Vibrational Frequencies calculated at B1B95/STO-3G
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 |
3525 |
3112 |
14.52 |
|
|
|
2 |
A |
3514 |
3103 |
0.14 |
|
|
|
3 |
A |
3485 |
3077 |
0.00 |
|
|
|
4 |
A |
3481 |
3074 |
11.93 |
|
|
|
5 |
A |
3330 |
2940 |
0.34 |
|
|
|
6 |
A |
1719 |
1518 |
4.59 |
|
|
|
7 |
A |
1663 |
1468 |
6.21 |
|
|
|
8 |
A |
1658 |
1464 |
3.69 |
|
|
|
9 |
A |
1567 |
1384 |
20.21 |
|
|
|
10 |
A |
1559 |
1376 |
1.18 |
|
|
|
11 |
A |
1401 |
1237 |
17.10 |
|
|
|
12 |
A |
1319 |
1164 |
0.42 |
|
|
|
13 |
A |
1246 |
1100 |
3.20 |
|
|
|
14 |
A |
1145 |
1011 |
7.30 |
|
|
|
15 |
A |
1091 |
963 |
11.62 |
|
|
|
16 |
A |
991 |
875 |
11.90 |
|
|
|
17 |
A |
957 |
845 |
1.31 |
|
|
|
18 |
A |
923 |
815 |
8.18 |
|
|
|
19 |
A |
860 |
760 |
17.34 |
|
|
|
20 |
A |
828 |
731 |
1.42 |
|
|
|
21 |
A |
725 |
640 |
1.01 |
|
|
|
22 |
A |
638 |
563 |
0.11 |
|
|
|
23 |
A |
592 |
523 |
2.31 |
|
|
|
24 |
A |
488 |
431 |
0.39 |
|
|
|
25 |
A |
328 |
290 |
2.23 |
|
|
|
26 |
A |
242 |
213 |
3.11 |
|
|
|
27 |
A |
90 |
80 |
0.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19681.5 cm
-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 17378.8 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 B1B95/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.097 |
|
|
|
2 |
C |
0.048 |
|
|
|
3 |
C |
-0.107 |
|
|
|
4 |
H |
0.092 |
|
|
|
5 |
H |
0.084 |
|
|
|
6 |
H |
0.092 |
|
|
|
7 |
C |
-0.232 |
|
|
|
8 |
S |
0.278 |
|
|
|
9 |
N |
-0.234 |
|
|
|
10 |
H |
0.093 |
|
|
|
11 |
C |
-0.211 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.009 |
-1.650 |
0.000 |
1.934 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.899 |
2.757 |
0.000 |
y |
2.757 |
-39.319 |
0.000 |
z |
0.000 |
0.000 |
-39.230 |
|
Traceless |
| x | y | z |
x |
3.376 |
2.757 |
0.000 |
y |
2.757 |
-1.755 |
0.000 |
z |
0.000 |
0.000 |
-1.621 |
|
Polar |
3z2-r2 | -3.241 |
x2-y2 | 3.420 |
xy | 2.757 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.885 |
0.183 |
-0.000 |
y |
0.183 |
5.599 |
0.000 |
z |
-0.000 |
0.000 |
1.731 |
<r2> (average value of r
2) Å
2
<r2> |
181.618 |
(<r2>)1/2 |
13.477 |