Jump to
S1C2
Energy calculated at MP2=FULL/6-31G**
| hartrees |
Energy at 0K | -114.096893 |
Energy at 298.15K | -114.098316 |
HF Energy | -113.790282 |
Nuclear repulsion energy | 30.620999 |
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/6-31G**
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' |
3799 |
3550 |
75.14 |
|
|
|
2 |
A' |
2971 |
2776 |
161.96 |
|
|
|
3 |
A' |
1547 |
1445 |
25.39 |
|
|
|
4 |
A' |
1374 |
1284 |
69.98 |
|
|
|
5 |
A' |
1227 |
1146 |
136.39 |
|
|
|
6 |
A" |
1144 |
1069 |
124.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6030.4 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 5634.8 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 MP2=FULL/6-31G**
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 |
-1.078 |
0.964 |
0.000 |
H4 |
0.936 |
-0.860 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
H3 |
H4 |
C1 | | 1.3202 | 1.1098 | 1.8545 |
O2 | 1.3202 | | 1.8839 | 0.9695 | H3 | 1.1098 | 1.8839 | | 2.7177 | H4 | 1.8545 | 0.9695 | 2.7177 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
107.181 |
|
O2 |
C1 |
H3 |
101.304 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/6-31G**
| hartrees |
Energy at 0K | -114.088224 |
Energy at 298.15K | -114.089638 |
HF Energy | -113.781750 |
Nuclear repulsion energy | 30.574356 |
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/6-31G**
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' |
3685 |
3443 |
13.95 |
|
|
|
2 |
A' |
2870 |
2682 |
229.16 |
|
|
|
3 |
A' |
1515 |
1415 |
44.01 |
|
|
|
4 |
A' |
1381 |
1290 |
83.52 |
|
|
|
5 |
A' |
1260 |
1178 |
41.41 |
|
|
|
6 |
A" |
1062 |
992 |
42.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5886.3 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 5500.2 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/6-31G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.122 |
0.746 |
0.000 |
O2 |
0.122 |
-0.569 |
0.000 |
H3 |
-0.951 |
1.058 |
0.000 |
H4 |
-0.760 |
-0.983 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
H3 |
H4 |
C1 | | 1.3147 | 1.1171 | 1.9405 |
O2 | 1.3147 | | 1.9486 | 0.9742 | H3 | 1.1171 | 1.9486 | | 2.0494 | H4 | 1.9405 | 0.9742 | 2.0494 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
115.133 |
|
O2 |
C1 |
H3 |
106.217 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability