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 | -138.669857 |
Energy at 298.15K | -138.672146 |
HF Energy | -138.346795 |
Nuclear repulsion energy | 54.682688 |
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 | 2475 | 2400 | ||||
2 | A1 | 1865 | 1808 | ||||
3 | A1 | 1128 | 1094 | ||||
4 | A1 | 643 | 624 | ||||
5 | E | 2554 | 2477 | ||||
5 | E | 2554 | 2477 | ||||
6 | E | 1150 | 1115 | ||||
6 | E | 1150 | 1115 | ||||
7 | E | 875 | 849 | ||||
7 | E | 875 | 849 | ||||
8 | E | 323 | 313 | ||||
8 | E | 323 | 313 |
A | B | C |
---|---|---|
4.01662 | 0.27058 | 0.27058 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.394 |
C2 | 0.000 | 0.000 | 0.190 |
O3 | 0.000 | 0.000 | 1.368 |
H4 | 0.000 | 1.178 | -1.704 |
H5 | 1.020 | -0.589 | -1.704 |
H6 | -1.020 | -0.589 | -1.704 |
B1 | C2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.5841 | 2.7617 | 1.2182 | 1.2182 | 1.2182 | C2 | 1.5841 | 1.1776 | 2.2303 | 2.2303 | 2.2303 | O3 | 2.7617 | 1.1776 | 3.2895 | 3.2895 | 3.2895 | H4 | 1.2182 | 2.2303 | 3.2895 | 2.0407 | 2.0407 | H5 | 1.2182 | 2.2303 | 3.2895 | 2.0407 | 2.0407 | H6 | 1.2182 | 2.2303 | 3.2895 | 2.0407 | 2.0407 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | C2 | O3 | 180.000 | C2 | B1 | H4 | 104.724 | |
C2 | B1 | H5 | 104.724 | C2 | B1 | H6 | 104.724 | |
H4 | B1 | H5 | 113.772 | H4 | B1 | H6 | 113.772 | |
H5 | B1 | H6 | 113.772 |