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 | -642.923791 |
Energy at 298.15K | -642.929745 |
HF Energy | -642.048629 |
Nuclear repulsion energy | 278.140190 |
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 | 3903 | 3690 | 17.79 | |||
2 | A | 1310 | 1239 | 346.13 | |||
3 | A | 1067 | 1009 | 92.93 | |||
4 | A | 835 | 789 | 20.32 | |||
5 | A | 454 | 429 | 36.49 | |||
6 | A | 332 | 314 | 102.20 | |||
7 | E | 3901 | 3688 | 178.36 | |||
7 | E | 3901 | 3688 | 178.36 | |||
8 | E | 1068 | 1010 | 76.13 | |||
8 | E | 1068 | 1010 | 76.13 | |||
9 | E | 932 | 881 | 344.39 | |||
9 | E | 932 | 881 | 344.39 | |||
10 | E | 453 | 428 | 89.96 | |||
10 | E | 453 | 428 | 89.97 | |||
11 | E | 374 | 353 | 36.09 | |||
11 | E | 374 | 353 | 36.09 | |||
12 | E | 155 | 147 | 78.76 | |||
12 | E | 155 | 147 | 78.76 |
A | B | C |
---|---|---|
0.14825 | 0.14648 | 0.14648 |
Point Group is C3
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.117 |
O2 | 0.000 | 0.000 | 1.598 |
O3 | 0.000 | 1.442 | -0.593 |
O4 | 1.248 | -0.721 | -0.593 |
O5 | -1.248 | -0.721 | -0.593 |
H6 | 0.525 | 2.087 | -0.102 |
H7 | 1.545 | -1.498 | -0.102 |
H8 | -2.069 | -0.589 | -0.102 |
P1 | O2 | O3 | O4 | O5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
P1 | 1.4811 | 1.6073 | 1.6073 | 1.6073 | 2.1627 | 2.1627 | 2.1627 | O2 | 1.4811 | 2.6235 | 2.6235 | 2.6235 | 2.7424 | 2.7424 | 2.7424 | O3 | 1.6073 | 2.6235 | 2.4969 | 2.4969 | 0.9658 | 3.3565 | 2.9406 | O4 | 1.6073 | 2.6235 | 2.4969 | 2.4969 | 2.9406 | 0.9658 | 3.3565 | O5 | 1.6073 | 2.6235 | 2.4969 | 2.4969 | 3.3565 | 2.9406 | 0.9658 | H6 | 2.1627 | 2.7424 | 0.9658 | 2.9406 | 3.3565 | 3.7266 | 3.7266 | H7 | 2.1627 | 2.7424 | 3.3565 | 0.9658 | 2.9406 | 3.7266 | 3.7266 | H8 | 2.1627 | 2.7424 | 2.9406 | 3.3565 | 0.9658 | 3.7266 | 3.7266 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | O3 | H6 | 111.962 | P1 | O4 | H7 | 111.962 | |
P1 | O5 | H8 | 111.962 | O2 | P1 | O3 | 116.247 | |
O2 | P1 | O4 | 116.247 | O2 | P1 | O5 | 116.247 | |
O3 | P1 | O4 | 101.925 | O3 | P1 | O5 | 101.925 | |
O4 | P1 | O5 | 101.925 |