Vibrational Frequencies calculated at HF/aug-cc-pVQZ
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' |
3244 |
2947 |
0.00 |
401.97 |
0.12 |
0.21 |
2 |
A1' |
3184 |
2893 |
0.00 |
344.26 |
0.25 |
0.40 |
3 |
A1' |
1681 |
1527 |
0.00 |
4.32 |
0.63 |
0.77 |
4 |
A1' |
1195 |
1085 |
0.00 |
46.61 |
0.00 |
0.00 |
5 |
A1' |
979 |
889 |
0.00 |
11.72 |
0.00 |
0.00 |
6 |
A1" |
1083 |
984 |
0.00 |
0.00 |
0.12 |
0.22 |
7 |
A2' |
3225 |
2930 |
0.00 |
0.00 |
0.73 |
0.85 |
8 |
A2' |
1036 |
942 |
0.00 |
0.00 |
0.00 |
0.00 |
9 |
A2" |
3235 |
2939 |
153.04 |
0.00 |
0.75 |
0.86 |
10 |
A2" |
1388 |
1261 |
33.28 |
0.00 |
0.75 |
0.86 |
11 |
A2" |
912 |
829 |
5.16 |
0.00 |
0.00 |
0.00 |
12 |
E' |
3235 |
2939 |
93.57 |
120.86 |
0.75 |
0.86 |
12 |
E' |
3235 |
2939 |
93.57 |
120.86 |
0.75 |
0.86 |
13 |
E' |
3176 |
2885 |
96.56 |
1.61 |
0.75 |
0.86 |
13 |
E' |
3176 |
2885 |
96.56 |
1.61 |
0.75 |
0.86 |
14 |
E' |
1629 |
1480 |
0.13 |
2.87 |
0.75 |
0.86 |
14 |
E' |
1629 |
1480 |
0.13 |
2.87 |
0.75 |
0.86 |
15 |
E' |
1387 |
1260 |
0.75 |
8.29 |
0.75 |
0.86 |
15 |
E' |
1387 |
1260 |
0.75 |
8.29 |
0.75 |
0.86 |
16 |
E' |
1209 |
1098 |
0.58 |
0.75 |
0.75 |
0.86 |
16 |
E' |
1209 |
1098 |
0.58 |
0.75 |
0.75 |
0.86 |
17 |
E' |
969 |
880 |
0.67 |
5.37 |
0.75 |
0.86 |
17 |
E' |
969 |
880 |
0.67 |
5.37 |
0.75 |
0.86 |
18 |
E' |
583 |
530 |
0.30 |
0.27 |
0.75 |
0.86 |
18 |
E' |
583 |
530 |
0.30 |
0.27 |
0.75 |
0.86 |
19 |
E" |
1331 |
1209 |
0.00 |
0.00 |
0.75 |
0.86 |
19 |
E" |
1331 |
1209 |
0.00 |
0.00 |
0.75 |
0.86 |
20 |
E" |
1266 |
1150 |
0.00 |
2.33 |
0.75 |
0.86 |
20 |
E" |
1266 |
1150 |
0.00 |
2.33 |
0.75 |
0.86 |
21 |
E" |
1121 |
1018 |
0.00 |
8.75 |
0.75 |
0.86 |
21 |
E" |
1121 |
1018 |
0.00 |
8.75 |
0.75 |
0.86 |
22 |
E" |
847 |
769 |
0.00 |
7.60 |
0.75 |
0.86 |
22 |
E" |
847 |
769 |
0.00 |
7.60 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 27330.3 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 24829.6 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/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.338 |
|
|
|
2 |
C |
-0.665 |
|
|
|
3 |
C |
-0.665 |
|
|
|
4 |
C |
-0.665 |
|
|
|
5 |
C |
-0.338 |
|
|
|
6 |
H |
0.471 |
|
|
|
7 |
H |
0.471 |
|
|
|
8 |
H |
0.288 |
|
|
|
9 |
H |
0.288 |
|
|
|
10 |
H |
0.288 |
|
|
|
11 |
H |
0.288 |
|
|
|
12 |
H |
0.288 |
|
|
|
13 |
H |
0.288 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.052 |
0.000 |
0.000 |
y |
0.000 |
-32.052 |
0.000 |
z |
0.000 |
0.000 |
-32.188 |
|
Traceless |
| x | y | z |
x |
0.068 |
0.000 |
0.000 |
y |
0.000 |
0.068 |
0.000 |
z |
0.000 |
0.000 |
-0.136 |
|
Polar |
3z2-r2 | -0.271 |
x2-y2 | 0.000 |
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 |
8.062 |
0.000 |
0.000 |
y |
0.000 |
8.062 |
0.000 |
z |
0.000 |
0.000 |
7.471 |
<r2> (average value of r
2) Å
2
<r2> |
90.974 |
(<r2>)1/2 |
9.538 |