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 | -139.701344 |
Energy at 298.15K | -139.703632 |
HF Energy | -139.194178 |
Nuclear repulsion energy | 56.570458 |
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 | 2510 | 2371 | 4.72 | |||
2 | A1 | 2337 | 2208 | 410.50 | |||
3 | A1 | 1126 | 1064 | 22.86 | |||
4 | A1 | 689 | 651 | 29.36 | |||
5 | E | 2593 | 2450 | 58.17 | |||
5 | E | 2593 | 2450 | 58.17 | |||
6 | E | 1163 | 1099 | 0.18 | |||
6 | E | 1163 | 1099 | 0.18 | |||
7 | E | 854 | 806 | 1.63 | |||
7 | E | 854 | 806 | 1.63 | |||
8 | E | 311 | 294 | 9.91 | |||
8 | E | 311 | 294 | 9.91 |
A | B | C |
---|---|---|
4.08790 | 0.28863 | 0.28863 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.357 |
C2 | 0.000 | 0.000 | 0.197 |
O3 | 0.000 | 0.000 | 1.317 |
H4 | 0.000 | 1.168 | -1.643 |
H5 | 1.011 | -0.584 | -1.643 |
H6 | -1.011 | -0.584 | -1.643 |
B1 | C2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.5547 | 2.6740 | 1.2022 | 1.2022 | 1.2022 | C2 | 1.5547 | 1.1193 | 2.1793 | 2.1793 | 2.1793 | O3 | 2.6740 | 1.1193 | 3.1814 | 3.1814 | 3.1814 | H4 | 1.2022 | 2.1793 | 3.1814 | 2.0228 | 2.0228 | H5 | 1.2022 | 2.1793 | 3.1814 | 2.0228 | 2.0228 | H6 | 1.2022 | 2.1793 | 3.1814 | 2.0228 | 2.0228 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | C2 | O3 | 180.000 | C2 | B1 | H4 | 103.725 | |
C2 | B1 | H5 | 103.725 | C2 | B1 | H6 | 103.725 | |
H4 | B1 | H5 | 114.555 | H4 | B1 | H6 | 114.555 | |
H5 | B1 | H6 | 114.555 |