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 | -139.648362 |
Energy at 298.15K | |
HF Energy | -139.193749 |
Nuclear repulsion energy | 56.680283 |
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 | 2535 | 2343 | 6.11 | |||
2 | A1 | 2358 | 2179 | 382.88 | |||
3 | A1 | 1162 | 1074 | 33.24 | |||
4 | A1 | 669 | 618 | 23.75 | |||
5 | E | 2614 | 2415 | 75.03 | |||
5 | E | 2614 | 2415 | 75.03 | |||
6 | E | 1193 | 1103 | 0.43 | |||
6 | E | 1193 | 1103 | 0.43 | |||
7 | E | 883 | 816 | 1.44 | |||
7 | E | 883 | 816 | 1.44 | |||
8 | E | 321 | 297 | 11.74 | |||
8 | E | 321 | 297 | 11.74 |
A | B | C |
---|---|---|
4.10780 | 0.28869 | 0.28869 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.360 |
C2 | 0.000 | 0.000 | 0.202 |
O3 | 0.000 | 0.000 | 1.314 |
H4 | 0.000 | 1.165 | -1.642 |
H5 | 1.009 | -0.583 | -1.642 |
H6 | -1.009 | -0.583 | -1.642 |
B1 | C2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.5615 | 2.6742 | 1.1988 | 1.1988 | 1.1988 | C2 | 1.5615 | 1.1127 | 2.1813 | 2.1813 | 2.1813 | O3 | 2.6742 | 1.1127 | 3.1781 | 3.1781 | 3.1781 | H4 | 1.1988 | 2.1813 | 3.1781 | 2.0179 | 2.0179 | H5 | 1.1988 | 2.1813 | 3.1781 | 2.0179 | 2.0179 | H6 | 1.1988 | 2.1813 | 3.1781 | 2.0179 | 2.0179 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | C2 | O3 | 180.000 | C2 | B1 | H4 | 103.635 | |
C2 | B1 | H5 | 103.635 | C2 | B1 | H6 | 103.635 | |
H4 | B1 | H5 | 114.623 | H4 | B1 | H6 | 114.623 | |
H5 | B1 | H6 | 114.623 |