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 | -139.539149 |
Energy at 298.15K | -139.541404 |
HF Energy | -139.139745 |
Nuclear repulsion energy | 55.989569 |
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 | 2525 | 2390 | 6.06 | |||
2 | A1 | 2291 | 2168 | 332.50 | |||
3 | A1 | 1138 | 1077 | 14.88 | |||
4 | A1 | 677 | 641 | 25.59 | |||
5 | E | 2610 | 2471 | 50.56 | |||
5 | E | 2610 | 2471 | 50.56 | |||
6 | E | 1160 | 1098 | 0.02 | |||
6 | E | 1160 | 1098 | 0.02 | |||
7 | E | 866 | 819 | 0.90 | |||
7 | E | 866 | 819 | 0.90 | |||
8 | E | 307 | 291 | 14.25 | |||
8 | E | 307 | 291 | 14.25 |
A | B | C |
---|---|---|
4.04409 | 0.28304 | 0.28304 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.369 |
C2 | 0.000 | 0.000 | 0.196 |
O3 | 0.000 | 0.000 | 1.331 |
H4 | 0.000 | 1.174 | -1.659 |
H5 | 1.017 | -0.587 | -1.659 |
H6 | -1.017 | -0.587 | -1.659 |
B1 | C2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.5654 | 2.7006 | 1.2094 | 1.2094 | 1.2094 | C2 | 1.5654 | 1.1352 | 2.1955 | 2.1955 | 2.1955 | O3 | 2.7006 | 1.1352 | 3.2126 | 3.2126 | 3.2126 | H4 | 1.2094 | 2.1955 | 3.2126 | 2.0337 | 2.0337 | H5 | 1.2094 | 2.1955 | 3.2126 | 2.0337 | 2.0337 | H6 | 1.2094 | 2.1955 | 3.2126 | 2.0337 | 2.0337 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | C2 | O3 | 180.000 | C2 | B1 | H4 | 103.861 | |
C2 | B1 | H5 | 103.861 | C2 | B1 | H6 | 103.861 | |
H4 | B1 | H5 | 114.451 | H4 | B1 | H6 | 114.451 | |
H5 | B1 | H6 | 114.451 |