Vibrational Frequencies calculated at HF/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 |
3625 |
3293 |
90.89 |
|
|
|
2 |
A |
3359 |
3051 |
6.24 |
|
|
|
3 |
A |
3344 |
3038 |
24.40 |
|
|
|
4 |
A |
3322 |
3018 |
0.18 |
|
|
|
5 |
A |
2382 |
2164 |
4.89 |
|
|
|
6 |
A |
1791 |
1627 |
1.71 |
|
|
|
7 |
A |
1647 |
1496 |
23.30 |
|
|
|
8 |
A |
1296 |
1177 |
1.36 |
|
|
|
9 |
A |
1285 |
1167 |
0.06 |
|
|
|
10 |
A |
1118 |
1016 |
3.04 |
|
|
|
11 |
A |
1083 |
984 |
0.01 |
|
|
|
12 |
A |
819 |
744 |
4.03 |
|
|
|
13 |
A |
500 |
455 |
0.19 |
|
|
|
14 |
A |
1101 |
1001 |
0.00 |
|
|
|
15 |
A |
951 |
864 |
0.00 |
|
|
|
16 |
A |
449 |
408 |
0.00 |
|
|
|
17 |
A |
1118 |
1016 |
0.04 |
|
|
|
18 |
A |
1045 |
949 |
4.72 |
|
|
|
19 |
A |
853 |
775 |
57.76 |
|
|
|
20 |
A |
793 |
720 |
47.12 |
|
|
|
21 |
A |
765 |
695 |
40.85 |
|
|
|
22 |
A |
605 |
549 |
2.75 |
|
|
|
23 |
A |
407 |
370 |
5.39 |
|
|
|
24 |
A |
156 |
142 |
2.33 |
|
|
|
25 |
A |
3354 |
3047 |
25.76 |
|
|
|
26 |
A |
3334 |
3029 |
6.00 |
|
|
|
27 |
A |
1758 |
1598 |
1.45 |
|
|
|
28 |
A |
1591 |
1446 |
8.12 |
|
|
|
29 |
A |
1454 |
1321 |
0.21 |
|
|
|
30 |
A |
1318 |
1198 |
1.03 |
|
|
|
31 |
A |
1198 |
1089 |
4.35 |
|
|
|
32 |
A |
1168 |
1062 |
1.13 |
|
|
|
33 |
A |
832 |
756 |
39.95 |
|
|
|
34 |
A |
681 |
619 |
0.54 |
|
|
|
35 |
A |
586 |
532 |
8.06 |
|
|
|
36 |
A |
178 |
162 |
1.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25631.7 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 23286.4 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 HF/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.185 |
|
|
|
2 |
C |
0.062 |
|
|
|
3 |
C |
-0.063 |
|
|
|
4 |
C |
-0.063 |
|
|
|
5 |
C |
-0.086 |
|
|
|
6 |
C |
-0.086 |
|
|
|
7 |
C |
-0.093 |
|
|
|
8 |
C |
-0.114 |
|
|
|
9 |
H |
0.117 |
|
|
|
10 |
H |
0.102 |
|
|
|
11 |
H |
0.102 |
|
|
|
12 |
H |
0.102 |
|
|
|
13 |
H |
0.102 |
|
|
|
14 |
H |
0.103 |
|
|
|
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 |
-0.752 |
0.752 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-51.812 |
0.000 |
0.000 |
y |
0.000 |
-42.259 |
0.000 |
z |
0.000 |
0.000 |
-38.078 |
|
Traceless |
| x | y | z |
x |
-11.644 |
0.000 |
0.000 |
y |
0.000 |
2.687 |
0.000 |
z |
0.000 |
0.000 |
8.957 |
|
Polar |
3z2-r2 | 17.914 |
x2-y2 | -9.554 |
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 |
5.172 |
0.000 |
0.000 |
y |
0.000 |
11.369 |
0.000 |
z |
0.000 |
0.000 |
18.171 |
<r2> (average value of r
2) Å
2
<r2> |
262.354 |
(<r2>)1/2 |
16.197 |