.75 |
|
|
|
17 |
B1 |
1038 |
994 |
13.18 |
|
|
|
18 |
B1 |
704 |
674 |
44.25 |
|
|
|
19 |
B1 |
138 |
132 |
13.60 |
|
|
|
20 |
B2 |
3246 |
3109 |
2.30 |
|
|
|
21 |
B2 |
3028 |
2900 |
125.67 |
|
|
|
22 |
B2 |
1552 |
1486 |
0.70 |
|
|
|
23 |
B2 |
1386 |
1328 |
2.06 |
|
|
|
24 |
B2 |
1348 |
1291 |
0.32 |
|
|
|
25 |
B2 |
1076 |
1031 |
77.14 |
|
|
|
26 |
B2 |
939 |
900 |
1.24 |
|
|
|
27 |
B2 |
813 |
779 |
3.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20495.7 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 19628.8 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 |
O |
-0.541 |
|
|
|
2 |
C |
-0.090 |
|
|
|
3 |
C |
-0.161 |
|
|
|
4 |
C |
-0.161 |
|
|
|
5 |
C |
-0.090 |
|
|
|
6 |
H |
0.174 |
|
|
|
7 |
H |
0.174 |
|
|
|
8 |
H |
0.174 |
|
|
|
9 |
H |
0.174 |
|
|
|
10 |
H |
0.173 |
|
|
|
11 |
H |
0.173 |
|
|
|
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 |
-2.134 |
2.134 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.855 |
0.000 |
0.000 |
y |
0.000 |
-24.928 |
0.000 |
z |
0.000 |
0.000 |
-32.475 |
|
Traceless |
| x | y | z |
x |
-2.154 |
0.000 |
0.000 |
y |
0.000 |
6.737 |
0.000 |
z |
0.000 |
0.000 |
-4.583 |
|
Polar |
3z2-r2 | -9.166 |
x2-y2 | -5.927 |
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 |
4.136 |
0.000 |
0.000 |
y |
0.000 |
8.493 |
0.000 |
z |
0.000 |
0.000 |
5.734 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |