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 | -642.924201 |
Energy at 298.15K | -642.930099 |
HF Energy | -642.039691 |
Nuclear repulsion energy | 275.636604 |
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 | 3848 | 3658 | 24.44 | |||
2 | A | 1316 | 1251 | 256.87 | |||
3 | A | 1072 | 1019 | 59.61 | |||
4 | A | 817 | 777 | 16.10 | |||
5 | A | 441 | 419 | 31.12 | |||
6 | A | 311 | 296 | 76.53 | |||
7 | E | 3846 | 3656 | 170.04 | |||
7 | E | 3846 | 3656 | 170.04 | |||
8 | E | 1074 | 1021 | 62.43 | |||
8 | E | 1074 | 1021 | 62.43 | |||
9 | E | 929 | 883 | 312.77 | |||
9 | E | 929 | 883 | 312.77 | |||
10 | E | 441 | 419 | 74.47 | |||
10 | E | 441 | 419 | 74.47 | |||
11 | E | 367 | 349 | 41.31 | |||
11 | E | 367 | 349 | 41.31 | |||
12 | E | 155 | 148 | 70.97 | |||
12 | E | 155 | 148 | 70.97 |
A | B | C |
---|---|---|
0.14674 | 0.14325 | 0.14325 |
Point Group is C3
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.125 |
O2 | 0.000 | 0.000 | 1.619 |
O3 | 0.000 | 1.452 | -0.609 |
O4 | 1.258 | -0.726 | -0.609 |
O5 | -1.258 | -0.726 | -0.609 |
H6 | 0.526 | 2.062 | -0.069 |
H7 | 1.523 | -1.486 | -0.069 |
H8 | -2.048 | -0.576 | -0.069 |
P1 | O2 | O3 | O4 | O5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
P1 | 1.4933 | 1.6276 | 1.6276 | 1.6276 | 2.1365 | 2.1365 | 2.1365 | O2 | 1.4933 | 2.6597 | 2.6597 | 2.6597 | 2.7155 | 2.7155 | 2.7155 | O3 | 1.6276 | 2.6597 | 2.5153 | 2.5153 | 0.9697 | 3.3533 | 2.9326 | O4 | 1.6276 | 2.6597 | 2.5153 | 2.5153 | 2.9326 | 0.9697 | 3.3533 | O5 | 1.6276 | 2.6597 | 2.5153 | 2.5153 | 3.3533 | 2.9326 | 0.9697 | H6 | 2.1365 | 2.7155 | 0.9697 | 2.9326 | 3.3533 | 3.6852 | 3.6852 | H7 | 2.1365 | 2.7155 | 3.3533 | 0.9697 | 2.9326 | 3.6852 | 3.6852 | H8 | 2.1365 | 2.7155 | 2.9326 | 3.3533 | 0.9697 | 3.6852 | 3.6852 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | O3 | H6 | 107.997 | P1 | O4 | H7 | 107.997 | |
P1 | O5 | H8 | 107.997 | O2 | P1 | O3 | 116.842 | |
O2 | P1 | O4 | 116.842 | O2 | P1 | O5 | 116.842 | |
O3 | P1 | O4 | 101.196 | O3 | P1 | O5 | 101.196 | |
O4 | P1 | O5 | 101.196 |