Jump to
S1C2
Energy calculated at CCD/6-31G*
| hartrees |
Energy at 0K | -114.087827 |
Energy at 298.15K | -114.089247 |
HF Energy | -113.782131 |
Nuclear repulsion energy | 30.547696 |
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 CCD/6-31G*
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' |
3702 |
3504 |
58.26 |
|
|
|
2 |
A' |
2879 |
2725 |
161.26 |
|
|
|
3 |
A' |
1553 |
1470 |
38.83 |
|
|
|
4 |
A' |
1377 |
1303 |
93.53 |
|
|
|
5 |
A' |
1251 |
1184 |
131.47 |
|
|
|
6 |
A" |
1116 |
1056 |
129.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5938.5 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 5620.8 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 CCD/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.011 |
0.747 |
0.000 |
O2 |
0.011 |
-0.573 |
0.000 |
H3 |
-1.087 |
0.970 |
0.000 |
H4 |
0.939 |
-0.872 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
H3 |
H4 |
C1 | | 1.3200 | 1.1200 | 1.8664 |
O2 | 1.3200 | | 1.8933 | 0.9757 | H3 | 1.1200 | 1.8933 | | 2.7382 | H4 | 1.8664 | 0.9757 | 2.7382 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
107.847 |
|
O2 |
C1 |
H3 |
101.469 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCD/6-31G*
| hartrees |
Energy at 0K | -114.079188 |
Energy at 298.15K | -114.080597 |
HF Energy | -113.773189 |
Nuclear repulsion energy | 30.479563 |
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 CCD/6-31G*
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' |
3594 |
3402 |
12.54 |
|
|
|
2 |
A' |
2776 |
2628 |
227.80 |
|
|
|
3 |
A' |
1512 |
1432 |
44.84 |
|
|
|
4 |
A' |
1378 |
1304 |
116.48 |
|
|
|
5 |
A' |
1287 |
1219 |
37.77 |
|
|
|
6 |
A" |
1030 |
975 |
47.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5789.1 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 5479.4 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 CCD/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.123 |
0.747 |
0.000 |
O2 |
0.123 |
-0.569 |
0.000 |
H3 |
-0.959 |
1.065 |
0.000 |
H4 |
-0.762 |
-0.991 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
H3 |
H4 |
C1 | | 1.3160 | 1.1278 | 1.9504 |
O2 | 1.3160 | | 1.9601 | 0.9802 | H3 | 1.1278 | 1.9601 | | 2.0661 | H4 | 1.9504 | 0.9802 | 2.0661 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
115.516 |
|
O2 |
C1 |
H3 |
106.404 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability