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 | -139.663844 |
Energy at 298.15K | -139.666371 |
HF Energy | -139.233747 |
Nuclear repulsion energy | 53.965871 |
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 | 3116 | 2946 | 0.62 | |||
2 | A1 | 2010 | 1900 | 155.90 | |||
3 | A1 | 1393 | 1317 | 11.43 | |||
4 | A1 | 820 | 775 | 0.15 | |||
5 | E | 3207 | 3032 | 2.35 | |||
5 | E | 3207 | 3032 | 2.35 | |||
6 | E | 1506 | 1423 | 6.41 | |||
6 | E | 1506 | 1423 | 6.41 | |||
7 | E | 946 | 894 | 20.71 | |||
7 | E | 946 | 894 | 20.71 | |||
8 | E | 352 | 333 | 14.80 | |||
8 | E | 352 | 333 | 14.80 |
A | B | C |
---|---|---|
5.33721 | 0.26104 | 0.26104 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.304 |
B2 | 0.000 | 0.000 | 0.240 |
O3 | 0.000 | 0.000 | 1.459 |
H4 | 0.000 | 1.022 | -1.683 |
H5 | 0.885 | -0.511 | -1.683 |
H6 | -0.885 | -0.511 | -1.683 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.5446 | 2.7631 | 1.0900 | 1.0900 | 1.0900 | B2 | 1.5446 | 1.2185 | 2.1779 | 2.1779 | 2.1779 | O3 | 2.7631 | 1.2185 | 3.3038 | 3.3038 | 3.3038 | H4 | 1.0900 | 2.1779 | 3.3038 | 1.7703 | 1.7703 | H5 | 1.0900 | 2.1779 | 3.3038 | 1.7703 | 1.7703 | H6 | 1.0900 | 2.1779 | 3.3038 | 1.7703 | 1.7703 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 110.325 | |
B2 | C1 | H5 | 110.325 | B2 | C1 | H6 | 110.325 | |
H4 | C1 | H5 | 108.604 | H4 | C1 | H6 | 108.604 | |
H5 | C1 | H6 | 108.604 |