Vibrational Frequencies calculated at PBEPBE/6-311+G(3df,2p)
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' |
3700 |
3670 |
23.58 |
|
|
|
2 |
A' |
3174 |
3148 |
7.67 |
|
|
|
3 |
A' |
3077 |
3052 |
2.90 |
|
|
|
4 |
A' |
3076 |
3051 |
12.86 |
|
|
|
5 |
A' |
2969 |
2944 |
17.03 |
|
|
|
6 |
A' |
1665 |
1651 |
152.51 |
|
|
|
7 |
A' |
1438 |
1426 |
10.92 |
|
|
|
8 |
A' |
1401 |
1390 |
1.82 |
|
|
|
9 |
A' |
1359 |
1347 |
33.07 |
|
|
|
10 |
A' |
1316 |
1305 |
14.26 |
|
|
|
11 |
A' |
1163 |
1154 |
135.73 |
|
|
|
12 |
A' |
982 |
974 |
33.16 |
|
|
|
13 |
A' |
948 |
940 |
10.80 |
|
|
|
14 |
A' |
847 |
840 |
4.79 |
|
|
|
15 |
A' |
466 |
462 |
17.27 |
|
|
|
16 |
A' |
399 |
395 |
1.51 |
|
|
|
17 |
A" |
3022 |
2997 |
8.98 |
|
|
|
18 |
A" |
1420 |
1408 |
8.66 |
|
|
|
19 |
A" |
1027 |
1019 |
0.01 |
|
|
|
20 |
A" |
767 |
761 |
67.47 |
|
|
|
21 |
A" |
700 |
695 |
0.09 |
|
|
|
22 |
A" |
488 |
484 |
1.10 |
|
|
|
23 |
A" |
441 |
437 |
92.17 |
|
|
|
24 |
A" |
175 |
174 |
1.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18009.6 cm
-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 17861.9 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 PBEPBE/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.217 |
|
|
|
2 |
C |
0.515 |
|
|
|
3 |
C |
-0.497 |
|
|
|
4 |
O |
-0.624 |
|
|
|
5 |
H |
0.117 |
|
|
|
6 |
H |
0.128 |
|
|
|
7 |
H |
0.128 |
|
|
|
8 |
H |
0.110 |
|
|
|
9 |
H |
0.097 |
|
|
|
10 |
H |
0.241 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.045 |
0.466 |
0.000 |
0.469 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.690 |
-3.266 |
0.000 |
y |
-3.266 |
-24.953 |
0.000 |
z |
0.000 |
0.000 |
-27.544 |
|
Traceless |
| x | y | z |
x |
3.558 |
-3.266 |
0.000 |
y |
-3.266 |
0.164 |
0.000 |
z |
0.000 |
0.000 |
-3.723 |
|
Polar |
3z2-r2 | -7.446 |
x2-y2 | 2.263 |
xy | -3.266 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.944 |
0.228 |
0.000 |
y |
0.228 |
8.496 |
0.000 |
z |
0.000 |
0.000 |
5.324 |
<r2> (average value of r
2) Å
2
<r2> |
81.166 |
(<r2>)1/2 |
9.009 |