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 | -251.457584 |
Energy at 298.15K | -251.462344 |
Nuclear repulsion energy | 114.573640 |
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' | 3889 | 3637 | 0.00 | |||
2 | A' | 1043 | 976 | 0.00 | |||
3 | A' | 861 | 805 | 0.00 | |||
4 | A" | 680 | 636 | 403.23 | |||
5 | A" | 514 | 481 | 409.01 | |||
6 | E' | 3885 | 3633 | 105.71 | |||
6 | E' | 3885 | 3633 | 105.71 | |||
7 | E' | 1476 | 1380 | 440.42 | |||
7 | E' | 1476 | 1380 | 440.42 | |||
8 | E' | 1028 | 961 | 296.15 | |||
8 | E' | 1028 | 961 | 296.15 | |||
9 | E' | 418 | 391 | 39.99 | |||
9 | E' | 418 | 391 | 39.99 | |||
10 | E" | 584 | 546 | 0.00 | |||
10 | E" | 584 | 546 | 0.00 |
A | B | C |
---|---|---|
0.32250 | 0.32250 | 0.16125 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.386 | 0.000 |
O3 | -1.200 | -0.693 | 0.000 |
O4 | 1.200 | -0.693 | 0.000 |
H5 | -0.851 | 1.839 | 0.000 |
H6 | -1.167 | -1.656 | 0.000 |
H7 | 2.018 | -0.183 | 0.000 |
B1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
B1 | 1.3856 | 1.3856 | 1.3856 | 2.0263 | 2.0263 | 2.0263 | O2 | 1.3856 | 2.4000 | 2.4000 | 0.9641 | 3.2582 | 2.5558 | O3 | 1.3856 | 2.4000 | 2.4000 | 2.5558 | 0.9641 | 3.2582 | O4 | 1.3856 | 2.4000 | 2.4000 | 3.2582 | 2.5558 | 0.9641 | H5 | 2.0263 | 0.9641 | 2.5558 | 3.2582 | 3.5097 | 3.5097 | H6 | 2.0263 | 3.2582 | 0.9641 | 2.5558 | 3.5097 | 3.5097 | H7 | 2.0263 | 2.5558 | 3.2582 | 0.9641 | 3.5097 | 3.5097 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | O2 | H5 | 118.053 | B1 | O3 | H6 | 118.053 | |
B1 | O4 | H7 | 118.053 | O2 | B1 | O3 | 120.000 | |
O2 | B1 | O4 | 120.000 | O3 | B1 | O4 | 120.000 |