Vibrational Frequencies calculated at wB97X-D/aug-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 |
3152 |
3015 |
8.10 |
|
|
|
2 |
A |
3144 |
3007 |
7.22 |
|
|
|
3 |
A |
3123 |
2988 |
18.30 |
|
|
|
4 |
A |
3084 |
2950 |
17.44 |
|
|
|
5 |
A |
3075 |
2942 |
22.35 |
|
|
|
6 |
A |
3057 |
2925 |
5.66 |
|
|
|
7 |
A |
1832 |
1752 |
434.51 |
|
|
|
8 |
A |
1506 |
1440 |
2.15 |
|
|
|
9 |
A |
1490 |
1425 |
6.18 |
|
|
|
10 |
A |
1467 |
1404 |
9.26 |
|
|
|
11 |
A |
1366 |
1307 |
0.43 |
|
|
|
12 |
A |
1329 |
1271 |
4.48 |
|
|
|
13 |
A |
1311 |
1254 |
3.89 |
|
|
|
14 |
A |
1257 |
1203 |
2.04 |
|
|
|
15 |
A |
1199 |
1147 |
1.17 |
|
|
|
16 |
A |
1127 |
1078 |
10.46 |
|
|
|
17 |
A |
1077 |
1030 |
62.15 |
|
|
|
18 |
A |
1043 |
997 |
37.97 |
|
|
|
19 |
A |
1034 |
989 |
5.28 |
|
|
|
20 |
A |
930 |
889 |
8.73 |
|
|
|
21 |
A |
869 |
831 |
6.23 |
|
|
|
22 |
A |
843 |
807 |
13.86 |
|
|
|
23 |
A |
707 |
677 |
2.06 |
|
|
|
24 |
A |
636 |
608 |
40.08 |
|
|
|
25 |
A |
605 |
579 |
11.84 |
|
|
|
26 |
A |
488 |
467 |
1.17 |
|
|
|
27 |
A |
481 |
460 |
1.84 |
|
|
|
28 |
A |
408 |
390 |
3.80 |
|
|
|
29 |
A |
219 |
210 |
1.27 |
|
|
|
30 |
A |
121 |
116 |
0.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20988.7 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 20077.8 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 wB97X-D/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.355 |
|
|
|
2 |
H |
0.237 |
|
|
|
3 |
H |
0.236 |
|
|
|
4 |
C |
-0.354 |
|
|
|
5 |
H |
0.253 |
|
|
|
6 |
H |
0.231 |
|
|
|
7 |
C |
-0.420 |
|
|
|
8 |
H |
0.232 |
|
|
|
9 |
H |
0.237 |
|
|
|
10 |
C |
0.585 |
|
|
|
11 |
O |
-0.754 |
|
|
|
12 |
S |
-0.128 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.944 |
1.693 |
0.370 |
4.308 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.509 |
-0.184 |
-0.055 |
y |
-0.184 |
-42.228 |
0.141 |
z |
-0.055 |
0.141 |
-42.120 |
|
Traceless |
| x | y | z |
x |
-5.335 |
-0.184 |
-0.055 |
y |
-0.184 |
2.587 |
0.141 |
z |
-0.055 |
0.141 |
2.748 |
|
Polar |
3z2-r2 | 5.496 |
x2-y2 | -5.282 |
xy | -0.184 |
xz | -0.055 |
yz | 0.141 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.702 |
-0.409 |
0.099 |
y |
-0.409 |
10.951 |
0.104 |
z |
0.099 |
0.104 |
7.948 |
<r2> (average value of r
2) Å
2
<r2> |
177.455 |
(<r2>)1/2 |
13.321 |