Vibrational Frequencies calculated at B3PW91/aug-cc-pVDZ
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 |
3268 |
3152 |
1.44 |
|
|
|
2 |
A |
3235 |
3121 |
0.21 |
|
|
|
3 |
A |
3148 |
3037 |
11.83 |
|
|
|
4 |
A |
3117 |
3007 |
10.13 |
|
|
|
5 |
A |
3047 |
2939 |
21.78 |
|
|
|
6 |
A |
1579 |
1523 |
38.92 |
|
|
|
7 |
A |
1489 |
1436 |
39.40 |
|
|
|
8 |
A |
1458 |
1406 |
10.05 |
|
|
|
9 |
A |
1448 |
1397 |
7.10 |
|
|
|
10 |
A |
1391 |
1342 |
5.62 |
|
|
|
11 |
A |
1355 |
1307 |
9.98 |
|
|
|
12 |
A |
1244 |
1200 |
1.13 |
|
|
|
13 |
A |
1154 |
1113 |
3.65 |
|
|
|
14 |
A |
1044 |
1007 |
2.24 |
|
|
|
15 |
A |
1005 |
969 |
8.46 |
|
|
|
16 |
A |
952 |
919 |
12.54 |
|
|
|
17 |
A |
891 |
860 |
29.14 |
|
|
|
18 |
A |
837 |
807 |
11.18 |
|
|
|
19 |
A |
816 |
787 |
38.18 |
|
|
|
20 |
A |
730 |
704 |
11.92 |
|
|
|
21 |
A |
678 |
654 |
1.18 |
|
|
|
22 |
A |
653 |
630 |
0.09 |
|
|
|
23 |
A |
559 |
539 |
1.24 |
|
|
|
24 |
A |
490 |
472 |
3.03 |
|
|
|
25 |
A |
335 |
324 |
2.72 |
|
|
|
26 |
A |
235 |
227 |
4.38 |
|
|
|
27 |
A |
133 |
128 |
0.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18145.1 cm
-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 17502.7 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 B3PW91/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
-0.319 |
|
|
|
2 |
C |
0.123 |
|
|
|
3 |
C |
0.264 |
|
|
|
4 |
H |
-0.037 |
|
|
|
5 |
H |
-0.164 |
|
|
|
6 |
H |
-0.037 |
|
|
|
7 |
C |
0.404 |
|
|
|
8 |
S |
0.283 |
|
|
|
9 |
N |
-0.381 |
|
|
|
10 |
H |
-0.561 |
|
|
|
11 |
C |
0.426 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.119 |
-1.274 |
0.000 |
1.280 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.277 |
3.996 |
0.000 |
y |
3.996 |
-41.386 |
0.000 |
z |
0.000 |
0.000 |
-44.602 |
|
Traceless |
| x | y | z |
x |
3.717 |
3.996 |
0.000 |
y |
3.996 |
0.554 |
0.000 |
z |
0.000 |
0.000 |
-4.271 |
|
Polar |
3z2-r2 | -8.541 |
x2-y2 | 2.109 |
xy | 3.996 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
13.701 |
-0.278 |
0.000 |
y |
-0.278 |
11.197 |
0.000 |
z |
0.000 |
0.000 |
7.350 |
<r2> (average value of r
2) Å
2
<r2> |
179.927 |
(<r2>)1/2 |
13.414 |