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 | C3H | 1A' |
hartrees | |
---|---|
Energy at 0K | -251.867329 |
Energy at 298.15K | -251.872087 |
Nuclear repulsion energy | 115.951066 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3928 | 3757 | 0.00 | |||
2 | A' | 1075 | 1029 | 0.00 | |||
3 | A' | 882 | 844 | 0.00 | |||
4 | A" | 702 | 672 | 91.09 | |||
5 | A" | 451 | 432 | 335.68 | |||
6 | E' | 3927 | 3757 | 107.25 | |||
6 | E' | 3927 | 3757 | 107.25 | |||
7 | E' | 1498 | 1433 | 407.93 | |||
7 | E' | 1498 | 1433 | 407.93 | |||
8 | E' | 1069 | 1022 | 164.77 | |||
8 | E' | 1069 | 1022 | 164.77 | |||
9 | E' | 446 | 427 | 26.88 | |||
9 | E' | 446 | 427 | 26.88 | |||
10 | E" | 542 | 519 | 0.00 | |||
10 | E" | 542 | 519 | 0.00 |
A | B | C |
---|---|---|
0.33103 | 0.33103 | 0.16552 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.374 | 0.000 |
O3 | -1.190 | -0.687 | 0.000 |
O4 | 1.190 | -0.687 | 0.000 |
H5 | -0.906 | 1.701 | 0.000 |
H6 | -1.020 | -1.635 | 0.000 |
H7 | 1.926 | -0.066 | 0.000 |
B1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
B1 | 1.3742 | 1.3742 | 1.3742 | 1.9276 | 1.9276 | 1.9276 | O2 | 1.3742 | 2.3802 | 2.3802 | 0.9633 | 3.1778 | 2.4054 | O3 | 1.3742 | 2.3802 | 2.3802 | 2.4054 | 0.9633 | 3.1778 | O4 | 1.3742 | 2.3802 | 2.3802 | 3.1778 | 2.4054 | 0.9633 | H5 | 1.9276 | 0.9633 | 2.4054 | 3.1778 | 3.3387 | 3.3387 | H6 | 1.9276 | 3.1778 | 0.9633 | 2.4054 | 3.3387 | 3.3387 | H7 | 1.9276 | 2.4054 | 3.1778 | 0.9633 | 3.3387 | 3.3387 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | O2 | H5 | 109.860 | B1 | O3 | H6 | 109.860 | |
B1 | O4 | H7 | 109.860 | O2 | B1 | O3 | 120.000 | |
O2 | B1 | O4 | 120.000 | O3 | B1 | O4 | 120.000 |