Vibrational Frequencies calculated at B97D3/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 |
3091 |
3091 |
16.18 |
|
|
|
2 |
A |
3081 |
3081 |
30.44 |
|
|
|
3 |
A |
3070 |
3070 |
17.74 |
|
|
|
4 |
A |
3016 |
3016 |
27.99 |
|
|
|
5 |
A |
3006 |
3006 |
9.30 |
|
|
|
6 |
A |
2993 |
2993 |
50.20 |
|
|
|
7 |
A |
1792 |
1792 |
392.64 |
|
|
|
8 |
A |
1480 |
1480 |
0.27 |
|
|
|
9 |
A |
1457 |
1457 |
5.33 |
|
|
|
10 |
A |
1422 |
1422 |
6.94 |
|
|
|
11 |
A |
1346 |
1346 |
14.58 |
|
|
|
12 |
A |
1301 |
1301 |
2.21 |
|
|
|
13 |
A |
1260 |
1260 |
7.14 |
|
|
|
14 |
A |
1221 |
1221 |
3.95 |
|
|
|
15 |
A |
1179 |
1179 |
8.63 |
|
|
|
16 |
A |
1161 |
1161 |
3.53 |
|
|
|
17 |
A |
1117 |
1117 |
176.36 |
|
|
|
18 |
A |
1062 |
1062 |
11.35 |
|
|
|
19 |
A |
1017 |
1017 |
51.82 |
|
|
|
20 |
A |
974 |
974 |
43.97 |
|
|
|
21 |
A |
916 |
916 |
6.46 |
|
|
|
22 |
A |
871 |
871 |
7.95 |
|
|
|
23 |
A |
845 |
845 |
31.16 |
|
|
|
24 |
A |
781 |
781 |
4.41 |
|
|
|
25 |
A |
661 |
661 |
2.77 |
|
|
|
26 |
A |
623 |
623 |
4.94 |
|
|
|
27 |
A |
518 |
518 |
3.13 |
|
|
|
28 |
A |
472 |
472 |
2.46 |
|
|
|
29 |
A |
199 |
199 |
1.61 |
|
|
|
30 |
A |
142 |
142 |
1.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21035.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21035.7 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 B97D3/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.631 |
|
|
|
2 |
C |
0.508 |
|
|
|
3 |
C |
0.719 |
|
|
|
4 |
C |
1.182 |
|
|
|
5 |
O |
-0.574 |
|
|
|
6 |
O |
-0.567 |
|
|
|
7 |
H |
-0.266 |
|
|
|
8 |
H |
-0.235 |
|
|
|
9 |
H |
-0.381 |
|
|
|
10 |
H |
-0.273 |
|
|
|
11 |
H |
-0.360 |
|
|
|
12 |
H |
-0.383 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-4.389 |
1.498 |
0.384 |
4.653 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.162 |
1.723 |
0.258 |
y |
1.723 |
-35.600 |
-0.111 |
z |
0.258 |
-0.111 |
-33.835 |
|
Traceless |
| x | y | z |
x |
-6.444 |
1.723 |
0.258 |
y |
1.723 |
1.899 |
-0.111 |
z |
0.258 |
-0.111 |
4.546 |
|
Polar |
3z2-r2 | 9.092 |
x2-y2 | -5.562 |
xy | 1.723 |
xz | 0.258 |
yz | -0.111 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.897 |
0.341 |
-0.090 |
y |
0.341 |
8.240 |
0.035 |
z |
-0.090 |
0.035 |
6.578 |
<r2> (average value of r
2) Å
2
<r2> |
142.056 |
(<r2>)1/2 |
11.919 |