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 | -139.860665 |
Energy at 298.15K | -139.862950 |
HF Energy | -139.203216 |
Nuclear repulsion energy | 56.526824 |
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 | 2487 | 2401 | ||||
2 | A1 | 2216 | 2139 | ||||
3 | A1 | 1109 | 1071 | ||||
4 | A1 | 713 | 688 | ||||
5 | E | 2570 | 2482 | ||||
5 | E | 2569 | 2480 | ||||
6 | E | 1151 | 1111 | ||||
6 | E | 1149 | 1110 | ||||
7 | E | 841 | 812 | ||||
7 | E | 839 | 810 | ||||
8 | E | 314 | 303 | ||||
8 | E | 311 | 300 |
A | B | C |
---|---|---|
4.09352 | 0.28957 | 0.28957 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.352 |
C2 | 0.000 | 0.000 | 0.190 |
O3 | 0.000 | 0.000 | 1.317 |
H4 | 0.000 | 1.167 | -1.640 |
H5 | 1.011 | -0.584 | -1.640 |
H6 | -1.011 | -0.584 | -1.640 |
B1 | C2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.5422 | 2.6695 | 1.2020 | 1.2020 | 1.2020 | C2 | 1.5422 | 1.1273 | 2.1704 | 2.1704 | 2.1704 | O3 | 2.6695 | 1.1273 | 3.1792 | 3.1792 | 3.1792 | H4 | 1.2020 | 2.1704 | 3.1792 | 2.0214 | 2.0214 | H5 | 1.2020 | 2.1704 | 3.1792 | 2.0214 | 2.0214 | H6 | 1.2020 | 2.1704 | 3.1792 | 2.0214 | 2.0214 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | C2 | O3 | 180.000 | C2 | B1 | H4 | 103.849 | |
C2 | B1 | H5 | 103.849 | C2 | B1 | H6 | 103.849 | |
H4 | B1 | H5 | 114.460 | H4 | B1 | H6 | 114.460 | |
H5 | B1 | H6 | 114.460 |