Vibrational Frequencies calculated at B3LYP/Def2TZVPP
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' |
3126 |
3009 |
7.92 |
|
|
|
2 |
A' |
3097 |
2981 |
24.05 |
|
|
|
3 |
A' |
3035 |
2922 |
20.37 |
|
|
|
4 |
A' |
3031 |
2918 |
28.65 |
|
|
|
5 |
A' |
3028 |
2915 |
40.68 |
|
|
|
6 |
A' |
1505 |
1449 |
2.35 |
|
|
|
7 |
A' |
1490 |
1434 |
0.71 |
|
|
|
8 |
A' |
1483 |
1428 |
11.45 |
|
|
|
9 |
A' |
1417 |
1364 |
3.18 |
|
|
|
10 |
A' |
1356 |
1306 |
2.09 |
|
|
|
11 |
A' |
1299 |
1250 |
26.16 |
|
|
|
12 |
A' |
1089 |
1048 |
2.18 |
|
|
|
13 |
A' |
993 |
955 |
2.56 |
|
|
|
14 |
A' |
966 |
930 |
4.12 |
|
|
|
15 |
A' |
721 |
694 |
0.73 |
|
|
|
16 |
A' |
673 |
648 |
0.85 |
|
|
|
17 |
A' |
345 |
332 |
0.80 |
|
|
|
18 |
A' |
195 |
188 |
0.58 |
|
|
|
19 |
A" |
3106 |
2989 |
14.73 |
|
|
|
20 |
A" |
3101 |
2985 |
30.23 |
|
|
|
21 |
A" |
3065 |
2951 |
9.93 |
|
|
|
22 |
A" |
1494 |
1439 |
9.31 |
|
|
|
23 |
A" |
1468 |
1413 |
6.88 |
|
|
|
24 |
A" |
1268 |
1220 |
0.00 |
|
|
|
25 |
A" |
1047 |
1008 |
0.22 |
|
|
|
26 |
A" |
969 |
933 |
2.50 |
|
|
|
27 |
A" |
794 |
764 |
2.92 |
|
|
|
28 |
A" |
237 |
228 |
0.17 |
|
|
|
29 |
A" |
170 |
163 |
0.30 |
|
|
|
30 |
A" |
76 |
73 |
0.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22821.9 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 21968.4 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.246 |
|
|
|
2 |
H |
0.082 |
|
|
|
3 |
H |
0.090 |
|
|
|
4 |
H |
0.090 |
|
|
|
5 |
C |
-0.132 |
|
|
|
6 |
H |
0.089 |
|
|
|
7 |
H |
0.089 |
|
|
|
8 |
S |
-0.111 |
|
|
|
9 |
C |
-0.289 |
|
|
|
10 |
H |
0.110 |
|
|
|
11 |
H |
0.110 |
|
|
|
12 |
H |
0.118 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.951 |
-1.236 |
0.000 |
1.559 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.156 |
-2.021 |
0.000 |
y |
-2.021 |
-33.805 |
0.000 |
z |
0.000 |
0.000 |
-35.246 |
|
Traceless |
| x | y | z |
x |
2.369 |
-2.021 |
0.000 |
y |
-2.021 |
-0.104 |
0.000 |
z |
0.000 |
0.000 |
-2.265 |
|
Polar |
3z2-r2 | -4.530 |
x2-y2 | 1.649 |
xy | -2.021 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.878 |
-1.372 |
0.000 |
y |
-1.372 |
9.164 |
0.000 |
z |
0.000 |
0.000 |
6.956 |
<r2> (average value of r
2) Å
2
<r2> |
138.928 |
(<r2>)1/2 |
11.787 |