Jump to
S1C2
Energy calculated at B3PW91/6-311G**
| hartrees |
Energy at 0K | -151.532092 |
Energy at 298.15K | -151.534379 |
HF Energy | -151.532092 |
Nuclear repulsion energy | 37.065630 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3PW91/6-311G**
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 |
3813 |
3672 |
12.40 |
72.76 |
0.19 |
0.32 |
2 |
A |
1467 |
1413 |
0.01 |
8.72 |
0.68 |
0.81 |
3 |
A |
972 |
936 |
1.38 |
13.76 |
0.26 |
0.41 |
4 |
A |
364 |
351 |
210.16 |
5.75 |
0.75 |
0.86 |
5 |
B |
3812 |
3671 |
53.62 |
32.46 |
0.75 |
0.86 |
6 |
B |
1319 |
1271 |
99.90 |
2.44 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5873.4 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 5656.7 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.
Geometric Data calculated at B3PW91/6-311G**
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.719 |
-0.054 |
O2 |
0.000 |
-0.719 |
-0.054 |
H3 |
0.815 |
0.893 |
0.431 |
H4 |
-0.815 |
-0.893 |
0.431 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
H3 |
H4 |
O1 | | 1.4387 | 0.9642 | 1.8710 |
O2 | 1.4387 | | 1.8710 | 0.9642 | H3 | 0.9642 | 1.8710 | | 2.4185 | H4 | 1.8710 | 0.9642 | 2.4185 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
O2 |
H4 |
100.405 |
|
O2 |
O1 |
H3 |
100.405 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.277 |
|
|
|
2 |
O |
-0.277 |
|
|
|
3 |
H |
0.277 |
|
|
|
4 |
H |
0.277 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.798 |
1.798 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.226 |
3.073 |
0.000 |
y |
3.073 |
-11.207 |
0.000 |
z |
0.000 |
0.000 |
-11.615 |
|
Traceless |
| x | y | z |
x |
2.185 |
3.073 |
0.000 |
y |
3.073 |
-0.787 |
0.000 |
z |
0.000 |
0.000 |
-1.398 |
|
Polar |
3z2-r2 | -2.796 |
x2-y2 | 1.981 |
xy | 3.073 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.426 |
0.314 |
0.000 |
y |
0.314 |
2.065 |
0.000 |
z |
0.000 |
0.000 |
1.024 |
<r2> (average value of r
2) Å
2
<r2> |
18.294 |
(<r2>)1/2 |
4.277 |
Jump to
S1C1
Energy calculated at B3PW91/6-311G**
| hartrees |
Energy at 0K | -151.530883 |
Energy at 298.15K | |
HF Energy | -151.530883 |
Nuclear repulsion energy | 36.923287 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3PW91/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
3845 |
3704 |
0.00 |
|
|
|
2 |
Ag |
1547 |
1490 |
0.00 |
|
|
|
3 |
Ag |
973 |
937 |
0.00 |
|
|
|
4 |
Au |
274i |
264i |
315.12 |
|
|
|
5 |
Bu |
3851 |
3709 |
99.69 |
|
|
|
6 |
Bu |
1248 |
1202 |
133.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5595.4 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 5388.9 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.
Geometric Data calculated at B3PW91/6-311G**
Point Group is C2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.724 |
0.000 |
O2 |
0.000 |
-0.724 |
0.000 |
H3 |
0.951 |
0.874 |
0.000 |
H4 |
-0.951 |
-0.874 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
H3 |
H4 |
O1 | | 1.4489 | 0.9630 | 1.8600 |
O2 | 1.4489 | | 1.8600 | 0.9630 | H3 | 0.9630 | 1.8600 | | 2.5835 | H4 | 1.8600 | 0.9630 | 2.5835 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
O2 |
H4 |
98.928 |
|
O2 |
O1 |
H3 |
98.928 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.281 |
|
|
|
2 |
O |
-0.281 |
|
|
|
3 |
H |
0.281 |
|
|
|
4 |
H |
0.281 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-7.964 |
3.560 |
0.000 |
y |
3.560 |
-11.325 |
0.000 |
z |
0.000 |
0.000 |
-12.607 |
|
Traceless |
| x | y | z |
x |
4.002 |
3.560 |
0.000 |
y |
3.560 |
-1.039 |
0.000 |
z |
0.000 |
0.000 |
-2.963 |
|
Polar |
3z2-r2 | -5.926 |
x2-y2 | 3.361 |
xy | 3.560 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.624 |
0.330 |
0.000 |
y |
0.330 |
2.073 |
0.000 |
z |
0.000 |
0.000 |
0.808 |
<r2> (average value of r
2) Å
2
<r2> |
18.375 |
(<r2>)1/2 |
4.287 |