Vibrational Frequencies calculated at B1B95/cc-pVDZ
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' |
3143 |
3021 |
25.52 |
|
|
|
2 |
A' |
3065 |
2946 |
41.82 |
|
|
|
3 |
A' |
3055 |
2936 |
5.07 |
|
|
|
4 |
A' |
3053 |
2934 |
23.64 |
|
|
|
5 |
A' |
2712 |
2606 |
7.54 |
|
|
|
6 |
A' |
1477 |
1420 |
4.25 |
|
|
|
7 |
A' |
1463 |
1406 |
0.59 |
|
|
|
8 |
A' |
1458 |
1402 |
2.39 |
|
|
|
9 |
A' |
1391 |
1337 |
0.62 |
|
|
|
10 |
A' |
1357 |
1305 |
2.25 |
|
|
|
11 |
A' |
1239 |
1191 |
28.29 |
|
|
|
12 |
A' |
1134 |
1090 |
3.62 |
|
|
|
13 |
A' |
1073 |
1031 |
0.01 |
|
|
|
14 |
A' |
932 |
896 |
2.38 |
|
|
|
15 |
A' |
849 |
816 |
2.61 |
|
|
|
16 |
A' |
742 |
714 |
2.00 |
|
|
|
17 |
A' |
348 |
335 |
0.48 |
|
|
|
18 |
A' |
211 |
203 |
1.91 |
|
|
|
19 |
A" |
3138 |
3016 |
51.76 |
|
|
|
20 |
A" |
3125 |
3004 |
2.40 |
|
|
|
21 |
A" |
3093 |
2973 |
1.77 |
|
|
|
22 |
A" |
1463 |
1406 |
7.71 |
|
|
|
23 |
A" |
1307 |
1256 |
0.00 |
|
|
|
24 |
A" |
1225 |
1177 |
0.36 |
|
|
|
25 |
A" |
1046 |
1006 |
2.86 |
|
|
|
26 |
A" |
856 |
823 |
0.00 |
|
|
|
27 |
A" |
750 |
721 |
3.84 |
|
|
|
28 |
A" |
234 |
225 |
0.10 |
|
|
|
29 |
A" |
137 |
132 |
9.03 |
|
|
|
30 |
A" |
92 |
88 |
10.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22583.1 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 21706.9 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 B1B95/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.034 |
|
|
|
2 |
H |
0.033 |
|
|
|
3 |
H |
0.033 |
|
|
|
4 |
C |
-0.046 |
|
|
|
5 |
H |
0.040 |
|
|
|
6 |
H |
0.040 |
|
|
|
7 |
C |
-0.079 |
|
|
|
8 |
H |
0.061 |
|
|
|
9 |
H |
0.061 |
|
|
|
10 |
C |
-0.147 |
|
|
|
11 |
H |
0.081 |
|
|
|
12 |
S |
-0.111 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.212 |
1.039 |
0.000 |
1.596 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.488 |
-2.606 |
0.000 |
y |
-2.606 |
-32.314 |
0.000 |
z |
0.000 |
0.000 |
-34.994 |
|
Traceless |
| x | y | z |
x |
-0.834 |
-2.606 |
0.000 |
y |
-2.606 |
2.427 |
0.000 |
z |
0.000 |
0.000 |
-1.593 |
|
Polar |
3z2-r2 | -3.187 |
x2-y2 | -2.174 |
xy | -2.606 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.618 |
-0.373 |
0.000 |
y |
-0.373 |
7.034 |
0.000 |
z |
0.000 |
0.000 |
5.817 |
<r2> (average value of r
2) Å
2
<r2> |
157.185 |
(<r2>)1/2 |
12.537 |