Vibrational Frequencies calculated at HF/aug-cc-pVDZ
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' |
3304 |
3009 |
40.66 |
|
|
|
2 |
A' |
3230 |
2941 |
62.12 |
|
|
|
3 |
A' |
1639 |
1492 |
0.16 |
|
|
|
4 |
A' |
1485 |
1353 |
0.53 |
|
|
|
5 |
A' |
1344 |
1224 |
4.80 |
|
|
|
6 |
A' |
1189 |
1083 |
38.98 |
|
|
|
7 |
A' |
1074 |
978 |
35.14 |
|
|
|
8 |
A' |
1033 |
940 |
13.10 |
|
|
|
9 |
A' |
927 |
845 |
0.51 |
|
|
|
10 |
A' |
811 |
739 |
2.89 |
|
|
|
11 |
A' |
433 |
394 |
4.26 |
|
|
|
12 |
A" |
3283 |
2990 |
1.53 |
|
|
|
13 |
A" |
3215 |
2927 |
29.07 |
|
|
|
14 |
A" |
1618 |
1473 |
0.44 |
|
|
|
15 |
A" |
1466 |
1335 |
1.47 |
|
|
|
16 |
A" |
1339 |
1219 |
0.09 |
|
|
|
17 |
A" |
1258 |
1146 |
0.56 |
|
|
|
18 |
A" |
1175 |
1070 |
9.78 |
|
|
|
19 |
A" |
1035 |
942 |
10.59 |
|
|
|
20 |
A" |
817 |
744 |
10.30 |
|
|
|
21 |
A" |
134 |
122 |
2.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15904.1 cm
-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 14482.3 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-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.178 |
|
|
|
2 |
O |
-0.493 |
|
|
|
3 |
O |
-0.493 |
|
|
|
4 |
C |
0.918 |
|
|
|
5 |
C |
0.918 |
|
|
|
6 |
H |
-0.162 |
|
|
|
7 |
H |
-0.162 |
|
|
|
8 |
H |
-0.173 |
|
|
|
9 |
H |
-0.173 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.274 |
3.665 |
0.000 |
3.675 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.258 |
0.567 |
0.000 |
y |
0.567 |
-28.016 |
0.000 |
z |
0.000 |
0.000 |
-29.688 |
|
Traceless |
| x | y | z |
x |
0.594 |
0.567 |
0.000 |
y |
0.567 |
0.956 |
0.000 |
z |
0.000 |
0.000 |
-1.551 |
|
Polar |
3z2-r2 | -3.101 |
x2-y2 | -0.241 |
xy | 0.567 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.520 |
0.310 |
0.000 |
y |
0.310 |
5.373 |
0.000 |
z |
0.000 |
0.000 |
5.665 |
<r2> (average value of r
2) Å
2
<r2> |
84.347 |
(<r2>)1/2 |
9.184 |