Vibrational Frequencies calculated at HF/3-21G
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' |
3264 |
2956 |
38.59 |
|
|
|
2 |
A' |
3259 |
2951 |
20.15 |
|
|
|
3 |
A' |
3223 |
2919 |
5.88 |
|
|
|
4 |
A' |
3196 |
2895 |
24.69 |
|
|
|
5 |
A' |
2621 |
2373 |
35.58 |
|
|
|
6 |
A' |
1674 |
1516 |
7.39 |
|
|
|
7 |
A' |
1662 |
1505 |
3.22 |
|
|
|
8 |
A' |
1641 |
1486 |
5.80 |
|
|
|
9 |
A' |
1576 |
1427 |
8.27 |
|
|
|
10 |
A' |
1507 |
1365 |
3.95 |
|
|
|
11 |
A' |
1409 |
1276 |
41.94 |
|
|
|
12 |
A' |
1227 |
1111 |
11.42 |
|
|
|
13 |
A' |
1071 |
970 |
0.91 |
|
|
|
14 |
A' |
1002 |
907 |
1.40 |
|
|
|
15 |
A' |
882 |
798 |
8.35 |
|
|
|
16 |
A' |
736 |
667 |
10.69 |
|
|
|
17 |
A' |
371 |
336 |
2.10 |
|
|
|
18 |
A' |
243 |
220 |
3.68 |
|
|
|
19 |
A" |
3327 |
3013 |
17.65 |
|
|
|
20 |
A" |
3270 |
2961 |
32.56 |
|
|
|
21 |
A" |
3244 |
2938 |
4.50 |
|
|
|
22 |
A" |
1672 |
1515 |
9.44 |
|
|
|
23 |
A" |
1469 |
1330 |
0.00 |
|
|
|
24 |
A" |
1378 |
1248 |
0.05 |
|
|
|
25 |
A" |
1178 |
1067 |
1.46 |
|
|
|
26 |
A" |
952 |
862 |
0.07 |
|
|
|
27 |
A" |
820 |
742 |
5.55 |
|
|
|
28 |
A" |
257 |
233 |
0.11 |
|
|
|
29 |
A" |
175 |
159 |
28.11 |
|
|
|
30 |
A" |
114 |
103 |
6.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24209.5 cm
-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 21924.1 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 HF/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.212 |
0.105 |
|
0.129 |
2 |
H |
0.203 |
0.101 |
|
0.131 |
3 |
H |
0.203 |
0.101 |
|
0.131 |
4 |
C |
-0.581 |
-0.417 |
|
-0.499 |
5 |
H |
0.232 |
0.017 |
|
0.057 |
6 |
H |
0.232 |
0.017 |
|
0.057 |
7 |
C |
-0.437 |
0.201 |
|
0.139 |
8 |
H |
0.248 |
0.074 |
|
0.135 |
9 |
H |
0.248 |
0.074 |
|
0.135 |
10 |
C |
-0.641 |
-0.053 |
|
-0.215 |
11 |
H |
0.064 |
0.231 |
|
0.233 |
12 |
S |
0.016 |
-0.452 |
|
-0.434 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.612 |
1.547 |
0.000 |
2.235 |
CHELPG |
1.549 |
1.556 |
0.000 |
2.196 |
AIM |
|
|
|
|
ESP |
1.634 |
1.589 |
0.000 |
2.280 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.049 |
-3.523 |
0.000 |
y |
-3.523 |
-33.892 |
0.000 |
z |
0.000 |
0.000 |
-36.095 |
|
Traceless |
| x | y | z |
x |
-1.055 |
-3.523 |
0.000 |
y |
-3.523 |
2.180 |
0.000 |
z |
0.000 |
0.000 |
-1.125 |
|
Polar |
3z2-r2 | -2.250 |
x2-y2 | -2.157 |
xy | -3.523 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.009 |
-0.229 |
0.000 |
y |
-0.229 |
6.171 |
0.000 |
z |
0.000 |
0.000 |
4.951 |
<r2> (average value of r
2) Å
2
<r2> |
162.026 |
(<r2>)1/2 |
12.729 |