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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -139.599290 |
Energy at 298.15K | -139.601510 |
HF Energy | -139.151748 |
Nuclear repulsion energy | 55.539806 |
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 | 2481 | 2428 | ||||
2 | A1 | 2193 | 2147 | ||||
3 | A1 | 1102 | 1079 | ||||
4 | A1 | 662 | 648 | ||||
5 | E | 2566 | 2512 | ||||
5 | E | 2566 | 2511 | ||||
6 | E | 1137 | 1113 | ||||
6 | E | 1137 | 1113 | ||||
7 | E | 837 | 819 | ||||
7 | E | 837 | 819 | ||||
8 | E | 298 | 292 | ||||
8 | E | 298 | 292 |
A | B | C |
---|---|---|
3.95030 | 0.27810 | 0.27810 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.385 |
C2 | 0.000 | 0.000 | 0.200 |
O3 | 0.000 | 0.000 | 1.341 |
H4 | 0.000 | 1.188 | -1.670 |
H5 | 1.029 | -0.594 | -1.670 |
H6 | -1.029 | -0.594 | -1.670 |
B1 | C2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.5849 | 2.7257 | 1.2218 | 1.2218 | 1.2218 | C2 | 1.5849 | 1.1408 | 2.2156 | 2.2156 | 2.2156 | O3 | 2.7257 | 1.1408 | 3.2369 | 3.2369 | 3.2369 | H4 | 1.2218 | 2.2156 | 3.2369 | 2.0577 | 2.0577 | H5 | 1.2218 | 2.2156 | 3.2369 | 2.0577 | 2.0577 | H6 | 1.2218 | 2.2156 | 3.2369 | 2.0577 | 2.0577 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | C2 | O3 | 180.000 | C2 | B1 | H4 | 103.502 | |
C2 | B1 | H5 | 103.502 | C2 | B1 | H6 | 103.502 | |
H4 | B1 | H5 | 114.723 | H4 | B1 | H6 | 114.723 | |
H5 | B1 | H6 | 114.723 |