Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 2A |
hartrees | |
---|---|
Energy at 0K | -112.993974 |
Energy at 298.15K | -112.996608 |
HF Energy | -112.912439 |
Nuclear repulsion energy | 34.324400 |
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 | 3901 | 3901 | ||||
2 | A | 3589 | 3589 | ||||
3 | A | 3402 | 3402 | ||||
4 | A | 1671 | 1671 | ||||
5 | A | 1594 | 1594 | ||||
6 | A | 1295 | 1295 | ||||
7 | A | 1148 | 1148 | ||||
8 | A | 913 | 913 | ||||
9 | A | 518 | 518 |
A | B | C |
---|---|---|
5.91881 | 0.94831 | 0.83477 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.699 | 0.029 | -0.098 |
O2 | 0.693 | -0.132 | 0.034 |
H3 | -1.245 | -0.897 | 0.142 |
H4 | -1.151 | 0.966 | 0.274 |
H5 | 1.043 | 0.811 | -0.104 |
C1 | O2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.4082 | 1.1010 | 1.1047 | 1.9100 | O2 | 1.4082 | 2.0866 | 2.1596 | 1.0146 | H3 | 1.1010 | 2.0866 | 1.8703 | 2.8657 | H4 | 1.1047 | 2.1596 | 1.8703 | 2.2320 | H5 | 1.9100 | 1.0146 | 2.8657 | 2.2320 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H5 | 102.858 | O2 | C1 | H3 | 111.942 | |
O2 | C1 | H4 | 117.996 | H3 | C1 | H4 | 115.974 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.010 | |||
2 | O | -0.263 | |||
3 | H | 0.052 | |||
4 | H | 0.041 | |||
5 | H | 0.180 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 20.457 |
---|---|
(<r2>)1/2 | 4.523 |