Jump to
S1C2
Energy calculated at MP2=FULL/6-31+G**
| hartrees |
Energy at 0K | -114.110143 |
Energy at 298.15K | -114.111564 |
HF Energy | -113.798245 |
Nuclear repulsion energy | 30.627196 |
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 MP2=FULL/6-31+G**
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' |
3796 |
3565 |
110.24 |
|
|
|
2 |
A' |
3023 |
2839 |
125.14 |
|
|
|
3 |
A' |
1532 |
1439 |
32.45 |
|
|
|
4 |
A' |
1354 |
1272 |
100.84 |
|
|
|
5 |
A' |
1225 |
1150 |
131.12 |
|
|
|
6 |
A" |
1137 |
1068 |
132.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6033.2 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 5666.4 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 MP2=FULL/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.010 |
0.747 |
0.000 |
O2 |
0.010 |
-0.573 |
0.000 |
H3 |
-1.071 |
0.972 |
0.000 |
H4 |
0.932 |
-0.875 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
H3 |
H4 |
C1 | | 1.3197 | 1.1042 | 1.8657 |
O2 | 1.3197 | | 1.8853 | 0.9701 | H3 | 1.1042 | 1.8853 | | 2.7245 | H4 | 1.8657 | 0.9701 | 2.7245 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
108.158 |
|
O2 |
C1 |
H3 |
101.750 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/6-31+G**
| hartrees |
Energy at 0K | -114.099587 |
Energy at 298.15K | -114.100995 |
HF Energy | -113.788013 |
Nuclear repulsion energy | 30.533965 |
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 MP2=FULL/6-31+G**
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' |
3671 |
3448 |
21.71 |
|
|
|
2 |
A' |
2912 |
2735 |
202.36 |
|
|
|
3 |
A' |
1492 |
1402 |
56.09 |
|
|
|
4 |
A' |
1352 |
1269 |
109.85 |
|
|
|
5 |
A' |
1233 |
1158 |
38.03 |
|
|
|
6 |
A" |
1044 |
981 |
39.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5852.0 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 5496.2 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.
Geometric Data calculated at MP2=FULL/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.122 |
0.748 |
0.000 |
O2 |
0.122 |
-0.570 |
0.000 |
H3 |
-0.946 |
1.059 |
0.000 |
H4 |
-0.759 |
-0.989 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
H3 |
H4 |
C1 | | 1.3176 | 1.1121 | 1.9473 |
O2 | 1.3176 | | 1.9475 | 0.9756 | H3 | 1.1121 | 1.9475 | | 2.0562 | H4 | 1.9473 | 0.9756 | 2.0562 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
115.433 |
|
O2 |
C1 |
H3 |
106.248 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability