Vibrational Frequencies calculated at B97D3/6-31G*
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 |
3246 |
3183 |
1.03 |
|
|
|
2 |
A1 |
3188 |
3126 |
19.84 |
|
|
|
3 |
A1 |
3165 |
3103 |
18.68 |
|
|
|
4 |
A1 |
1799 |
1764 |
444.99 |
|
|
|
5 |
A1 |
1572 |
1541 |
98.69 |
|
|
|
6 |
A1 |
1473 |
1444 |
43.88 |
|
|
|
7 |
A1 |
1391 |
1364 |
77.51 |
|
|
|
8 |
A1 |
1212 |
1189 |
25.03 |
|
|
|
9 |
A1 |
1069 |
1048 |
7.58 |
|
|
|
10 |
A1 |
1014 |
994 |
9.07 |
|
|
|
11 |
A1 |
935 |
916 |
11.07 |
|
|
|
12 |
A1 |
877 |
860 |
30.49 |
|
|
|
13 |
A1 |
484 |
475 |
0.02 |
|
|
|
14 |
A2 |
882 |
864 |
0.00 |
|
|
|
15 |
A2 |
860 |
843 |
0.00 |
|
|
|
16 |
A2 |
659 |
646 |
0.00 |
|
|
|
17 |
A2 |
573 |
562 |
0.00 |
|
|
|
18 |
A2 |
202 |
198 |
0.00 |
|
|
|
19 |
B1 |
838 |
822 |
0.04 |
|
|
|
20 |
B1 |
731 |
717 |
60.10 |
|
|
|
21 |
B1 |
690 |
676 |
51.75 |
|
|
|
22 |
B1 |
615 |
603 |
2.15 |
|
|
|
23 |
B1 |
413 |
405 |
7.97 |
|
|
|
24 |
B1 |
129 |
126 |
5.23 |
|
|
|
25 |
B2 |
3207 |
3144 |
0.02 |
|
|
|
26 |
B2 |
3181 |
3118 |
43.16 |
|
|
|
27 |
B2 |
3154 |
3092 |
3.24 |
|
|
|
28 |
B2 |
1554 |
1524 |
0.72 |
|
|
|
29 |
B2 |
1318 |
1292 |
0.28 |
|
|
|
30 |
B2 |
1206 |
1182 |
1.48 |
|
|
|
31 |
B2 |
1090 |
1068 |
20.69 |
|
|
|
32 |
B2 |
1081 |
1060 |
1.10 |
|
|
|
33 |
B2 |
915 |
897 |
6.60 |
|
|
|
34 |
B2 |
823 |
807 |
1.59 |
|
|
|
35 |
B2 |
485 |
475 |
0.97 |
|
|
|
36 |
B2 |
141 |
138 |
1.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23085.4 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 22633.0 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.008 |
|
|
|
2 |
C |
0.103 |
|
|
|
3 |
C |
-0.123 |
|
|
|
4 |
C |
-0.123 |
|
|
|
5 |
C |
-0.163 |
|
|
|
6 |
C |
-0.163 |
|
|
|
7 |
C |
-0.163 |
|
|
|
8 |
C |
-0.163 |
|
|
|
9 |
H |
0.181 |
|
|
|
10 |
H |
0.181 |
|
|
|
11 |
H |
0.108 |
|
|
|
12 |
H |
0.108 |
|
|
|
13 |
H |
0.114 |
|
|
|
14 |
H |
0.114 |
|
|
|
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 |
4.414 |
4.414 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.209 |
0.000 |
0.000 |
y |
0.000 |
-40.826 |
0.000 |
z |
0.000 |
0.000 |
-34.816 |
|
Traceless |
| x | y | z |
x |
-11.388 |
0.000 |
0.000 |
y |
0.000 |
1.187 |
0.000 |
z |
0.000 |
0.000 |
10.201 |
|
Polar |
3z2-r2 | 20.402 |
x2-y2 | -8.383 |
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 |
4.166 |
0.000 |
0.000 |
y |
0.000 |
11.894 |
0.000 |
z |
0.000 |
0.000 |
20.667 |
<r2> (average value of r
2) Å
2
<r2> |
271.454 |
(<r2>)1/2 |
16.476 |