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 | -642.877885 |
Energy at 298.15K | -642.883784 |
HF Energy | -642.012832 |
Nuclear repulsion energy | 277.612443 |
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 | 3751 | 3598 | ||||
2 | A | 1331 | 1277 | ||||
3 | A | 1096 | 1052 | ||||
4 | A | 826 | 793 | ||||
5 | A | 460 | 442 | ||||
6 | A | 317 | 304 | ||||
7 | E | 3749 | 3597 | ||||
7 | E | 3749 | 3597 | ||||
8 | E | 1108 | 1063 | ||||
8 | E | 1107 | 1062 | ||||
9 | E | 944 | 905 | ||||
9 | E | 943 | 905 | ||||
10 | E | 451 | 433 | ||||
10 | E | 451 | 433 | ||||
11 | E | 374 | 359 | ||||
11 | E | 372 | 357 | ||||
12 | E | 147 | 141 | ||||
12 | E | 143 | 137 |
A | B | C |
---|---|---|
0.14798 | 0.14595 | 0.14595 |
Point Group is C3
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.120 |
O2 | 0.000 | 0.000 | 1.601 |
O3 | 0.000 | 1.444 | -0.596 |
O4 | 1.250 | -0.722 | -0.596 |
O5 | -1.250 | -0.722 | -0.596 |
H6 | 0.554 | 2.073 | -0.097 |
H7 | 1.518 | -1.516 | -0.097 |
H8 | -2.072 | -0.557 | -0.097 |
P1 | O2 | O3 | O4 | O5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
P1 | 1.4810 | 1.6117 | 1.6117 | 1.6117 | 2.1562 | 2.1562 | 2.1562 | O2 | 1.4810 | 2.6293 | 2.6293 | 2.6293 | 2.7360 | 2.7360 | 2.7360 | O3 | 1.6117 | 2.6293 | 2.5005 | 2.5005 | 0.9754 | 3.3633 | 2.9228 | O4 | 1.6117 | 2.6293 | 2.5005 | 2.5005 | 2.9228 | 0.9754 | 3.3633 | O5 | 1.6117 | 2.6293 | 2.5005 | 2.5005 | 3.3633 | 2.9228 | 0.9754 | H6 | 2.1562 | 2.7360 | 0.9754 | 2.9228 | 3.3633 | 3.7156 | 3.7156 | H7 | 2.1562 | 2.7360 | 3.3633 | 0.9754 | 2.9228 | 3.7156 | 3.7156 | H8 | 2.1562 | 2.7360 | 2.9228 | 3.3633 | 0.9754 | 3.7156 | 3.7156 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | O3 | H6 | 110.486 | P1 | O4 | H7 | 110.486 | |
P1 | O5 | H8 | 110.486 | O2 | P1 | O3 | 116.394 | |
O2 | P1 | O4 | 116.394 | O2 | P1 | O5 | 116.394 | |
O3 | P1 | O4 | 101.746 | O3 | P1 | O5 | 101.746 | |
O4 | P1 | O5 | 101.746 |