Vibrational Frequencies calculated at PBEPBEultrafine/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 |
3193 |
3140 |
3.83 |
|
|
|
2 |
A1 |
3108 |
3056 |
21.49 |
|
|
|
3 |
A1 |
3001 |
2952 |
60.20 |
|
|
|
4 |
A1 |
1510 |
1485 |
0.13 |
|
|
|
5 |
A1 |
1284 |
1263 |
1.34 |
|
|
|
6 |
A1 |
1091 |
1073 |
0.01 |
|
|
|
7 |
A1 |
864 |
849 |
0.77 |
|
|
|
8 |
A1 |
657 |
646 |
7.77 |
|
|
|
9 |
A1 |
409 |
402 |
1.50 |
|
|
|
10 |
A2 |
1154 |
1135 |
0.00 |
|
|
|
11 |
A2 |
1052 |
1035 |
0.00 |
|
|
|
12 |
A2 |
915 |
900 |
0.00 |
|
|
|
13 |
A2 |
841 |
827 |
0.00 |
|
|
|
14 |
B1 |
3180 |
3127 |
8.11 |
|
|
|
15 |
B1 |
1150 |
1131 |
12.77 |
|
|
|
16 |
B1 |
1111 |
1093 |
11.17 |
|
|
|
17 |
B1 |
975 |
959 |
1.69 |
|
|
|
18 |
B1 |
750 |
738 |
62.87 |
|
|
|
19 |
B2 |
3110 |
3059 |
16.44 |
|
|
|
20 |
B2 |
3004 |
2954 |
45.47 |
|
|
|
21 |
B2 |
1468 |
1444 |
0.36 |
|
|
|
22 |
B2 |
1302 |
1281 |
0.01 |
|
|
|
23 |
B2 |
1094 |
1076 |
0.49 |
|
|
|
24 |
B2 |
934 |
918 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18576.9 cm
-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 18270.3 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 PBEPBEultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.107 |
|
|
|
2 |
C |
-0.107 |
|
|
|
3 |
C |
-0.354 |
|
|
|
4 |
C |
-0.354 |
|
|
|
5 |
H |
0.157 |
|
|
|
6 |
H |
0.157 |
|
|
|
7 |
H |
0.155 |
|
|
|
8 |
H |
0.155 |
|
|
|
9 |
H |
0.150 |
|
|
|
10 |
H |
0.150 |
|
|
|
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 |
-0.797 |
0.797 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.353 |
0.000 |
0.000 |
y |
0.000 |
-23.840 |
0.000 |
z |
0.000 |
0.000 |
-23.625 |
|
Traceless |
| x | y | z |
x |
-2.621 |
0.000 |
0.000 |
y |
0.000 |
1.149 |
0.000 |
z |
0.000 |
0.000 |
1.472 |
|
Polar |
3z2-r2 | 2.943 |
x2-y2 | -2.513 |
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 |
5.014 |
0.000 |
0.000 |
y |
0.000 |
6.480 |
0.000 |
z |
0.000 |
0.000 |
5.389 |
<r2> (average value of r
2) Å
2
<r2> |
62.913 |
(<r2>)1/2 |
7.932 |