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 | -643.421764 |
Energy at 298.15K | -643.427830 |
HF Energy | -642.217055 |
Nuclear repulsion energy | 280.872327 |
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 | 3882 | 3685 | 23.72 | |||
2 | A | 1344 | 1276 | 262.99 | |||
3 | A | 1048 | 995 | 88.08 | |||
4 | A | 858 | 815 | 17.41 | |||
5 | A | 460 | 436 | 19.21 | |||
6 | A | 322 | 306 | 87.84 | |||
7 | E | 3880 | 3684 | 199.74 | |||
7 | E | 3880 | 3684 | 199.74 | |||
8 | E | 1063 | 1009 | 62.70 | |||
8 | E | 1063 | 1009 | 62.70 | |||
9 | E | 945 | 898 | 318.26 | |||
9 | E | 945 | 898 | 318.26 | |||
10 | E | 462 | 439 | 67.01 | |||
10 | E | 462 | 439 | 67.01 | |||
11 | E | 382 | 363 | 40.21 | |||
11 | E | 382 | 363 | 40.21 | |||
12 | E | 171 | 162 | 68.65 | |||
12 | E | 171 | 162 | 68.65 |
A | B | C |
---|---|---|
0.15173 | 0.14926 | 0.14926 |
Point Group is C3
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.116 |
O2 | 0.000 | 0.000 | 1.585 |
O3 | 0.000 | 1.426 | -0.591 |
O4 | 1.235 | -0.713 | -0.591 |
O5 | -1.235 | -0.713 | -0.591 |
H6 | 0.513 | 2.057 | -0.077 |
H7 | 1.525 | -1.472 | -0.077 |
H8 | -2.038 | -0.584 | -0.077 |
P1 | O2 | O3 | O4 | O5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
P1 | 1.4696 | 1.5912 | 1.5912 | 1.5912 | 2.1284 | 2.1284 | 2.1284 | O2 | 1.4696 | 2.6017 | 2.6017 | 2.6017 | 2.6938 | 2.6938 | 2.6938 | O3 | 1.5912 | 2.6017 | 2.4692 | 2.4692 | 0.9620 | 3.3147 | 2.9078 | O4 | 1.5912 | 2.6017 | 2.4692 | 2.4692 | 2.9078 | 0.9620 | 3.3147 | O5 | 1.5912 | 2.6017 | 2.4692 | 2.4692 | 3.3147 | 2.9078 | 0.9620 | H6 | 2.1284 | 2.6938 | 0.9620 | 2.9078 | 3.3147 | 3.6713 | 3.6713 | H7 | 2.1284 | 2.6938 | 3.3147 | 0.9620 | 2.9078 | 3.6713 | 3.6713 | H8 | 2.1284 | 2.6938 | 2.9078 | 3.3147 | 0.9620 | 3.6713 | 3.6713 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | O3 | H6 | 110.516 | P1 | O4 | H7 | 110.516 | |
P1 | O5 | H8 | 110.516 | O2 | P1 | O3 | 116.370 | |
O2 | P1 | O4 | 116.370 | O2 | P1 | O5 | 116.370 | |
O3 | P1 | O4 | 101.775 | O3 | P1 | O5 | 101.775 | |
O4 | P1 | O5 | 101.775 |