Vibrational Frequencies calculated at PBEPBEultrafine/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' |
3621 |
3596 |
37.76 |
|
|
|
2 |
A' |
3056 |
3035 |
18.12 |
|
|
|
3 |
A' |
2986 |
2965 |
20.05 |
|
|
|
4 |
A' |
2974 |
2953 |
10.31 |
|
|
|
5 |
A' |
1763 |
1751 |
241.34 |
|
|
|
6 |
A' |
1451 |
1441 |
10.31 |
|
|
|
7 |
A' |
1405 |
1396 |
17.05 |
|
|
|
8 |
A' |
1367 |
1358 |
5.28 |
|
|
|
9 |
A' |
1355 |
1346 |
45.20 |
|
|
|
10 |
A' |
1263 |
1254 |
0.59 |
|
|
|
11 |
A' |
1121 |
1114 |
189.26 |
|
|
|
12 |
A' |
1051 |
1043 |
92.87 |
|
|
|
13 |
A' |
987 |
981 |
3.07 |
|
|
|
14 |
A' |
794 |
789 |
11.35 |
|
|
|
15 |
A' |
591 |
587 |
14.84 |
|
|
|
16 |
A' |
453 |
450 |
19.47 |
|
|
|
17 |
A' |
242 |
241 |
2.76 |
|
|
|
18 |
A" |
3059 |
3038 |
18.46 |
|
|
|
19 |
A" |
3001 |
2980 |
2.94 |
|
|
|
20 |
A" |
1442 |
1432 |
7.56 |
|
|
|
21 |
A" |
1238 |
1230 |
0.07 |
|
|
|
22 |
A" |
1068 |
1060 |
0.10 |
|
|
|
23 |
A" |
786 |
780 |
15.95 |
|
|
|
24 |
A" |
648 |
643 |
73.19 |
|
|
|
25 |
A" |
506 |
502 |
20.74 |
|
|
|
26 |
A" |
194 |
193 |
0.02 |
|
|
|
27 |
A" |
48 |
48 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19235.0 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 19102.2 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 PBEPBEultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.244 |
|
|
|
2 |
C |
-0.193 |
|
|
|
3 |
C |
-0.281 |
|
|
|
4 |
O |
-0.232 |
|
|
|
5 |
O |
-0.271 |
|
|
|
6 |
H |
0.113 |
|
|
|
7 |
H |
0.113 |
|
|
|
8 |
H |
0.095 |
|
|
|
9 |
H |
0.104 |
|
|
|
10 |
H |
0.104 |
|
|
|
11 |
H |
0.204 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.488 |
-0.321 |
0.000 |
1.522 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.686 |
-0.580 |
0.000 |
y |
-0.580 |
-25.723 |
0.000 |
z |
0.000 |
0.000 |
-29.668 |
|
Traceless |
| x | y | z |
x |
-6.990 |
-0.580 |
0.000 |
y |
-0.580 |
6.453 |
0.000 |
z |
0.000 |
0.000 |
0.537 |
|
Polar |
3z2-r2 | 1.073 |
x2-y2 | -8.962 |
xy | -0.580 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.858 |
-0.216 |
0.000 |
y |
-0.216 |
7.824 |
0.000 |
z |
0.000 |
0.000 |
5.076 |
<r2> (average value of r
2) Å
2
<r2> |
124.952 |
(<r2>)1/2 |
11.178 |