Vibrational Frequencies calculated at PBEPBEultrafine/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 |
3646 |
3623 |
20.49 |
|
|
|
2 |
A |
3099 |
3080 |
6.01 |
|
|
|
3 |
A |
1455 |
1446 |
25.58 |
|
|
|
4 |
A |
1251 |
1243 |
0.38 |
|
|
|
5 |
A |
1180 |
1172 |
22.30 |
|
|
|
6 |
A |
921 |
916 |
71.62 |
|
|
|
7 |
A |
893 |
888 |
19.74 |
|
|
|
8 |
A |
531 |
528 |
88.90 |
|
|
|
9 |
A |
482 |
479 |
0.72 |
|
|
|
10 |
A |
322 |
320 |
11.68 |
|
|
|
11 |
A |
117 |
116 |
0.03 |
|
|
|
12 |
B |
3647 |
3625 |
26.93 |
|
|
|
13 |
B |
3098 |
3079 |
11.73 |
|
|
|
14 |
B |
1993 |
1981 |
391.03 |
|
|
|
15 |
B |
1349 |
1340 |
69.20 |
|
|
|
16 |
B |
1213 |
1206 |
1.43 |
|
|
|
17 |
B |
1067 |
1060 |
538.62 |
|
|
|
18 |
B |
836 |
831 |
20.64 |
|
|
|
19 |
B |
598 |
594 |
45.72 |
|
|
|
20 |
B |
504 |
501 |
76.77 |
|
|
|
21 |
B |
132 |
131 |
0.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14165.3 cm
-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 14078.9 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 PBEPBEultrafine/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.248 |
|
|
|
2 |
C |
0.913 |
|
|
|
3 |
C |
0.913 |
|
|
|
4 |
O |
-0.424 |
|
|
|
5 |
O |
-0.424 |
|
|
|
6 |
H |
-0.480 |
|
|
|
7 |
H |
-0.480 |
|
|
|
8 |
H |
0.115 |
|
|
|
9 |
H |
0.115 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.595 |
0.595 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.987 |
-1.233 |
0.000 |
y |
-1.233 |
-35.923 |
0.000 |
z |
0.000 |
0.000 |
-27.490 |
|
Traceless |
| x | y | z |
x |
4.720 |
-1.233 |
0.000 |
y |
-1.233 |
-8.685 |
0.000 |
z |
0.000 |
0.000 |
3.965 |
|
Polar |
3z2-r2 | 7.930 |
x2-y2 | 8.936 |
xy | -1.233 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.382 |
1.243 |
0.000 |
y |
1.243 |
12.641 |
0.000 |
z |
0.000 |
0.000 |
6.060 |
<r2> (average value of r
2) Å
2
<r2> |
151.281 |
(<r2>)1/2 |
12.300 |