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 | -139.582626 |
Energy at 298.15K | -139.584852 |
HF Energy | -139.141351 |
Nuclear repulsion energy | 55.839287 |
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 | 2539 | 2408 | ||||
2 | A1 | 2204 | 2090 | ||||
3 | A1 | 1142 | 1083 | ||||
4 | A1 | 676 | 641 | ||||
5 | E | 2626 | 2491 | ||||
5 | E | 2626 | 2491 | ||||
6 | E | 1172 | 1112 | ||||
6 | E | 1172 | 1112 | ||||
7 | E | 857 | 813 | ||||
7 | E | 857 | 813 | ||||
8 | E | 293 | 278 | ||||
8 | E | 293 | 278 |
A | B | C |
---|---|---|
4.08239 | 0.28155 | 0.28155 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.375 |
C2 | 0.000 | 0.000 | 0.192 |
O3 | 0.000 | 0.000 | 1.336 |
H4 | 0.000 | 1.169 | -1.656 |
H5 | 1.012 | -0.584 | -1.656 |
H6 | -1.012 | -0.584 | -1.656 |
B1 | C2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.5672 | 2.7112 | 1.2020 | 1.2020 | 1.2020 | C2 | 1.5672 | 1.1440 | 2.1867 | 2.1867 | 2.1867 | O3 | 2.7112 | 1.1440 | 3.2123 | 3.2123 | 3.2123 | H4 | 1.2020 | 2.1867 | 3.2123 | 2.0242 | 2.0242 | H5 | 1.2020 | 2.1867 | 3.2123 | 2.0242 | 2.0242 | H6 | 1.2020 | 2.1867 | 3.2123 | 2.0242 | 2.0242 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | C2 | O3 | 180.000 | C2 | B1 | H4 | 103.521 | |
C2 | B1 | H5 | 103.521 | C2 | B1 | H6 | 103.521 | |
H4 | B1 | H5 | 114.709 | H4 | B1 | H6 | 114.709 | |
H5 | B1 | H6 | 114.709 |