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 | -139.741756 |
Energy at 298.15K | -139.743999 |
HF Energy | -139.193401 |
Nuclear repulsion energy | 56.162550 |
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 | 2469 | 2387 | ||||
2 | A1 | 2173 | 2101 | ||||
3 | A1 | 1102 | 1066 | ||||
4 | A1 | 690 | 667 | ||||
5 | E | 2550 | 2466 | ||||
5 | E | 2550 | 2465 | ||||
6 | E | 1140 | 1102 | ||||
6 | E | 1139 | 1101 | ||||
7 | E | 833 | 805 | ||||
7 | E | 833 | 805 | ||||
8 | E | 301 | 291 | ||||
8 | E | 301 | 291 |
A | B | C |
---|---|---|
4.05825 | 0.28548 | 0.28548 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.363 |
C2 | 0.000 | 0.000 | 0.192 |
O3 | 0.000 | 0.000 | 1.327 |
H4 | 0.000 | 1.172 | -1.649 |
H5 | 1.015 | -0.586 | -1.649 |
H6 | -1.015 | -0.586 | -1.649 |
B1 | C2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.5551 | 2.6897 | 1.2065 | 1.2065 | 1.2065 | C2 | 1.5551 | 1.1346 | 2.1826 | 2.1826 | 2.1826 | O3 | 2.6897 | 1.1346 | 3.1983 | 3.1983 | 3.1983 | H4 | 1.2065 | 2.1826 | 3.1983 | 2.0302 | 2.0302 | H5 | 1.2065 | 2.1826 | 3.1983 | 2.0302 | 2.0302 | H6 | 1.2065 | 2.1826 | 3.1983 | 2.0302 | 2.0302 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | C2 | O3 | 180.000 | C2 | B1 | H4 | 103.714 | |
C2 | B1 | H5 | 103.714 | C2 | B1 | H6 | 103.714 | |
H4 | B1 | H5 | 114.563 | H4 | B1 | H6 | 114.563 | |
H5 | B1 | H6 | 114.563 |