Vibrational Frequencies calculated at PBEPBE/STO-3G
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 |
3559 |
3252 |
45.56 |
|
|
|
2 |
A |
3480 |
3179 |
0.11 |
|
|
|
3 |
A |
3378 |
3086 |
2.04 |
|
|
|
4 |
A |
3328 |
3040 |
12.88 |
|
|
|
5 |
A |
3218 |
2940 |
19.48 |
|
|
|
6 |
A |
3120 |
2850 |
19.31 |
|
|
|
7 |
A |
1804 |
1648 |
0.23 |
|
|
|
8 |
A |
1626 |
1486 |
0.90 |
|
|
|
9 |
A |
1567 |
1432 |
8.54 |
|
|
|
10 |
A |
1520 |
1389 |
3.00 |
|
|
|
11 |
A |
1370 |
1252 |
0.88 |
|
|
|
12 |
A |
1329 |
1215 |
27.60 |
|
|
|
13 |
A |
1259 |
1151 |
5.93 |
|
|
|
14 |
A |
1171 |
1069 |
1.82 |
|
|
|
15 |
A |
1101 |
1006 |
8.44 |
|
|
|
16 |
A |
1070 |
978 |
13.19 |
|
|
|
17 |
A |
986 |
901 |
0.60 |
|
|
|
18 |
A |
959 |
876 |
19.62 |
|
|
|
19 |
A |
943 |
862 |
2.82 |
|
|
|
20 |
A |
654 |
597 |
2.19 |
|
|
|
21 |
A |
429 |
392 |
1.55 |
|
|
|
22 |
A |
316 |
289 |
5.77 |
|
|
|
23 |
A |
299 |
273 |
63.32 |
|
|
|
24 |
A |
88 |
80 |
0.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19286.5 cm
-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 17620.2 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.076 |
|
|
|
2 |
C |
-0.080 |
|
|
|
3 |
C |
-0.170 |
|
|
|
4 |
O |
-0.221 |
|
|
|
5 |
H |
0.069 |
|
|
|
6 |
H |
0.070 |
|
|
|
7 |
H |
0.084 |
|
|
|
8 |
H |
0.083 |
|
|
|
9 |
H |
0.079 |
|
|
|
10 |
H |
0.161 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.319 |
1.149 |
0.578 |
1.325 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.201 |
2.368 |
0.988 |
y |
2.368 |
-22.441 |
-0.936 |
z |
0.988 |
-0.936 |
-23.775 |
|
Traceless |
| x | y | z |
x |
2.907 |
2.368 |
0.988 |
y |
2.368 |
-0.453 |
-0.936 |
z |
0.988 |
-0.936 |
-2.454 |
|
Polar |
3z2-r2 | -4.907 |
x2-y2 | 2.240 |
xy | 2.368 |
xz | 0.988 |
yz | -0.936 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.751 |
0.014 |
0.547 |
y |
0.014 |
2.557 |
-0.363 |
z |
0.547 |
-0.363 |
1.771 |
<r2> (average value of r
2) Å
2
<r2> |
95.036 |
(<r2>)1/2 |
9.749 |