Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3 | 1A |
hartrees | |
---|---|
Energy at 0K | -642.869552 |
Energy at 298.15K | -642.875489 |
HF Energy | -642.013459 |
Nuclear repulsion energy | 278.075008 |
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 | 3776 | 3558 | 19.38 | |||
2 | A | 1347 | 1270 | 295.00 | |||
3 | A | 1089 | 1026 | 104.75 | |||
4 | A | 838 | 790 | 17.67 | |||
5 | A | 463 | 436 | 39.64 | |||
6 | A | 319 | 301 | 108.23 | |||
7 | E | 3774 | 3556 | 187.70 | |||
7 | E | 3774 | 3556 | 187.70 | |||
8 | E | 1100 | 1037 | 94.24 | |||
8 | E | 1100 | 1037 | 94.24 | |||
9 | E | 952 | 897 | 335.98 | |||
9 | E | 952 | 897 | 335.98 | |||
10 | E | 455 | 429 | 91.01 | |||
10 | E | 455 | 429 | 91.01 | |||
11 | E | 378 | 356 | 35.56 | |||
11 | E | 378 | 356 | 35.56 | |||
12 | E | 148 | 140 | 83.85 | |||
12 | E | 148 | 140 | 83.85 |
A | B | C |
---|---|---|
0.14866 | 0.14638 | 0.14638 |
Point Group is C3
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.119 |
O2 | 0.000 | 0.000 | 1.600 |
O3 | 0.000 | 1.440 | -0.596 |
O4 | 1.247 | -0.720 | -0.596 |
O5 | -1.247 | -0.720 | -0.596 |
H6 | 0.546 | 2.072 | -0.093 |
H7 | 1.521 | -1.508 | -0.093 |
H8 | -2.067 | -0.563 | -0.093 |
P1 | O2 | O3 | O4 | O5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
P1 | 1.4807 | 1.6080 | 1.6080 | 1.6080 | 2.1530 | 2.1530 | 2.1530 | O2 | 1.4807 | 2.6263 | 2.6263 | 2.6263 | 2.7309 | 2.7309 | 2.7308 | O3 | 1.6080 | 2.6263 | 2.4944 | 2.4944 | 0.9745 | 3.3558 | 2.9223 | O4 | 1.6080 | 2.6263 | 2.4944 | 2.4944 | 2.9223 | 0.9745 | 3.3558 | O5 | 1.6080 | 2.6263 | 2.4944 | 2.4944 | 3.3558 | 2.9223 | 0.9745 | H6 | 2.1530 | 2.7309 | 0.9745 | 2.9223 | 3.3558 | 3.7109 | 3.7109 | H7 | 2.1530 | 2.7309 | 3.3558 | 0.9745 | 2.9223 | 3.7109 | 3.7109 | H8 | 2.1530 | 2.7308 | 2.9223 | 3.3558 | 0.9745 | 3.7109 | 3.7109 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | O3 | H6 | 110.545 | P1 | O4 | H7 | 110.545 | |
P1 | O5 | H8 | 110.545 | O2 | P1 | O3 | 116.418 | |
O2 | P1 | O4 | 116.418 | O2 | P1 | O5 | 116.418 | |
O3 | P1 | O4 | 101.716 | O3 | P1 | O5 | 101.716 | |
O4 | P1 | O5 | 101.716 |