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 | -139.621842 |
Energy at 298.15K | -139.624050 |
HF Energy | -139.156455 |
Nuclear repulsion energy | 55.519167 |
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 | 2459 | 2367 | ||||
2 | A1 | 2152 | 2071 | ||||
3 | A1 | 1096 | 1055 | ||||
4 | A1 | 658 | 633 | ||||
5 | E | 2537 | 2442 | ||||
5 | E | 2537 | 2442 | ||||
6 | E | 1130 | 1088 | ||||
6 | E | 1130 | 1088 | ||||
7 | E | 831 | 800 | ||||
7 | E | 831 | 800 | ||||
8 | E | 295 | 284 | ||||
8 | E | 295 | 284 |
A | B | C |
---|---|---|
3.96014 | 0.27821 | 0.27821 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.384 |
C2 | 0.000 | 0.000 | 0.198 |
O3 | 0.000 | 0.000 | 1.342 |
H4 | 0.000 | 1.187 | -1.669 |
H5 | 1.028 | -0.593 | -1.669 |
H6 | -1.028 | -0.593 | -1.669 |
B1 | C2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.5816 | 2.7255 | 1.2203 | 1.2203 | 1.2203 | C2 | 1.5816 | 1.1439 | 2.2119 | 2.2119 | 2.2119 | O3 | 2.7255 | 1.1439 | 3.2359 | 3.2359 | 3.2359 | H4 | 1.2203 | 2.2119 | 3.2359 | 2.0552 | 2.0552 | H5 | 1.2203 | 2.2119 | 3.2359 | 2.0552 | 2.0552 | H6 | 1.2203 | 2.2119 | 3.2359 | 2.0552 | 2.0552 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | C2 | O3 | 180.000 | C2 | B1 | H4 | 103.508 | |
C2 | B1 | H5 | 103.508 | C2 | B1 | H6 | 103.508 | |
H4 | B1 | H5 | 114.719 | H4 | B1 | H6 | 114.719 | |
H5 | B1 | H6 | 114.719 |