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 | -639.287202 |
Energy at 298.15K | -639.293296 |
HF Energy | -638.787233 |
Nuclear repulsion energy | 280.838531 |
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 | 3763 | 3502 | 1.17 | |||
2 | A | 1439 | 1339 | 290.85 | |||
3 | A | 1031 | 960 | 196.66 | |||
4 | A | 925 | 861 | 34.42 | |||
5 | A | 512 | 476 | 55.62 | |||
6 | A | 286 | 266 | 205.64 | |||
7 | E | 3759 | 3498 | 142.60 | |||
7 | E | 3759 | 3498 | 142.60 | |||
8 | E | 1134 | 1055 | 131.76 | |||
8 | E | 1134 | 1055 | 131.76 | |||
9 | E | 958 | 891 | 355.28 | |||
9 | E | 958 | 891 | 355.28 | |||
10 | E | 493 | 459 | 132.61 | |||
10 | E | 493 | 459 | 132.61 | |||
11 | E | 402 | 374 | 20.46 | |||
11 | E | 402 | 374 | 20.46 | |||
12 | E | 149 | 139 | 109.62 | |||
12 | E | 149 | 139 | 109.62 |
A | B | C |
---|---|---|
0.15065 | 0.14992 | 0.14992 |
Point Group is C3
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.119 |
O2 | 0.000 | 0.000 | 1.583 |
O3 | 0.000 | 1.425 | -0.575 |
O4 | 1.234 | -0.712 | -0.575 |
O5 | -1.234 | -0.712 | -0.575 |
H6 | 0.606 | 2.105 | -0.221 |
H7 | 1.519 | -1.578 | -0.221 |
H8 | -2.126 | -0.527 | -0.221 |
P1 | O2 | O3 | O4 | O5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
P1 | 1.4632 | 1.5847 | 1.5847 | 1.5847 | 2.2166 | 2.2166 | 2.2166 | O2 | 1.4632 | 2.5852 | 2.5852 | 2.5852 | 2.8374 | 2.8374 | 2.8374 | O3 | 1.5847 | 2.5852 | 2.4676 | 2.4676 | 0.9773 | 3.3833 | 2.9075 | O4 | 1.5847 | 2.5852 | 2.4676 | 2.4676 | 2.9075 | 0.9773 | 3.3833 | O5 | 1.5847 | 2.5852 | 2.4676 | 2.4676 | 3.3833 | 2.9075 | 0.9773 | H6 | 2.2166 | 2.8374 | 0.9773 | 2.9075 | 3.3833 | 3.7937 | 3.7937 | H7 | 2.2166 | 2.8374 | 3.3833 | 0.9773 | 2.9075 | 3.7937 | 3.7937 | H8 | 2.2166 | 2.8374 | 2.9075 | 3.3833 | 0.9773 | 3.7937 | 3.7937 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | O3 | H6 | 117.842 | P1 | O4 | H7 | 117.842 | |
P1 | O5 | H8 | 117.842 | O2 | P1 | O3 | 115.972 | |
O2 | P1 | O4 | 115.972 | O2 | P1 | O5 | 115.972 | |
O3 | P1 | O4 | 102.258 | O3 | P1 | O5 | 102.258 | |
O4 | P1 | O5 | 102.258 |