Vibrational Frequencies calculated at PBEPBE/6-311G*
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' |
3612 |
3574 |
31.83 |
|
|
|
2 |
A' |
3112 |
3080 |
9.55 |
|
|
|
3 |
A' |
3092 |
3060 |
5.57 |
|
|
|
4 |
A' |
3051 |
3019 |
14.71 |
|
|
|
5 |
A' |
2958 |
2927 |
15.83 |
|
|
|
6 |
A' |
1749 |
1730 |
353.89 |
|
|
|
7 |
A' |
1665 |
1648 |
28.12 |
|
|
|
8 |
A' |
1453 |
1438 |
20.27 |
|
|
|
9 |
A' |
1371 |
1357 |
10.07 |
|
|
|
10 |
A' |
1346 |
1332 |
49.52 |
|
|
|
11 |
A' |
1299 |
1286 |
4.00 |
|
|
|
12 |
A' |
1264 |
1251 |
5.15 |
|
|
|
13 |
A' |
1173 |
1160 |
227.85 |
|
|
|
14 |
A' |
1097 |
1086 |
37.20 |
|
|
|
15 |
A' |
951 |
941 |
26.69 |
|
|
|
16 |
A' |
856 |
847 |
22.04 |
|
|
|
17 |
A' |
611 |
604 |
52.59 |
|
|
|
18 |
A' |
487 |
482 |
2.84 |
|
|
|
19 |
A' |
376 |
372 |
3.12 |
|
|
|
20 |
A' |
187 |
185 |
0.91 |
|
|
|
21 |
A" |
3006 |
2975 |
14.19 |
|
|
|
22 |
A" |
1443 |
1428 |
11.27 |
|
|
|
23 |
A" |
1035 |
1024 |
1.04 |
|
|
|
24 |
A" |
979 |
969 |
38.19 |
|
|
|
25 |
A" |
837 |
828 |
11.20 |
|
|
|
26 |
A" |
686 |
678 |
55.05 |
|
|
|
27 |
A" |
591 |
585 |
70.03 |
|
|
|
28 |
A" |
207 |
205 |
0.20 |
|
|
|
29 |
A" |
185 |
183 |
0.92 |
|
|
|
30 |
A" |
103 |
102 |
0.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20389.3 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 20177.2 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 PBEPBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.384 |
|
|
|
2 |
C |
-0.305 |
|
|
|
3 |
C |
-0.107 |
|
|
|
4 |
C |
-0.679 |
|
|
|
5 |
O |
-0.490 |
|
|
|
6 |
O |
-0.316 |
|
|
|
7 |
H |
0.209 |
|
|
|
8 |
H |
0.217 |
|
|
|
9 |
H |
0.230 |
|
|
|
10 |
H |
0.237 |
|
|
|
11 |
H |
0.237 |
|
|
|
12 |
H |
0.380 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.492 |
-0.360 |
0.000 |
2.518 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.320 |
4.757 |
0.000 |
y |
4.757 |
-30.929 |
0.000 |
z |
0.000 |
0.000 |
-36.509 |
|
Traceless |
| x | y | z |
x |
-3.601 |
4.757 |
0.000 |
y |
4.757 |
5.985 |
0.000 |
z |
0.000 |
0.000 |
-2.384 |
|
Polar |
3z2-r2 | -4.768 |
x2-y2 | -6.390 |
xy | 4.757 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.798 |
1.146 |
0.000 |
y |
1.146 |
7.837 |
0.000 |
z |
0.000 |
0.000 |
4.400 |
<r2> (average value of r
2) Å
2
<r2> |
201.808 |
(<r2>)1/2 |
14.206 |