Vibrational Frequencies calculated at B3PW91/6-311G*
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' |
3173 |
3054 |
11.73 |
|
|
|
2 |
A' |
3164 |
3046 |
3.74 |
|
|
|
3 |
A' |
3127 |
3010 |
12.24 |
|
|
|
4 |
A' |
3034 |
2921 |
14.00 |
|
|
|
5 |
A' |
2344 |
2257 |
23.98 |
|
|
|
6 |
A' |
1717 |
1653 |
23.92 |
|
|
|
7 |
A' |
1496 |
1441 |
21.58 |
|
|
|
8 |
A' |
1419 |
1366 |
4.08 |
|
|
|
9 |
A' |
1338 |
1289 |
1.28 |
|
|
|
10 |
A' |
1318 |
1269 |
0.49 |
|
|
|
11 |
A' |
1141 |
1099 |
0.06 |
|
|
|
12 |
A' |
1052 |
1013 |
7.50 |
|
|
|
13 |
A' |
916 |
882 |
8.01 |
|
|
|
14 |
A' |
568 |
547 |
0.04 |
|
|
|
15 |
A' |
398 |
383 |
1.49 |
|
|
|
16 |
A' |
177 |
171 |
3.88 |
|
|
|
17 |
A" |
3088 |
2973 |
12.39 |
|
|
|
18 |
A" |
1487 |
1431 |
11.83 |
|
|
|
19 |
A" |
1070 |
1030 |
0.39 |
|
|
|
20 |
A" |
989 |
952 |
47.40 |
|
|
|
21 |
A" |
806 |
776 |
1.68 |
|
|
|
22 |
A" |
505 |
486 |
5.11 |
|
|
|
23 |
A" |
195 |
188 |
1.75 |
|
|
|
24 |
A" |
174 |
167 |
0.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17347.1 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 16700.1 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 B3PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.237 |
|
|
|
2 |
H |
0.247 |
|
|
|
3 |
H |
0.247 |
|
|
|
4 |
C |
-0.689 |
|
|
|
5 |
H |
0.234 |
|
|
|
6 |
C |
-0.135 |
|
|
|
7 |
H |
0.245 |
|
|
|
8 |
C |
-0.223 |
|
|
|
9 |
N |
-0.277 |
|
|
|
10 |
C |
0.113 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.644 |
-0.677 |
0.000 |
4.693 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.166 |
0.956 |
0.000 |
y |
0.956 |
-27.044 |
0.000 |
z |
0.000 |
0.000 |
-30.886 |
|
Traceless |
| x | y | z |
x |
-9.201 |
0.956 |
0.000 |
y |
0.956 |
7.482 |
0.000 |
z |
0.000 |
0.000 |
1.719 |
|
Polar |
3z2-r2 | 3.438 |
x2-y2 | -11.122 |
xy | 0.956 |
xz | 0.000 |
yz | 0.000 |
|
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> |
151.107 |
(<r2>)1/2 |
12.293 |