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' |
3370 |
3062 |
16.09 |
|
|
|
2 |
A' |
3360 |
3053 |
13.99 |
|
|
|
3 |
A' |
3302 |
3000 |
5.27 |
|
|
|
4 |
A' |
3288 |
2987 |
13.72 |
|
|
|
5 |
A' |
3282 |
2982 |
3.42 |
|
|
|
6 |
A' |
3242 |
2946 |
24.81 |
|
|
|
7 |
A' |
3160 |
2871 |
25.62 |
|
|
|
8 |
A' |
1851 |
1682 |
2.09 |
|
|
|
9 |
A' |
1789 |
1626 |
45.02 |
|
|
|
10 |
A' |
1622 |
1473 |
6.68 |
|
|
|
11 |
A' |
1580 |
1436 |
1.42 |
|
|
|
12 |
A' |
1551 |
1409 |
2.65 |
|
|
|
13 |
A' |
1530 |
1390 |
2.59 |
|
|
|
14 |
A' |
1432 |
1301 |
0.72 |
|
|
|
15 |
A' |
1429 |
1298 |
0.72 |
|
|
|
16 |
A' |
1177 |
1070 |
4.22 |
|
|
|
17 |
A' |
1093 |
993 |
0.10 |
|
|
|
18 |
A' |
1030 |
936 |
0.45 |
|
|
|
19 |
A' |
828 |
753 |
0.38 |
|
|
|
20 |
A' |
568 |
516 |
0.01 |
|
|
|
21 |
A' |
458 |
416 |
2.06 |
|
|
|
22 |
A' |
299 |
271 |
1.42 |
|
|
|
23 |
A" |
3207 |
2914 |
23.04 |
|
|
|
24 |
A" |
1601 |
1455 |
7.59 |
|
|
|
25 |
A" |
1164 |
1058 |
0.00 |
|
|
|
26 |
A" |
1134 |
1030 |
13.25 |
|
|
|
27 |
A" |
1066 |
968 |
63.87 |
|
|
|
28 |
A" |
1052 |
956 |
41.13 |
|
|
|
29 |
A" |
859 |
780 |
0.66 |
|
|
|
30 |
A" |
707 |
642 |
0.20 |
|
|
|
31 |
A" |
443 |
402 |
12.55 |
|
|
|
32 |
A" |
232 |
211 |
0.24 |
|
|
|
33 |
A" |
159 |
145 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26431.6 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 24015.8 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 |
-0.412 |
|
|
|
2 |
C |
0.454 |
|
|
|
3 |
C |
-0.072 |
|
|
|
4 |
C |
-0.357 |
|
|
|
5 |
C |
-0.614 |
|
|
|
6 |
H |
0.121 |
|
|
|
7 |
H |
0.117 |
|
|
|
8 |
H |
0.102 |
|
|
|
9 |
H |
0.128 |
|
|
|
10 |
H |
0.133 |
|
|
|
11 |
H |
0.103 |
|
|
|
12 |
H |
0.149 |
|
|
|
13 |
H |
0.149 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.276 |
-0.027 |
0.000 |
0.278 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.819 |
-0.053 |
0.000 |
y |
-0.053 |
-30.264 |
0.000 |
z |
0.000 |
0.000 |
-35.864 |
|
Traceless |
| x | y | z |
x |
3.246 |
-0.053 |
0.000 |
y |
-0.053 |
2.577 |
0.000 |
z |
0.000 |
0.000 |
-5.823 |
|
Polar |
3z2-r2 | -11.646 |
x2-y2 | 0.446 |
xy | -0.053 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.643 |
-1.139 |
0.000 |
y |
-1.139 |
13.501 |
0.000 |
z |
0.000 |
0.000 |
6.617 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |