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 | -642.868938 |
Energy at 298.15K | -642.874952 |
HF Energy | -642.015932 |
Nuclear repulsion energy | 279.509536 |
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 | 3835 | 3598 | 23.98 | |||
2 | A | 1381 | 1296 | 336.56 | |||
3 | A | 1107 | 1039 | 115.31 | |||
4 | A | 861 | 808 | 13.77 | |||
5 | A | 471 | 442 | 37.50 | |||
6 | A | 314 | 295 | 108.95 | |||
7 | E | 3832 | 3595 | 178.32 | |||
7 | E | 3832 | 3595 | 178.32 | |||
8 | E | 1115 | 1046 | 98.40 | |||
8 | E | 1115 | 1046 | 98.40 | |||
9 | E | 974 | 914 | 346.18 | |||
9 | E | 974 | 914 | 346.18 | |||
10 | E | 469 | 440 | 106.56 | |||
10 | E | 469 | 440 | 106.56 | |||
11 | E | 385 | 361 | 33.99 | |||
11 | E | 385 | 361 | 33.99 | |||
12 | E | 153 | 144 | 85.29 | |||
12 | E | 153 | 144 | 85.29 |
A | B | C |
---|---|---|
0.14933 | 0.14827 | 0.14827 |
Point Group is C3
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.114 |
O2 | 0.000 | 0.000 | 1.581 |
O3 | 0.000 | 1.431 | -0.588 |
O4 | 1.239 | -0.715 | -0.588 |
O5 | -1.239 | -0.715 | -0.588 |
H6 | 0.506 | 2.086 | -0.085 |
H7 | 1.553 | -1.481 | -0.085 |
H8 | -2.059 | -0.605 | -0.085 |
P1 | O2 | O3 | O4 | O5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
P1 | 1.4668 | 1.5937 | 1.5937 | 1.5937 | 2.1552 | 2.1552 | 2.1552 | O2 | 1.4668 | 2.5982 | 2.5982 | 2.5982 | 2.7166 | 2.7165 | 2.7166 | O3 | 1.5937 | 2.5982 | 2.4780 | 2.4780 | 0.9686 | 3.3382 | 2.9387 | O4 | 1.5937 | 2.5982 | 2.4780 | 2.4781 | 2.9387 | 0.9686 | 3.3382 | O5 | 1.5937 | 2.5982 | 2.4780 | 2.4781 | 3.3382 | 2.9387 | 0.9686 | H6 | 2.1552 | 2.7166 | 0.9686 | 2.9387 | 3.3382 | 3.7171 | 3.7171 | H7 | 2.1552 | 2.7165 | 3.3382 | 0.9686 | 2.9387 | 3.7171 | 3.7171 | H8 | 2.1552 | 2.7166 | 2.9387 | 3.3382 | 0.9686 | 3.7171 | 3.7171 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | O3 | H6 | 112.214 | P1 | O4 | H7 | 112.214 | |
P1 | O5 | H8 | 112.214 | O2 | P1 | O3 | 116.137 | |
O2 | P1 | O4 | 116.137 | O2 | P1 | O5 | 116.137 | |
O3 | P1 | O4 | 102.059 | O3 | P1 | O5 | 102.059 | |
O4 | P1 | O5 | 102.059 |