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 | C3 | 1A |
hartrees | |
---|---|
Energy at 0K | -634.118232 |
Energy at 298.15K | |
HF Energy | -633.904099 |
Nuclear repulsion energy | 263.624423 |
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 | 3842 | 3416 | 71.76 | |||
2 | A | 1391 | 1236 | 41.74 | |||
3 | A | 1177 | 1046 | 61.84 | |||
4 | A | 723 | 643 | 2.87 | |||
5 | A | 347 | 308 | 11.55 | |||
6 | A | 115 | 102 | 13.68 | |||
7 | E | 3840 | 3413 | 12.64 | |||
7 | E | 3840 | 3413 | 12.64 | |||
8 | E | 1341 | 1192 | 17.66 | |||
8 | E | 1341 | 1192 | 17.66 | |||
9 | E | 858 | 763 | 138.41 | |||
9 | E | 858 | 763 | 138.41 | |||
10 | E | 320 | 285 | 22.76 | |||
10 | E | 320 | 285 | 22.76 | |||
11 | E | 256 | 227 | 46.52 | |||
11 | E | 256 | 227 | 46.52 | |||
12 | E | 55i | 49i | 43.35 | |||
12 | E | 55i | 49i | 43.35 |
A | B | C |
---|---|---|
0.13651 | 0.13001 | 0.13001 |
Point Group is C3
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.157 |
O2 | 0.000 | 0.000 | 1.692 |
O3 | 0.000 | 1.509 | -0.667 |
O4 | 1.307 | -0.754 | -0.667 |
O5 | -1.307 | -0.754 | -0.667 |
H6 | 0.375 | 2.137 | 0.041 |
H7 | 1.663 | -1.394 | 0.041 |
H8 | -2.039 | -0.744 | 0.041 |
P1 | O2 | O3 | O4 | O5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
P1 | 1.5342 | 1.7196 | 1.7196 | 1.7196 | 2.1730 | 2.1730 | 2.1730 | O2 | 1.5342 | 2.8003 | 2.8003 | 2.8003 | 2.7263 | 2.7263 | 2.7263 | O3 | 1.7196 | 2.8003 | 2.6135 | 2.6135 | 1.0186 | 3.4195 | 3.1195 | O4 | 1.7196 | 2.8003 | 2.6135 | 2.6135 | 3.1195 | 1.0186 | 3.4195 | O5 | 1.7196 | 2.8003 | 2.6135 | 2.6135 | 3.4195 | 3.1195 | 1.0186 | H6 | 2.1730 | 2.7263 | 1.0186 | 3.1195 | 3.4195 | 3.7584 | 3.7584 | H7 | 2.1730 | 2.7263 | 3.4195 | 1.0186 | 3.1195 | 3.7584 | 3.7584 | H8 | 2.1730 | 2.7263 | 3.1195 | 3.4195 | 1.0186 | 3.7584 | 3.7584 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | O3 | H6 | 101.985 | P1 | O4 | H7 | 101.985 | |
P1 | O5 | H8 | 101.985 | O2 | P1 | O3 | 118.662 | |
O2 | P1 | O4 | 118.662 | O2 | P1 | O5 | 118.662 | |
O3 | P1 | O4 | 98.912 | O3 | P1 | O5 | 98.912 | |
O4 | P1 | O5 | 98.912 |