Vibrational Frequencies calculated at HF/aug-cc-pVQZ
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' |
3281 |
2980 |
40.17 |
|
|
|
2 |
A' |
3212 |
2918 |
64.43 |
|
|
|
3 |
A' |
1657 |
1506 |
0.23 |
|
|
|
4 |
A' |
1497 |
1360 |
0.47 |
|
|
|
5 |
A' |
1357 |
1233 |
4.88 |
|
|
|
6 |
A' |
1204 |
1094 |
39.31 |
|
|
|
7 |
A' |
1083 |
984 |
42.70 |
|
|
|
8 |
A' |
1028 |
934 |
8.77 |
|
|
|
9 |
A' |
931 |
846 |
0.42 |
|
|
|
10 |
A' |
815 |
740 |
2.90 |
|
|
|
11 |
A' |
429 |
390 |
4.18 |
|
|
|
12 |
A" |
3260 |
2962 |
2.51 |
|
|
|
13 |
A" |
3197 |
2904 |
28.09 |
|
|
|
14 |
A" |
1640 |
1490 |
0.48 |
|
|
|
15 |
A" |
1491 |
1354 |
1.15 |
|
|
|
16 |
A" |
1353 |
1230 |
0.16 |
|
|
|
17 |
A" |
1275 |
1158 |
0.60 |
|
|
|
18 |
A" |
1192 |
1083 |
11.37 |
|
|
|
19 |
A" |
1053 |
956 |
9.60 |
|
|
|
20 |
A" |
822 |
746 |
10.29 |
|
|
|
21 |
A" |
131 |
119 |
2.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15952.9 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 14493.2 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 HF/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.117 |
|
|
|
2 |
O |
-0.419 |
|
|
|
3 |
O |
-0.419 |
|
|
|
4 |
C |
-0.182 |
|
|
|
5 |
C |
-0.182 |
|
|
|
6 |
H |
0.363 |
|
|
|
7 |
H |
0.363 |
|
|
|
8 |
H |
0.297 |
|
|
|
9 |
H |
0.297 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.262 |
3.601 |
0.000 |
3.611 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.056 |
0.488 |
0.000 |
y |
0.488 |
-27.822 |
0.000 |
z |
0.000 |
0.000 |
-29.640 |
|
Traceless |
| x | y | z |
x |
0.675 |
0.488 |
0.000 |
y |
0.488 |
1.026 |
0.000 |
z |
0.000 |
0.000 |
-1.701 |
|
Polar |
3z2-r2 | -3.402 |
x2-y2 | -0.234 |
xy | 0.488 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.511 |
0.298 |
0.000 |
y |
0.298 |
5.339 |
0.000 |
z |
0.000 |
0.000 |
5.642 |
<r2> (average value of r
2) Å
2
<r2> |
83.864 |
(<r2>)1/2 |
9.158 |