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 | -139.702385 |
Energy at 298.15K | -139.704912 |
HF Energy | -139.240650 |
Nuclear repulsion energy | 53.629305 |
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 | 3044 | 2929 | ||||
2 | A1 | 1959 | 1885 | ||||
3 | A1 | 1323 | 1273 | ||||
4 | A1 | 805 | 775 | ||||
5 | E | 3133 | 3015 | ||||
5 | E | 3132 | 3015 | ||||
6 | E | 1442 | 1388 | ||||
6 | E | 1442 | 1388 | ||||
7 | E | 910 | 876 | ||||
7 | E | 910 | 876 | ||||
8 | E | 360 | 347 | ||||
8 | E | 360 | 347 |
A | B | C |
---|---|---|
5.20601 | 0.25834 | 0.25834 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.310 |
B2 | 0.000 | 0.000 | 0.243 |
O3 | 0.000 | 0.000 | 1.466 |
H4 | 0.000 | 1.035 | -1.694 |
H5 | 0.896 | -0.517 | -1.694 |
H6 | -0.896 | -0.517 | -1.694 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.5532 | 2.7762 | 1.1037 | 1.1037 | 1.1037 | B2 | 1.5532 | 1.2230 | 2.1960 | 2.1960 | 2.1960 | O3 | 2.7762 | 1.2230 | 3.3250 | 3.3250 | 3.3250 | H4 | 1.1037 | 2.1960 | 3.3250 | 1.7925 | 1.7925 | H5 | 1.1037 | 2.1960 | 3.3250 | 1.7925 | 1.7925 | H6 | 1.1037 | 2.1960 | 3.3250 | 1.7925 | 1.7925 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 110.343 | |
B2 | C1 | H5 | 110.343 | B2 | C1 | H6 | 110.343 | |
H4 | C1 | H5 | 108.586 | H4 | C1 | H6 | 108.586 | |
H5 | C1 | H6 | 108.586 |