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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -114.463310 |
Energy at 298.15K | -114.464757 |
HF Energy | -114.333356 |
Nuclear repulsion energy | 31.333675 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 2923 | 2804 | 68.33 | 180.81 | 0.14 | 0.24 |
2 | A1 | 1797 | 1724 | 87.08 | 4.08 | 0.51 | 0.68 |
3 | A1 | 1547 | 1484 | 10.46 | 12.65 | 0.51 | 0.67 |
4 | B1 | 1209 | 1160 | 3.48 | 0.95 | 0.75 | 0.86 |
5 | B2 | 2983 | 2862 | 133.69 | 95.91 | 0.75 | 0.86 |
6 | B2 | 1276 | 1224 | 11.84 | 3.65 | 0.75 | 0.86 |
A | B | C |
---|---|---|
9.57321 | 1.29820 | 1.14317 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.675 |
C2 | 0.000 | 0.000 | -0.529 |
H3 | 0.000 | 0.935 | -1.114 |
H4 | 0.000 | -0.935 | -1.114 |
O1 | C2 | H3 | H4 | |
---|---|---|---|---|
O1 | 1.2038 | 2.0189 | 2.0189 | C2 | 1.2038 | 1.1030 | 1.1030 | H3 | 2.0189 | 1.1030 | 1.8694 | H4 | 2.0189 | 1.1030 | 1.8694 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | H3 | 122.071 | O1 | C2 | H4 | 122.071 | |
H3 | C2 | H4 | 115.858 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.237 | |||
2 | C | 0.139 | |||
3 | H | 0.049 | |||
4 | H | 0.049 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -2.290 | 2.290 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 1.465 | 0.000 | 0.000 |
y | 0.000 | 2.333 | 0.000 |
z | 0.000 | 0.000 | 3.010 |
<r2> | 16.934 |
---|---|
(<r2>)1/2 | 4.115 |