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 | -139.848085 |
Energy at 298.15K | -139.850655 |
HF Energy | -139.279191 |
Nuclear repulsion energy | 54.560481 |
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 | 3108 | 3108 | 0.25 | |||
2 | A1 | 2103 | 2103 | 238.56 | |||
3 | A1 | 1358 | 1358 | 11.70 | |||
4 | A1 | 836 | 836 | 0.12 | |||
5 | E | 3176 | 3176 | 0.29 | |||
5 | E | 3176 | 3176 | 0.29 | |||
6 | E | 1491 | 1491 | 5.12 | |||
6 | E | 1491 | 1491 | 5.12 | |||
7 | E | 932 | 932 | 25.17 | |||
7 | E | 932 | 932 | 25.17 | |||
8 | E | 369 | 369 | 15.50 | |||
8 | E | 369 | 369 | 15.50 |
A | B | C |
---|---|---|
5.38093 | 0.26696 | 0.26696 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.290 |
B2 | 0.000 | 0.000 | 0.244 |
O3 | 0.000 | 0.000 | 1.441 |
H4 | 0.000 | 1.018 | -1.667 |
H5 | 0.882 | -0.509 | -1.667 |
H6 | -0.882 | -0.509 | -1.667 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.5336 | 2.7307 | 1.0856 | 1.0856 | 1.0856 | B2 | 1.5336 | 1.1971 | 2.1651 | 2.1651 | 2.1651 | O3 | 2.7307 | 1.1971 | 3.2704 | 3.2704 | 3.2704 | H4 | 1.0856 | 2.1651 | 3.2704 | 1.7631 | 1.7631 | H5 | 1.0856 | 2.1651 | 3.2704 | 1.7631 | 1.7631 | H6 | 1.0856 | 2.1651 | 3.2704 | 1.7631 | 1.7631 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 110.334 | |
B2 | C1 | H5 | 110.334 | B2 | C1 | H6 | 110.334 | |
H4 | C1 | H5 | 108.595 | H4 | C1 | H6 | 108.595 | |
H5 | C1 | H6 | 108.595 |