Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
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' |
3242 |
2946 |
0.00 |
392.26 |
0.12 |
0.22 |
2 |
A1' |
3181 |
2890 |
0.00 |
335.58 |
0.27 |
0.42 |
3 |
A1' |
1680 |
1526 |
0.00 |
4.63 |
0.58 |
0.74 |
4 |
A1' |
1196 |
1086 |
0.00 |
44.96 |
0.00 |
0.00 |
5 |
A1' |
978 |
889 |
0.00 |
11.53 |
0.00 |
0.00 |
6 |
A1" |
1082 |
983 |
0.00 |
0.00 |
0.03 |
0.07 |
7 |
A2' |
3223 |
2928 |
0.00 |
0.00 |
0.45 |
0.62 |
8 |
A2' |
1035 |
940 |
0.00 |
0.00 |
0.00 |
0.00 |
9 |
A2" |
3233 |
2937 |
152.48 |
0.00 |
0.75 |
0.86 |
10 |
A2" |
1388 |
1261 |
33.47 |
0.00 |
0.75 |
0.86 |
11 |
A2" |
913 |
830 |
5.23 |
0.00 |
0.00 |
0.00 |
12 |
E' |
3232 |
2937 |
92.73 |
121.73 |
0.75 |
0.86 |
12 |
E' |
3232 |
2937 |
92.73 |
121.73 |
0.75 |
0.86 |
13 |
E' |
3173 |
2883 |
95.92 |
1.62 |
0.75 |
0.86 |
13 |
E' |
3173 |
2883 |
95.92 |
1.62 |
0.75 |
0.86 |
14 |
E' |
1628 |
1479 |
0.16 |
2.94 |
0.75 |
0.86 |
14 |
E' |
1628 |
1479 |
0.16 |
2.94 |
0.75 |
0.86 |
15 |
E' |
1386 |
1260 |
0.75 |
8.36 |
0.75 |
0.86 |
15 |
E' |
1386 |
1260 |
0.75 |
8.36 |
0.75 |
0.86 |
16 |
E' |
1207 |
1097 |
0.59 |
0.84 |
0.75 |
0.86 |
16 |
E' |
1207 |
1097 |
0.59 |
0.84 |
0.75 |
0.86 |
17 |
E' |
970 |
882 |
0.65 |
5.47 |
0.75 |
0.86 |
17 |
E' |
970 |
882 |
0.65 |
5.47 |
0.75 |
0.86 |
18 |
E' |
583 |
529 |
0.30 |
0.25 |
0.75 |
0.86 |
18 |
E' |
583 |
529 |
0.30 |
0.25 |
0.75 |
0.86 |
19 |
E" |
1330 |
1208 |
0.00 |
0.00 |
0.75 |
0.86 |
19 |
E" |
1330 |
1208 |
0.00 |
0.00 |
0.75 |
0.86 |
20 |
E" |
1265 |
1150 |
0.00 |
2.36 |
0.75 |
0.86 |
20 |
E" |
1265 |
1150 |
0.00 |
2.36 |
0.75 |
0.86 |
21 |
E" |
1120 |
1018 |
0.00 |
8.97 |
0.75 |
0.86 |
21 |
E" |
1120 |
1018 |
0.00 |
8.97 |
0.75 |
0.86 |
22 |
E" |
848 |
770 |
0.00 |
7.56 |
0.75 |
0.86 |
22 |
E" |
848 |
770 |
0.00 |
7.56 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 27316.5 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 24819.8 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.149 |
|
|
|
2 |
C |
-0.420 |
|
|
|
3 |
C |
-0.420 |
|
|
|
4 |
C |
-0.420 |
|
|
|
5 |
C |
0.149 |
|
|
|
6 |
H |
0.120 |
|
|
|
7 |
H |
0.120 |
|
|
|
8 |
H |
0.121 |
|
|
|
9 |
H |
0.121 |
|
|
|
10 |
H |
0.121 |
|
|
|
11 |
H |
0.121 |
|
|
|
12 |
H |
0.121 |
|
|
|
13 |
H |
0.121 |
|
|
|
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 |
-32.063 |
0.000 |
0.000 |
y |
0.000 |
-32.063 |
0.000 |
z |
0.000 |
0.000 |
-32.216 |
|
Traceless |
| x | y | z |
x |
0.077 |
0.000 |
0.000 |
y |
0.000 |
0.077 |
0.000 |
z |
0.000 |
0.000 |
-0.153 |
|
Polar |
3z2-r2 | -0.307 |
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 |
8.007 |
0.000 |
0.000 |
y |
0.000 |
8.007 |
0.000 |
z |
0.000 |
0.000 |
7.410 |
<r2> (average value of r
2) Å
2
<r2> |
91.052 |
(<r2>)1/2 |
9.542 |