Vibrational Frequencies calculated at B1B95/6-31G*
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' |
3161 |
3001 |
29.08 |
|
|
|
2 |
A' |
3096 |
2939 |
40.99 |
|
|
|
3 |
A' |
3081 |
2925 |
6.96 |
|
|
|
4 |
A' |
3076 |
2920 |
20.86 |
|
|
|
5 |
A' |
2742 |
2603 |
22.30 |
|
|
|
6 |
A' |
1537 |
1459 |
4.93 |
|
|
|
7 |
A' |
1522 |
1445 |
0.69 |
|
|
|
8 |
A' |
1516 |
1439 |
3.61 |
|
|
|
9 |
A' |
1438 |
1365 |
1.90 |
|
|
|
10 |
A' |
1398 |
1327 |
5.52 |
|
|
|
11 |
A' |
1288 |
1223 |
33.01 |
|
|
|
12 |
A' |
1152 |
1094 |
5.42 |
|
|
|
13 |
A' |
1077 |
1022 |
0.07 |
|
|
|
14 |
A' |
947 |
899 |
2.71 |
|
|
|
15 |
A' |
863 |
819 |
3.10 |
|
|
|
16 |
A' |
752 |
714 |
2.51 |
|
|
|
17 |
A' |
351 |
334 |
0.55 |
|
|
|
18 |
A' |
215 |
204 |
2.45 |
|
|
|
19 |
A" |
3160 |
2999 |
56.80 |
|
|
|
20 |
A" |
3148 |
2989 |
1.77 |
|
|
|
21 |
A" |
3118 |
2960 |
1.08 |
|
|
|
22 |
A" |
1527 |
1449 |
8.45 |
|
|
|
23 |
A" |
1341 |
1273 |
0.01 |
|
|
|
24 |
A" |
1260 |
1196 |
0.50 |
|
|
|
25 |
A" |
1084 |
1029 |
3.18 |
|
|
|
26 |
A" |
878 |
834 |
0.00 |
|
|
|
27 |
A" |
758 |
719 |
4.19 |
|
|
|
28 |
A" |
233 |
221 |
0.19 |
|
|
|
29 |
A" |
141 |
134 |
10.42 |
|
|
|
30 |
A" |
92 |
87 |
14.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22976.0 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 21811.1 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 B1B95/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.172 |
|
|
|
2 |
H |
0.164 |
|
|
|
3 |
H |
0.164 |
|
|
|
4 |
C |
-0.492 |
|
|
|
5 |
H |
0.178 |
|
|
|
6 |
H |
0.178 |
|
|
|
7 |
C |
-0.315 |
|
|
|
8 |
H |
0.192 |
|
|
|
9 |
H |
0.192 |
|
|
|
10 |
C |
-0.449 |
|
|
|
11 |
H |
0.101 |
|
|
|
12 |
S |
-0.085 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.358 |
1.184 |
0.000 |
1.802 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.618 |
-2.864 |
0.000 |
y |
-2.864 |
-32.195 |
0.000 |
z |
0.000 |
0.000 |
-35.074 |
|
Traceless |
| x | y | z |
x |
-0.983 |
-2.864 |
0.000 |
y |
-2.864 |
2.651 |
0.000 |
z |
0.000 |
0.000 |
-1.668 |
|
Polar |
3z2-r2 | -3.336 |
x2-y2 | -2.423 |
xy | -2.864 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.987 |
-0.313 |
0.000 |
y |
-0.313 |
6.580 |
0.000 |
z |
0.000 |
0.000 |
5.814 |
<r2> (average value of r
2) Å
2
<r2> |
156.639 |
(<r2>)1/2 |
12.516 |