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 | -251.863440 |
Energy at 298.15K | -251.868156 |
Nuclear repulsion energy | 115.778477 |
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' | 3896 | 3703 | 0.00 | |||
2 | A' | 1056 | 1003 | 0.00 | |||
3 | A' | 873 | 830 | 0.00 | |||
4 | A" | 690 | 656 | 73.05 | |||
5 | A" | 442 | 420 | 340.74 | |||
6 | E' | 3897 | 3704 | 120.20 | |||
6 | E' | 3897 | 3704 | 120.20 | |||
7 | E' | 1484 | 1410 | 382.75 | |||
7 | E' | 1484 | 1410 | 382.75 | |||
8 | E' | 1051 | 999 | 166.26 | |||
8 | E' | 1051 | 999 | 166.26 | |||
9 | E' | 441 | 419 | 27.28 | |||
9 | E' | 441 | 419 | 27.28 | |||
10 | E" | 537 | 510 | 0.00 | |||
10 | E" | 537 | 510 | 0.00 |
A | B | C |
---|---|---|
0.33007 | 0.33007 | 0.16503 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.377 | 0.000 |
O3 | -1.192 | -0.688 | 0.000 |
O4 | 1.192 | -0.688 | 0.000 |
H5 | -0.911 | 1.695 | 0.000 |
H6 | -1.013 | -1.637 | 0.000 |
H7 | 1.924 | -0.059 | 0.000 |
B1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
B1 | 1.3767 | 1.3767 | 1.3767 | 1.9247 | 1.9247 | 1.9247 | O2 | 1.3767 | 2.3845 | 2.3845 | 0.9653 | 3.1791 | 2.4002 | O3 | 1.3767 | 2.3845 | 2.3845 | 2.4002 | 0.9653 | 3.1791 | O4 | 1.3767 | 2.3845 | 2.3845 | 3.1791 | 2.4002 | 0.9653 | H5 | 1.9247 | 0.9653 | 2.4002 | 3.1791 | 3.3336 | 3.3336 | H6 | 1.9247 | 3.1791 | 0.9653 | 2.4002 | 3.3336 | 3.3336 | H7 | 1.9247 | 2.4002 | 3.1791 | 0.9653 | 3.3336 | 3.3336 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | O2 | H5 | 109.275 | B1 | O3 | H6 | 109.275 | |
B1 | O4 | H7 | 109.275 | O2 | B1 | O3 | 120.000 | |
O2 | B1 | O4 | 120.000 | O3 | B1 | O4 | 120.000 |