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 | -139.573604 |
Energy at 298.15K | -139.575850 |
HF Energy | -139.137877 |
Nuclear repulsion energy | 55.863392 |
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 | 2504 | 2504 | ||||
2 | A1 | 2193 | 2193 | ||||
3 | A1 | 1122 | 1122 | ||||
4 | A1 | 701 | 701 | ||||
5 | E | 2586 | 2586 | ||||
5 | E | 2586 | 2586 | ||||
6 | E | 1145 | 1145 | ||||
6 | E | 1145 | 1145 | ||||
7 | E | 850 | 850 | ||||
7 | E | 850 | 850 | ||||
8 | E | 305 | 305 | ||||
8 | E | 305 | 305 |
A | B | C |
---|---|---|
4.04089 | 0.28307 | 0.28307 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.366 |
C2 | 0.000 | 0.000 | 0.189 |
O3 | 0.000 | 0.000 | 1.334 |
H4 | 0.000 | 1.175 | -1.660 |
H5 | 1.017 | -0.587 | -1.660 |
H6 | -1.017 | -0.587 | -1.660 |
B1 | C2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.5550 | 2.7000 | 1.2108 | 1.2108 | 1.2108 | C2 | 1.5550 | 1.1451 | 2.1904 | 2.1904 | 2.1904 | O3 | 2.7000 | 1.1451 | 3.2161 | 3.2161 | 3.2161 | H4 | 1.2108 | 2.1904 | 3.2161 | 2.0345 | 2.0345 | H5 | 1.2108 | 2.1904 | 3.2161 | 2.0345 | 2.0345 | H6 | 1.2108 | 2.1904 | 3.2161 | 2.0345 | 2.0345 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | C2 | O3 | 180.000 | C2 | B1 | H4 | 104.044 | |
C2 | B1 | H5 | 104.044 | C2 | B1 | H6 | 104.044 | |
H4 | B1 | H5 | 114.310 | H4 | B1 | H6 | 114.310 | |
H5 | B1 | H6 | 114.310 |