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 | -251.929554 |
Energy at 298.15K | -251.934211 |
Nuclear repulsion energy | 115.215652 |
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' | 3861 | 3742 | 0.00 | |||
2 | A' | 1039 | 1007 | 0.00 | |||
3 | A' | 848 | 822 | 0.00 | |||
4 | A" | 680 | 660 | 68.24 | |||
5 | A" | 441 | 428 | 310.71 | |||
6 | E' | 3862 | 3743 | 119.99 | |||
6 | E' | 3862 | 3743 | 119.99 | |||
7 | E' | 1428 | 1384 | 418.29 | |||
7 | E' | 1428 | 1384 | 418.29 | |||
8 | E' | 1031 | 999 | 165.34 | |||
8 | E' | 1031 | 999 | 165.34 | |||
9 | E' | 422 | 409 | 28.11 | |||
9 | E' | 422 | 409 | 28.11 | |||
10 | E" | 531 | 515 | 0.00 | |||
10 | E" | 531 | 515 | 0.00 |
A | B | C |
---|---|---|
0.32658 | 0.32658 | 0.16329 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.382 | 0.000 |
O3 | -1.197 | -0.691 | 0.000 |
O4 | 1.197 | -0.691 | 0.000 |
H5 | -0.900 | 1.733 | 0.000 |
H6 | -1.051 | -1.646 | 0.000 |
H7 | 1.951 | -0.087 | 0.000 |
B1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
B1 | 1.3825 | 1.3825 | 1.3825 | 1.9526 | 1.9526 | 1.9526 | O2 | 1.3825 | 2.3945 | 2.3945 | 0.9655 | 3.2053 | 2.4425 | O3 | 1.3825 | 2.3945 | 2.3945 | 2.4425 | 0.9655 | 3.2053 | O4 | 1.3825 | 2.3945 | 2.3945 | 3.2053 | 2.4425 | 0.9655 | H5 | 1.9526 | 0.9655 | 2.4425 | 3.2053 | 3.3820 | 3.3820 | H6 | 1.9526 | 3.2053 | 0.9655 | 2.4425 | 3.3820 | 3.3820 | H7 | 1.9526 | 2.4425 | 3.2053 | 0.9655 | 3.3820 | 3.3820 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | O2 | H5 | 111.291 | B1 | O3 | H6 | 111.291 | |
B1 | O4 | H7 | 111.291 | O2 | B1 | O3 | 120.000 | |
O2 | B1 | O4 | 120.000 | O3 | B1 | O4 | 120.000 |