Vibrational Frequencies calculated at B1B95/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3524 |
3360 |
67.79 |
|
|
|
2 |
A |
3197 |
3049 |
25.60 |
|
|
|
3 |
A |
3176 |
3029 |
9.29 |
|
|
|
4 |
A |
3151 |
3005 |
14.13 |
|
|
|
5 |
A |
3048 |
2907 |
29.38 |
|
|
|
6 |
A |
2232 |
2128 |
2.74 |
|
|
|
7 |
A |
1733 |
1653 |
4.32 |
|
|
|
8 |
A |
1532 |
1461 |
14.81 |
|
|
|
9 |
A |
1461 |
1394 |
3.69 |
|
|
|
10 |
A |
1364 |
1301 |
2.02 |
|
|
|
11 |
A |
1348 |
1286 |
0.45 |
|
|
|
12 |
A |
1163 |
1109 |
1.18 |
|
|
|
13 |
A |
1077 |
1027 |
12.79 |
|
|
|
14 |
A |
939 |
896 |
6.86 |
|
|
|
15 |
A |
709 |
676 |
57.55 |
|
|
|
16 |
A |
556 |
530 |
4.03 |
|
|
|
17 |
A |
400 |
382 |
2.02 |
|
|
|
18 |
A |
177 |
169 |
1.39 |
|
|
|
19 |
A |
3112 |
2967 |
19.70 |
|
|
|
20 |
A |
1521 |
1450 |
11.68 |
|
|
|
21 |
A |
1099 |
1049 |
0.28 |
|
|
|
22 |
A |
1010 |
963 |
48.94 |
|
|
|
23 |
A |
854 |
814 |
0.26 |
|
|
|
24 |
A |
663 |
632 |
66.79 |
|
|
|
25 |
A |
482 |
459 |
0.69 |
|
|
|
26 |
A |
200 |
191 |
0.17 |
|
|
|
27 |
A |
175 |
166 |
3.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19950.7 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 19027.0 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 B1B95/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.514 |
|
|
|
2 |
H |
0.174 |
|
|
|
3 |
H |
0.174 |
|
|
|
4 |
H |
0.167 |
|
|
|
5 |
C |
-0.081 |
|
|
|
6 |
H |
0.162 |
|
|
|
7 |
C |
-0.106 |
|
|
|
8 |
H |
0.177 |
|
|
|
9 |
C |
0.055 |
|
|
|
10 |
C |
-0.464 |
|
|
|
11 |
H |
0.256 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.950 |
-0.326 |
0.000 |
1.005 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.206 |
0.116 |
0.000 |
y |
0.116 |
-29.097 |
0.000 |
z |
0.000 |
0.000 |
-32.231 |
|
Traceless |
| x | y | z |
x |
6.458 |
0.116 |
0.000 |
y |
0.116 |
-0.878 |
0.000 |
z |
0.000 |
0.000 |
-5.580 |
|
Polar |
3z2-r2 | -11.160 |
x2-y2 | 4.891 |
xy | 0.116 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
13.147 |
1.663 |
0.000 |
y |
1.663 |
5.950 |
0.000 |
z |
0.000 |
0.000 |
3.458 |
<r2> (average value of r
2) Å
2
<r2> |
158.914 |
(<r2>)1/2 |
12.606 |