Jump to
S1C2
Energy calculated at B97D3/cc-pVQZ
| hartrees |
Energy at 0K | -151.547049 |
Energy at 298.15K | -151.549331 |
HF Energy | -151.547049 |
Nuclear repulsion energy | 36.554415 |
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 B97D3/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 |
3678 |
3678 |
7.49 |
93.02 |
0.12 |
0.22 |
2 |
A |
1402 |
1402 |
0.65 |
6.84 |
0.41 |
0.59 |
3 |
A |
888 |
888 |
0.83 |
11.74 |
0.21 |
0.35 |
4 |
A |
381 |
381 |
154.54 |
4.35 |
0.74 |
0.85 |
5 |
B |
3677 |
3677 |
34.50 |
31.98 |
0.75 |
0.86 |
6 |
B |
1296 |
1296 |
95.45 |
1.70 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5660.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5660.8 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 B97D3/cc-pVQZ
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.732 |
-0.059 |
O2 |
0.000 |
-0.732 |
-0.059 |
H3 |
0.792 |
0.899 |
0.475 |
H4 |
-0.792 |
-0.899 |
0.475 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
H3 |
H4 |
O1 | | 1.4646 | 0.9697 | 1.8907 |
O2 | 1.4646 | | 1.8907 | 0.9697 | H3 | 0.9697 | 1.8907 | | 2.3969 | H4 | 1.8907 | 0.9697 | 2.3969 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
O2 |
H4 |
99.926 |
|
O2 |
O1 |
H3 |
99.926 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.275 |
|
|
|
2 |
O |
-0.275 |
|
|
|
3 |
H |
0.275 |
|
|
|
4 |
H |
0.275 |
|
|
|
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 |
1.747 |
1.747 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.719 |
2.802 |
0.000 |
y |
2.802 |
-11.287 |
0.000 |
z |
0.000 |
0.000 |
-11.676 |
|
Traceless |
| x | y | z |
x |
1.762 |
2.802 |
0.000 |
y |
2.802 |
-0.589 |
0.000 |
z |
0.000 |
0.000 |
-1.173 |
|
Polar |
3z2-r2 | -2.345 |
x2-y2 | 1.568 |
xy | 2.802 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.844 |
0.259 |
0.000 |
y |
0.259 |
2.574 |
0.000 |
z |
0.000 |
0.000 |
1.596 |
<r2> (average value of r
2) Å
2
<r2> |
18.764 |
(<r2>)1/2 |
4.332 |
Jump to
S1C1
Energy calculated at B97D3/cc-pVQZ
| hartrees |
Energy at 0K | -151.545335 |
Energy at 298.15K | |
HF Energy | -151.545335 |
Nuclear repulsion energy | 36.394910 |
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 B97D3/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 |
Ag |
3719 |
3719 |
0.00 |
|
|
|
2 |
Ag |
1500 |
1500 |
0.00 |
|
|
|
3 |
Ag |
892 |
892 |
0.00 |
|
|
|
4 |
Au |
289i |
289i |
243.88 |
|
|
|
5 |
Bu |
3726 |
3726 |
73.78 |
|
|
|
6 |
Bu |
1218 |
1218 |
127.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5382.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5382.6 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 B97D3/cc-pVQZ
Point Group is C2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.738 |
0.000 |
O2 |
0.000 |
-0.738 |
0.000 |
H3 |
0.958 |
0.876 |
0.000 |
H4 |
-0.958 |
-0.876 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
H3 |
H4 |
O1 | | 1.4768 | 0.9680 | 1.8771 |
O2 | 1.4768 | | 1.8771 | 0.9680 | H3 | 0.9680 | 1.8771 | | 2.5962 | H4 | 1.8771 | 0.9680 | 2.5962 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
O2 |
H4 |
98.157 |
|
O2 |
O1 |
H3 |
98.157 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.276 |
|
|
|
2 |
O |
-0.276 |
|
|
|
3 |
H |
0.276 |
|
|
|
4 |
H |
0.276 |
|
|
|
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 |
-8.215 |
3.336 |
0.000 |
y |
3.336 |
-11.418 |
0.000 |
z |
0.000 |
0.000 |
-12.880 |
|
Traceless |
| x | y | z |
x |
3.934 |
3.336 |
0.000 |
y |
3.336 |
-0.870 |
0.000 |
z |
0.000 |
0.000 |
-3.064 |
|
Polar |
3z2-r2 | -6.127 |
x2-y2 | 3.203 |
xy | 3.336 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.034 |
0.269 |
0.000 |
y |
0.269 |
2.546 |
0.000 |
z |
0.000 |
0.000 |
1.392 |
<r2> (average value of r
2) Å
2
<r2> |
18.862 |
(<r2>)1/2 |
4.343 |