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' |
3617 |
3595 |
41.56 |
|
|
|
2 |
A' |
3072 |
3053 |
17.52 |
|
|
|
3 |
A' |
2990 |
2971 |
20.68 |
|
|
|
4 |
A' |
2982 |
2964 |
10.90 |
|
|
|
5 |
A' |
1749 |
1739 |
261.14 |
|
|
|
6 |
A' |
1426 |
1417 |
11.48 |
|
|
|
7 |
A' |
1384 |
1375 |
16.06 |
|
|
|
8 |
A' |
1351 |
1343 |
13.95 |
|
|
|
9 |
A' |
1341 |
1333 |
38.81 |
|
|
|
10 |
A' |
1250 |
1243 |
0.09 |
|
|
|
11 |
A' |
1119 |
1112 |
191.08 |
|
|
|
12 |
A' |
1052 |
1046 |
92.98 |
|
|
|
13 |
A' |
984 |
978 |
3.95 |
|
|
|
14 |
A' |
794 |
789 |
8.17 |
|
|
|
15 |
A' |
586 |
582 |
13.62 |
|
|
|
16 |
A' |
451 |
448 |
20.35 |
|
|
|
17 |
A' |
239 |
238 |
2.89 |
|
|
|
18 |
A" |
3075 |
3056 |
18.25 |
|
|
|
19 |
A" |
3018 |
2999 |
2.79 |
|
|
|
20 |
A" |
1417 |
1409 |
7.33 |
|
|
|
21 |
A" |
1224 |
1216 |
0.06 |
|
|
|
22 |
A" |
1056 |
1049 |
0.06 |
|
|
|
23 |
A" |
775 |
770 |
12.89 |
|
|
|
24 |
A" |
643 |
639 |
78.83 |
|
|
|
25 |
A" |
506 |
503 |
16.63 |
|
|
|
26 |
A" |
195 |
194 |
0.02 |
|
|
|
27 |
A" |
46 |
46 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19170.7 cm
-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 19053.8 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 PBEPBEultrafine/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.596 |
|
|
|
2 |
C |
0.466 |
|
|
|
3 |
C |
0.654 |
|
|
|
4 |
O |
-0.423 |
|
|
|
5 |
O |
-0.515 |
|
|
|
6 |
H |
-0.194 |
|
|
|
7 |
H |
-0.194 |
|
|
|
8 |
H |
-0.199 |
|
|
|
9 |
H |
-0.175 |
|
|
|
10 |
H |
-0.175 |
|
|
|
11 |
H |
0.159 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.548 |
-0.508 |
0.000 |
1.630 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.369 |
-0.617 |
0.000 |
y |
-0.617 |
-26.174 |
0.000 |
z |
0.000 |
0.000 |
-30.039 |
|
Traceless |
| x | y | z |
x |
-7.262 |
-0.617 |
0.000 |
y |
-0.617 |
6.530 |
0.000 |
z |
0.000 |
0.000 |
0.732 |
|
Polar |
3z2-r2 | 1.464 |
x2-y2 | -9.195 |
xy | -0.617 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.634 |
-0.218 |
0.000 |
y |
-0.218 |
8.547 |
0.000 |
z |
0.000 |
0.000 |
5.690 |
<r2> (average value of r
2) Å
2
<r2> |
126.100 |
(<r2>)1/2 |
11.229 |