Vibrational Frequencies calculated at PBE1PBE/6-31G*
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' |
3762 |
3575 |
74.47 |
|
|
|
2 |
A' |
3233 |
3072 |
4.23 |
|
|
|
3 |
A' |
3209 |
3050 |
4.36 |
|
|
|
4 |
A' |
3165 |
3008 |
10.58 |
|
|
|
5 |
A' |
3063 |
2910 |
12.92 |
|
|
|
6 |
A' |
1865 |
1772 |
394.64 |
|
|
|
7 |
A' |
1750 |
1663 |
28.67 |
|
|
|
8 |
A' |
1510 |
1434 |
17.00 |
|
|
|
9 |
A' |
1435 |
1363 |
20.34 |
|
|
|
10 |
A' |
1423 |
1352 |
96.98 |
|
|
|
11 |
A' |
1345 |
1278 |
2.95 |
|
|
|
12 |
A' |
1308 |
1243 |
6.10 |
|
|
|
13 |
A' |
1230 |
1169 |
216.53 |
|
|
|
14 |
A' |
1142 |
1085 |
22.99 |
|
|
|
15 |
A' |
993 |
944 |
12.95 |
|
|
|
16 |
A' |
901 |
856 |
20.35 |
|
|
|
17 |
A' |
631 |
600 |
57.62 |
|
|
|
18 |
A' |
504 |
479 |
3.92 |
|
|
|
19 |
A' |
386 |
367 |
3.28 |
|
|
|
20 |
A' |
192 |
182 |
1.05 |
|
|
|
21 |
A" |
3123 |
2968 |
10.64 |
|
|
|
22 |
A" |
1502 |
1427 |
9.84 |
|
|
|
23 |
A" |
1084 |
1030 |
1.05 |
|
|
|
24 |
A" |
1021 |
970 |
34.68 |
|
|
|
25 |
A" |
869 |
826 |
15.13 |
|
|
|
26 |
A" |
709 |
674 |
57.07 |
|
|
|
27 |
A" |
597 |
567 |
75.17 |
|
|
|
28 |
A" |
212 |
202 |
0.17 |
|
|
|
29 |
A" |
193 |
184 |
0.61 |
|
|
|
30 |
A" |
103 |
98 |
0.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21228.0 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 20173.0 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 PBE1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.584 |
|
|
|
2 |
C |
-0.227 |
|
|
|
3 |
C |
-0.098 |
|
|
|
4 |
C |
-0.579 |
|
|
|
5 |
O |
-0.601 |
|
|
|
6 |
O |
-0.485 |
|
|
|
7 |
H |
0.188 |
|
|
|
8 |
H |
0.202 |
|
|
|
9 |
H |
0.193 |
|
|
|
10 |
H |
0.199 |
|
|
|
11 |
H |
0.199 |
|
|
|
12 |
H |
0.426 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.612 |
-0.418 |
0.000 |
2.645 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.930 |
4.673 |
0.000 |
y |
4.673 |
-30.196 |
0.000 |
z |
0.000 |
0.000 |
-35.710 |
|
Traceless |
| x | y | z |
x |
-3.977 |
4.673 |
0.000 |
y |
4.673 |
6.124 |
0.000 |
z |
0.000 |
0.000 |
-2.148 |
|
Polar |
3z2-r2 | -4.295 |
x2-y2 | -6.734 |
xy | 4.673 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.797 |
0.826 |
0.000 |
y |
0.826 |
6.927 |
0.000 |
z |
0.000 |
0.000 |
3.828 |
<r2> (average value of r
2) Å
2
<r2> |
199.135 |
(<r2>)1/2 |
14.112 |