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 | -139.670740 |
Energy at 298.15K | -139.673292 |
HF Energy | -139.235991 |
Nuclear repulsion energy | 53.857824 |
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 | 3089 | 3089 | 0.32 | |||
2 | A1 | 2035 | 2035 | 148.09 | |||
3 | A1 | 1344 | 1344 | 8.39 | |||
4 | A1 | 820 | 820 | 0.04 | |||
5 | E | 3184 | 3184 | 1.27 | |||
5 | E | 3184 | 3184 | 1.27 | |||
6 | E | 1463 | 1463 | 4.93 | |||
6 | E | 1463 | 1463 | 4.93 | |||
7 | E | 923 | 923 | 20.32 | |||
7 | E | 923 | 923 | 20.31 | |||
8 | E | 368 | 368 | 9.41 | |||
8 | E | 368 | 368 | 9.41 |
A | B | C |
---|---|---|
5.21014 | 0.26047 | 0.26047 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.306 |
B2 | 0.000 | 0.000 | 0.246 |
O3 | 0.000 | 0.000 | 1.458 |
H4 | 0.000 | 1.034 | -1.687 |
H5 | 0.896 | -0.517 | -1.687 |
H6 | -0.896 | -0.517 | -1.687 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.5520 | 2.7645 | 1.1024 | 1.1024 | 1.1024 | B2 | 1.5520 | 1.2125 | 2.1923 | 2.1923 | 2.1923 | O3 | 2.7645 | 1.2125 | 3.3111 | 3.3111 | 3.3111 | H4 | 1.1024 | 2.1923 | 3.3111 | 1.7918 | 1.7918 | H5 | 1.1024 | 2.1923 | 3.3111 | 1.7918 | 1.7918 | H6 | 1.1024 | 2.1923 | 3.3111 | 1.7918 | 1.7918 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 110.211 | |
B2 | C1 | H5 | 110.211 | B2 | C1 | H6 | 110.211 | |
H4 | C1 | H5 | 108.721 | H4 | C1 | H6 | 108.721 | |
H5 | C1 | H6 | 108.721 |