Vibrational Frequencies calculated at B3LYP/cc-pVTZ
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 |
3250 |
3142 |
1.34 |
|
|
|
2 |
A |
3213 |
3106 |
0.74 |
|
|
|
3 |
A |
3115 |
3011 |
14.53 |
|
|
|
4 |
A |
3084 |
2981 |
12.37 |
|
|
|
5 |
A |
3035 |
2933 |
21.62 |
|
|
|
6 |
A |
1565 |
1513 |
34.08 |
|
|
|
7 |
A |
1486 |
1437 |
28.63 |
|
|
|
8 |
A |
1479 |
1429 |
6.50 |
|
|
|
9 |
A |
1468 |
1419 |
20.54 |
|
|
|
10 |
A |
1417 |
1370 |
3.10 |
|
|
|
11 |
A |
1342 |
1297 |
14.01 |
|
|
|
12 |
A |
1252 |
1211 |
1.31 |
|
|
|
13 |
A |
1160 |
1122 |
4.50 |
|
|
|
14 |
A |
1067 |
1031 |
2.65 |
|
|
|
15 |
A |
1018 |
984 |
7.90 |
|
|
|
16 |
A |
947 |
915 |
15.61 |
|
|
|
17 |
A |
879 |
849 |
30.48 |
|
|
|
18 |
A |
825 |
798 |
37.64 |
|
|
|
19 |
A |
824 |
797 |
9.49 |
|
|
|
20 |
A |
745 |
720 |
9.64 |
|
|
|
21 |
A |
670 |
648 |
1.56 |
|
|
|
22 |
A |
660 |
638 |
0.16 |
|
|
|
23 |
A |
556 |
538 |
1.42 |
|
|
|
24 |
A |
494 |
478 |
2.87 |
|
|
|
25 |
A |
337 |
326 |
2.56 |
|
|
|
26 |
A |
234 |
226 |
4.05 |
|
|
|
27 |
A |
133 |
129 |
0.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18127.0 cm
-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 17521.5 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 B3LYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.139 |
|
|
0.149 |
2 |
C |
0.099 |
|
|
0.591 |
3 |
C |
-0.085 |
|
|
0.080 |
4 |
H |
0.107 |
|
|
0.182 |
5 |
H |
0.091 |
|
|
0.144 |
6 |
H |
0.107 |
|
|
0.182 |
7 |
C |
-0.279 |
|
|
-0.638 |
8 |
S |
0.086 |
|
|
0.009 |
9 |
N |
-0.174 |
|
|
-0.505 |
10 |
H |
0.133 |
|
|
0.231 |
11 |
C |
-0.225 |
|
|
-0.424 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.167 |
-1.201 |
0.000 |
1.213 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
0.162 |
-1.146 |
0.000 |
1.158 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.520 |
3.824 |
0.000 |
y |
3.824 |
-41.576 |
0.000 |
z |
0.000 |
0.000 |
-44.385 |
|
Traceless |
| x | y | z |
x |
3.460 |
3.824 |
0.000 |
y |
3.824 |
0.376 |
0.000 |
z |
0.000 |
0.000 |
-3.837 |
|
Polar |
3z2-r2 | -7.674 |
x2-y2 | 2.056 |
xy | 3.824 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.969 |
-0.220 |
-0.004 |
y |
-0.220 |
10.464 |
0.002 |
z |
-0.004 |
0.002 |
6.094 |
<r2> (average value of r
2) Å
2
<r2> |
179.254 |
(<r2>)1/2 |
13.389 |