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 | -139.740759 |
Energy at 298.15K | -139.743292 |
HF Energy | -139.274300 |
Nuclear repulsion energy | 54.029682 |
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 | 3068 | 2953 | ||||
2 | A1 | 2006 | 1931 | ||||
3 | A1 | 1358 | 1307 | ||||
4 | A1 | 816 | 785 | ||||
5 | E | 3154 | 3036 | ||||
5 | E | 3154 | 3036 | ||||
6 | E | 1476 | 1420 | ||||
6 | E | 1476 | 1420 | ||||
7 | E | 928 | 894 | ||||
7 | E | 928 | 893 | ||||
8 | E | 357 | 344 | ||||
8 | E | 357 | 344 |
A | B | C |
---|---|---|
5.30958 | 0.26191 | 0.26191 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.302 |
B2 | 0.000 | 0.000 | 0.241 |
O3 | 0.000 | 0.000 | 1.456 |
H4 | 0.000 | 1.025 | -1.679 |
H5 | 0.887 | -0.512 | -1.679 |
H6 | -0.887 | -0.512 | -1.679 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.5434 | 2.7584 | 1.0919 | 1.0919 | 1.0919 | B2 | 1.5434 | 1.2150 | 2.1767 | 2.1767 | 2.1767 | O3 | 2.7584 | 1.2150 | 3.2986 | 3.2986 | 3.2986 | H4 | 1.0919 | 2.1767 | 3.2986 | 1.7749 | 1.7749 | H5 | 1.0919 | 2.1767 | 3.2986 | 1.7749 | 1.7749 | H6 | 1.0919 | 2.1767 | 3.2986 | 1.7749 | 1.7749 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 110.198 | |
B2 | C1 | H5 | 110.198 | B2 | C1 | H6 | 110.198 | |
H4 | C1 | H5 | 108.735 | H4 | C1 | H6 | 108.735 | |
H5 | C1 | H6 | 108.735 |