Vibrational Frequencies calculated at B3PW91/6-31+G**
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' |
3872 |
3718 |
28.51 |
|
|
|
2 |
A' |
3140 |
3015 |
25.92 |
|
|
|
3 |
A' |
3057 |
2935 |
16.63 |
|
|
|
4 |
A' |
2996 |
2877 |
76.18 |
|
|
|
5 |
A' |
1527 |
1466 |
2.09 |
|
|
|
6 |
A' |
1501 |
1441 |
3.55 |
|
|
|
7 |
A' |
1452 |
1394 |
17.51 |
|
|
|
8 |
A' |
1399 |
1343 |
1.75 |
|
|
|
9 |
A' |
1263 |
1212 |
77.92 |
|
|
|
10 |
A' |
1119 |
1074 |
42.22 |
|
|
|
11 |
A' |
1042 |
1000 |
51.47 |
|
|
|
12 |
A' |
909 |
873 |
10.88 |
|
|
|
13 |
A' |
417 |
401 |
12.48 |
|
|
|
14 |
A" |
3146 |
3020 |
28.08 |
|
|
|
15 |
A" |
3030 |
2909 |
56.73 |
|
|
|
16 |
A" |
1483 |
1424 |
7.60 |
|
|
|
17 |
A" |
1300 |
1248 |
0.11 |
|
|
|
18 |
A" |
1178 |
1131 |
4.24 |
|
|
|
19 |
A" |
819 |
786 |
0.17 |
|
|
|
20 |
A" |
288 |
277 |
104.29 |
|
|
|
21 |
A" |
243 |
233 |
42.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17591.0 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 16889.1 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 B3PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.477 |
|
|
|
2 |
C |
-0.133 |
|
|
|
3 |
O |
-0.522 |
|
|
|
4 |
H |
0.348 |
|
|
|
5 |
H |
0.159 |
|
|
|
6 |
H |
0.177 |
|
|
|
7 |
H |
0.177 |
|
|
|
8 |
H |
0.136 |
|
|
|
9 |
H |
0.136 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.132 |
1.751 |
0.000 |
1.756 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
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> |
54.358 |
(<r2>)1/2 |
7.373 |