Vibrational Frequencies calculated at B3PW91/6-31G
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' |
3141 |
3008 |
34.15 |
|
|
|
2 |
A' |
3093 |
2962 |
29.08 |
|
|
|
3 |
A' |
3061 |
2932 |
11.51 |
|
|
|
4 |
A' |
3050 |
2921 |
28.65 |
|
|
|
5 |
A' |
2530 |
2423 |
54.91 |
|
|
|
6 |
A' |
1551 |
1485 |
9.35 |
|
|
|
7 |
A' |
1539 |
1474 |
3.17 |
|
|
|
8 |
A' |
1523 |
1459 |
3.12 |
|
|
|
9 |
A' |
1457 |
1395 |
7.77 |
|
|
|
10 |
A' |
1400 |
1341 |
3.72 |
|
|
|
11 |
A' |
1303 |
1248 |
31.67 |
|
|
|
12 |
A' |
1158 |
1109 |
8.01 |
|
|
|
13 |
A' |
1072 |
1027 |
0.74 |
|
|
|
14 |
A' |
949 |
909 |
4.63 |
|
|
|
15 |
A' |
827 |
792 |
6.51 |
|
|
|
16 |
A' |
707 |
677 |
4.98 |
|
|
|
17 |
A' |
351 |
336 |
1.30 |
|
|
|
18 |
A' |
222 |
213 |
4.01 |
|
|
|
19 |
A" |
3164 |
3030 |
34.04 |
|
|
|
20 |
A" |
3134 |
3002 |
31.65 |
|
|
|
21 |
A" |
3101 |
2970 |
1.15 |
|
|
|
22 |
A" |
1542 |
1477 |
10.85 |
|
|
|
23 |
A" |
1349 |
1292 |
0.00 |
|
|
|
24 |
A" |
1274 |
1220 |
0.11 |
|
|
|
25 |
A" |
1091 |
1045 |
2.80 |
|
|
|
26 |
A" |
895 |
857 |
0.01 |
|
|
|
27 |
A" |
776 |
743 |
6.74 |
|
|
|
28 |
A" |
234 |
224 |
0.04 |
|
|
|
29 |
A" |
139 |
133 |
19.51 |
|
|
|
30 |
A" |
99 |
95 |
13.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22865.5 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 21898.3 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 B3PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.169 |
|
|
|
2 |
H |
0.161 |
|
|
|
3 |
H |
0.161 |
|
|
|
4 |
C |
-0.479 |
|
|
|
5 |
H |
0.180 |
|
|
|
6 |
H |
0.180 |
|
|
|
7 |
C |
-0.297 |
|
|
|
8 |
H |
0.197 |
|
|
|
9 |
H |
0.197 |
|
|
|
10 |
C |
-0.531 |
|
|
|
11 |
H |
0.055 |
|
|
|
12 |
S |
0.005 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.526 |
1.524 |
0.000 |
2.157 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.839 |
-3.506 |
0.000 |
y |
-3.506 |
-32.811 |
0.000 |
z |
0.000 |
0.000 |
-35.372 |
|
Traceless |
| x | y | z |
x |
-0.748 |
-3.506 |
0.000 |
y |
-3.506 |
2.295 |
0.000 |
z |
0.000 |
0.000 |
-1.547 |
|
Polar |
3z2-r2 | -3.094 |
x2-y2 | -2.028 |
xy | -3.506 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
161.838 |
(<r2>)1/2 |
12.722 |