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 |
A' |
3270 |
2971 |
8.61 |
|
|
|
2 |
A' |
3245 |
2949 |
68.34 |
|
|
|
3 |
A' |
3219 |
2925 |
16.78 |
|
|
|
4 |
A' |
3192 |
2901 |
46.77 |
|
|
|
5 |
A' |
3175 |
2884 |
15.00 |
|
|
|
6 |
A' |
1878 |
1706 |
35.79 |
|
|
|
7 |
A' |
1625 |
1477 |
0.18 |
|
|
|
8 |
A' |
1595 |
1450 |
2.56 |
|
|
|
9 |
A' |
1556 |
1414 |
1.10 |
|
|
|
10 |
A' |
1384 |
1258 |
2.48 |
|
|
|
11 |
A' |
1325 |
1204 |
0.67 |
|
|
|
12 |
A' |
1195 |
1086 |
0.82 |
|
|
|
13 |
A' |
1031 |
937 |
40.67 |
|
|
|
14 |
A' |
1026 |
932 |
16.32 |
|
|
|
15 |
A' |
953 |
866 |
0.23 |
|
|
|
16 |
A' |
794 |
721 |
1.10 |
|
|
|
17 |
A' |
711 |
646 |
2.69 |
|
|
|
18 |
A' |
418 |
380 |
7.81 |
|
|
|
19 |
A' |
115 |
105 |
0.07 |
|
|
|
20 |
A" |
3346 |
3040 |
14.62 |
|
|
|
21 |
A" |
3224 |
2929 |
25.37 |
|
|
|
22 |
A" |
3172 |
2882 |
53.28 |
|
|
|
23 |
A" |
1586 |
1441 |
4.11 |
|
|
|
24 |
A" |
1405 |
1276 |
0.04 |
|
|
|
25 |
A" |
1356 |
1233 |
0.13 |
|
|
|
26 |
A" |
1328 |
1206 |
0.25 |
|
|
|
27 |
A" |
1295 |
1176 |
1.08 |
|
|
|
28 |
A" |
1125 |
1022 |
0.12 |
|
|
|
29 |
A" |
984 |
894 |
1.15 |
|
|
|
30 |
A" |
979 |
889 |
1.40 |
|
|
|
31 |
A" |
870 |
791 |
0.03 |
|
|
|
32 |
A" |
693 |
630 |
0.08 |
|
|
|
33 |
A" |
381 |
347 |
0.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26725.6 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 24282.9 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 |
-0.334 |
|
|
|
2 |
C |
-0.334 |
|
|
|
3 |
C |
0.430 |
|
|
|
4 |
C |
-0.329 |
|
|
|
5 |
C |
-0.518 |
|
|
|
6 |
H |
0.128 |
|
|
|
7 |
H |
0.128 |
|
|
|
8 |
H |
0.156 |
|
|
|
9 |
H |
0.156 |
|
|
|
10 |
H |
0.127 |
|
|
|
11 |
H |
0.127 |
|
|
|
12 |
H |
0.126 |
|
|
|
13 |
H |
0.139 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.227 |
-0.592 |
0.000 |
0.634 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.560 |
-0.683 |
0.000 |
y |
-0.683 |
-32.507 |
0.000 |
z |
0.000 |
0.000 |
-31.016 |
|
Traceless |
| x | y | z |
x |
-0.799 |
-0.683 |
0.000 |
y |
-0.683 |
-0.719 |
0.000 |
z |
0.000 |
0.000 |
1.517 |
|
Polar |
3z2-r2 | 3.034 |
x2-y2 | -0.053 |
xy | -0.683 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.363 |
-1.363 |
0.000 |
y |
-1.363 |
10.298 |
0.000 |
z |
0.000 |
0.000 |
8.010 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |