Vibrational Frequencies calculated at BLYP/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 |
3172 |
3163 |
1.25 |
|
|
|
2 |
A |
3127 |
3118 |
9.13 |
|
|
|
3 |
A |
3110 |
3101 |
8.75 |
|
|
|
4 |
A |
3023 |
3014 |
14.14 |
|
|
|
5 |
A |
2952 |
2943 |
36.71 |
|
|
|
6 |
A |
1528 |
1523 |
1.81 |
|
|
|
7 |
A |
1461 |
1456 |
3.59 |
|
|
|
8 |
A |
1431 |
1426 |
10.63 |
|
|
|
9 |
A |
1383 |
1379 |
0.06 |
|
|
|
10 |
A |
1340 |
1336 |
1.15 |
|
|
|
11 |
A |
1229 |
1225 |
9.78 |
|
|
|
12 |
A |
1130 |
1127 |
7.94 |
|
|
|
13 |
A |
1073 |
1070 |
1.38 |
|
|
|
14 |
A |
1039 |
1036 |
4.20 |
|
|
|
15 |
A |
964 |
961 |
2.49 |
|
|
|
16 |
A |
822 |
820 |
10.16 |
|
|
|
17 |
A |
714 |
712 |
0.96 |
|
|
|
18 |
A |
632 |
630 |
1.62 |
|
|
|
19 |
A |
535 |
534 |
0.53 |
|
|
|
20 |
A |
296 |
295 |
0.77 |
|
|
|
21 |
A |
2989 |
2980 |
16.87 |
|
|
|
22 |
A |
1446 |
1441 |
6.99 |
|
|
|
23 |
A |
1034 |
1031 |
0.51 |
|
|
|
24 |
A |
871 |
868 |
0.22 |
|
|
|
25 |
A |
798 |
796 |
14.39 |
|
|
|
26 |
A |
671 |
669 |
59.66 |
|
|
|
27 |
A |
560 |
558 |
0.52 |
|
|
|
28 |
A |
462 |
460 |
4.60 |
|
|
|
29 |
A |
224 |
223 |
2.54 |
|
|
|
30 |
A |
89 |
89 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20050.9 cm
-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 19990.7 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 BLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.097 |
|
|
|
2 |
C |
-0.117 |
|
|
|
3 |
H |
0.092 |
|
|
|
4 |
C |
-0.138 |
|
|
|
5 |
C |
0.031 |
|
|
|
6 |
H |
0.105 |
|
|
|
7 |
C |
-0.160 |
|
|
|
8 |
S |
0.080 |
|
|
|
9 |
H |
0.095 |
|
|
|
10 |
H |
0.102 |
|
|
|
11 |
H |
0.102 |
|
|
|
12 |
C |
-0.288 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.355 |
0.549 |
0.000 |
0.654 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.032 |
0.633 |
0.000 |
y |
0.633 |
-38.331 |
0.000 |
z |
0.000 |
0.000 |
-46.430 |
|
Traceless |
| x | y | z |
x |
0.349 |
0.633 |
0.000 |
y |
0.633 |
5.899 |
0.000 |
z |
0.000 |
0.000 |
-6.248 |
|
Polar |
3z2-r2 | -12.496 |
x2-y2 | -3.701 |
xy | 0.633 |
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> |
179.989 |
(<r2>)1/2 |
13.416 |