Vibrational Frequencies calculated at B97D3/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 |
3200 |
3151 |
1.36 |
|
|
|
2 |
A |
3169 |
3121 |
1.21 |
|
|
|
3 |
A |
3073 |
3026 |
15.20 |
|
|
|
4 |
A |
3039 |
2992 |
13.56 |
|
|
|
5 |
A |
2985 |
2939 |
27.76 |
|
|
|
6 |
A |
1520 |
1496 |
28.65 |
|
|
|
7 |
A |
1452 |
1429 |
23.55 |
|
|
|
8 |
A |
1448 |
1426 |
6.22 |
|
|
|
9 |
A |
1425 |
1403 |
30.53 |
|
|
|
10 |
A |
1383 |
1361 |
2.85 |
|
|
|
11 |
A |
1305 |
1285 |
11.08 |
|
|
|
12 |
A |
1222 |
1203 |
1.40 |
|
|
|
13 |
A |
1133 |
1116 |
4.28 |
|
|
|
14 |
A |
1039 |
1023 |
1.47 |
|
|
|
15 |
A |
996 |
981 |
7.64 |
|
|
|
16 |
A |
926 |
912 |
13.31 |
|
|
|
17 |
A |
866 |
853 |
28.14 |
|
|
|
18 |
A |
804 |
792 |
10.56 |
|
|
|
19 |
A |
784 |
772 |
40.68 |
|
|
|
20 |
A |
705 |
694 |
8.20 |
|
|
|
21 |
A |
655 |
645 |
2.17 |
|
|
|
22 |
A |
639 |
629 |
0.07 |
|
|
|
23 |
A |
551 |
542 |
1.30 |
|
|
|
24 |
A |
482 |
475 |
2.25 |
|
|
|
25 |
A |
331 |
326 |
2.59 |
|
|
|
26 |
A |
225 |
222 |
4.16 |
|
|
|
27 |
A |
122 |
120 |
0.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17737.5 cm
-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 17466.2 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 B97D3/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.344 |
|
|
|
2 |
C |
0.573 |
|
|
|
3 |
C |
-0.361 |
|
|
|
4 |
H |
0.135 |
|
|
|
5 |
H |
0.157 |
|
|
|
6 |
H |
0.135 |
|
|
|
7 |
C |
-0.424 |
|
|
|
8 |
S |
0.089 |
|
|
|
9 |
N |
-0.385 |
|
|
|
10 |
H |
0.234 |
|
|
|
11 |
C |
-0.497 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.089 |
-1.253 |
0.000 |
1.256 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.501 |
3.869 |
0.000 |
y |
3.869 |
-41.793 |
-0.000 |
z |
0.000 |
-0.000 |
-44.364 |
|
Traceless |
| x | y | z |
x |
3.578 |
3.869 |
0.000 |
y |
3.869 |
0.140 |
-0.000 |
z |
0.000 |
-0.000 |
-3.717 |
|
Polar |
3z2-r2 | -7.435 |
x2-y2 | 2.292 |
xy | 3.869 |
xz | 0.000 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
14.245 |
-0.315 |
-0.000 |
y |
-0.315 |
11.614 |
0.000 |
z |
-0.000 |
0.000 |
7.558 |
<r2> (average value of r
2) Å
2
<r2> |
180.320 |
(<r2>)1/2 |
13.428 |