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 | -139.545612 |
Energy at 298.15K | -139.547891 |
HF Energy | -139.139982 |
Nuclear repulsion energy | 56.243056 |
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 | 2546 | 2389 | 4.50 | |||
2 | A1 | 2339 | 2195 | 409.15 | |||
3 | A1 | 1142 | 1072 | 10.37 | |||
4 | A1 | 700 | 657 | 29.90 | |||
5 | E | 2633 | 2470 | 45.75 | |||
5 | E | 2633 | 2470 | 45.75 | |||
6 | E | 1164 | 1092 | 0.07 | |||
6 | E | 1164 | 1092 | 0.07 | |||
7 | E | 866 | 812 | 1.55 | |||
7 | E | 866 | 812 | 1.55 | |||
8 | E | 312 | 293 | 13.71 | |||
8 | E | 312 | 293 | 13.71 |
A | B | C |
---|---|---|
4.06494 | 0.28609 | 0.28609 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.361 |
C2 | 0.000 | 0.000 | 0.194 |
O3 | 0.000 | 0.000 | 1.325 |
H4 | 0.000 | 1.171 | -1.652 |
H5 | 1.014 | -0.586 | -1.652 |
H6 | -1.014 | -0.586 | -1.652 |
B1 | C2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.5544 | 2.6854 | 1.2067 | 1.2067 | 1.2067 | C2 | 1.5544 | 1.1310 | 2.1855 | 2.1855 | 2.1855 | O3 | 2.6854 | 1.1310 | 3.1984 | 3.1984 | 3.1984 | H4 | 1.2067 | 2.1855 | 3.1984 | 2.0285 | 2.0285 | H5 | 1.2067 | 2.1855 | 3.1984 | 2.0285 | 2.0285 | H6 | 1.2067 | 2.1855 | 3.1984 | 2.0285 | 2.0285 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | C2 | O3 | 180.000 | C2 | B1 | H4 | 103.946 | |
C2 | B1 | H5 | 103.946 | C2 | B1 | H6 | 103.946 | |
H4 | B1 | H5 | 114.385 | H4 | B1 | H6 | 114.385 | |
H5 | B1 | H6 | 114.385 |