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 | -71.276279 |
Energy at 298.15K | -71.281536 |
HF Energy | -70.693199 |
Nuclear repulsion energy | 101.796766 |
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 | 3650 | 3563 | 5.80 | |||
2 | A | 1077 | 1051 | 345.95 | |||
3 | A | 1037 | 1012 | 17.28 | |||
4 | A | 649 | 634 | 45.55 | |||
5 | A | 374 | 365 | 60.51 | |||
6 | A | 285 | 278 | 230.10 | |||
7 | E | 3648 | 3560 | 161.62 | |||
7 | E | 3648 | 3560 | 161.62 | |||
8 | E | 1058 | 1033 | 57.04 | |||
8 | E | 1058 | 1033 | 57.04 | |||
9 | E | 737 | 719 | 295.52 | |||
9 | E | 737 | 719 | 295.52 | |||
10 | E | 355 | 347 | 71.79 | |||
10 | E | 355 | 347 | 71.79 | |||
11 | E | 307 | 300 | 46.75 | |||
11 | E | 307 | 300 | 46.75 | |||
12 | E | 142 | 138 | 93.71 | |||
12 | E | 142 | 138 | 93.71 |
A | B | C |
---|---|---|
0.13252 | 0.12626 | 0.12626 |
Point Group is C3
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.162 |
O2 | 0.000 | 0.000 | 1.750 |
O3 | 0.000 | 1.524 | -0.642 |
O4 | 1.320 | -0.762 | -0.642 |
O5 | -1.320 | -0.762 | -0.642 |
H6 | 0.667 | 2.184 | -0.343 |
H7 | 1.558 | -1.670 | -0.343 |
H8 | -2.225 | -0.515 | -0.343 |
P1 | O2 | O3 | O4 | O5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
P1 | 1.5879 | 1.7230 | 1.7230 | 1.7230 | 2.3388 | 2.3388 | 2.3388 | O2 | 1.5879 | 2.8361 | 2.8361 | 2.8361 | 3.0976 | 3.0976 | 3.0976 | O3 | 1.7230 | 2.8361 | 2.6395 | 2.6395 | 0.9848 | 3.5658 | 3.0323 | O4 | 1.7230 | 2.8361 | 2.6395 | 2.6395 | 3.0323 | 0.9848 | 3.5658 | O5 | 1.7230 | 2.8361 | 2.6395 | 2.6395 | 3.5658 | 3.0323 | 0.9848 | H6 | 2.3388 | 3.0976 | 0.9848 | 3.0323 | 3.5658 | 3.9553 | 3.9553 | H7 | 2.3388 | 3.0976 | 3.5658 | 0.9848 | 3.0323 | 3.9553 | 3.9553 | H8 | 2.3388 | 3.0976 | 3.0323 | 3.5658 | 0.9848 | 3.9553 | 3.9553 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | O3 | H6 | 116.820 | P1 | O4 | H7 | 116.820 | |
P1 | O5 | H8 | 116.820 | O2 | P1 | O3 | 117.816 | |
O2 | P1 | O4 | 117.816 | O2 | P1 | O5 | 117.816 | |
O3 | P1 | O4 | 99.984 | O3 | P1 | O5 | 99.984 | |
O4 | P1 | O5 | 99.984 |