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 | -642.876863 |
Energy at 298.15K | -642.882749 |
HF Energy | -642.013001 |
Nuclear repulsion energy | 277.699776 |
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 | 3753 | 3611 | ||||
2 | A | 1335 | 1284 | ||||
3 | A | 1097 | 1055 | ||||
4 | A | 828 | 797 | ||||
5 | A | 460 | 443 | ||||
6 | A | 315 | 303 | ||||
7 | E | 3751 | 3609 | ||||
7 | E | 3751 | 3609 | ||||
8 | E | 1108 | 1066 | ||||
8 | E | 1107 | 1065 | ||||
9 | E | 945 | 909 | ||||
9 | E | 945 | 909 | ||||
10 | E | 452 | 435 | ||||
10 | E | 452 | 435 | ||||
11 | E | 374 | 359 | ||||
11 | E | 372 | 358 | ||||
12 | E | 143 | 138 | ||||
12 | E | 139 | 134 |
A | B | C |
---|---|---|
0.14802 | 0.14607 | 0.14607 |
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 | 1.600 |
O3 | 0.000 | 1.443 | -0.596 |
O4 | 1.250 | -0.722 | -0.596 |
O5 | -1.250 | -0.722 | -0.596 |
H6 | 0.552 | 2.073 | -0.096 |
H7 | 1.519 | -1.515 | -0.096 |
H8 | -2.071 | -0.558 | -0.096 |
P1 | O2 | O3 | O4 | O5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
P1 | 1.4803 | 1.6112 | 1.6112 | 1.6112 | 2.1561 | 2.1561 | 2.1561 | O2 | 1.4803 | 2.6280 | 2.6280 | 2.6280 | 2.7348 | 2.7348 | 2.7348 | O3 | 1.6112 | 2.6280 | 2.5001 | 2.5001 | 0.9753 | 3.3628 | 2.9234 | O4 | 1.6112 | 2.6280 | 2.5001 | 2.5001 | 2.9234 | 0.9753 | 3.3628 | O5 | 1.6112 | 2.6280 | 2.5001 | 2.5001 | 3.3628 | 2.9234 | 0.9753 | H6 | 2.1561 | 2.7348 | 0.9753 | 2.9234 | 3.3628 | 3.7156 | 3.7156 | H7 | 2.1561 | 2.7348 | 3.3628 | 0.9753 | 2.9234 | 3.7156 | 3.7156 | H8 | 2.1561 | 2.7348 | 2.9234 | 3.3628 | 0.9753 | 3.7156 | 3.7156 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | O3 | H6 | 110.521 | P1 | O4 | H7 | 110.521 | |
P1 | O5 | H8 | 110.521 | O2 | P1 | O3 | 116.377 | |
O2 | P1 | O4 | 116.377 | O2 | P1 | O5 | 116.377 | |
O3 | P1 | O4 | 101.767 | O3 | P1 | O5 | 101.767 | |
O4 | P1 | O5 | 101.767 |