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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -191.550222 |
Energy at 298.15K | -191.542667 |
Nuclear repulsion energy |
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 | 3877 | 3656 | 88.62 | |||
2 | A | 3778 | 3562 | 39.32 | |||
3 | A | 3691 | 3480 | 221.28 | |||
4 | A | 3236 | 3051 | 20.80 | |||
5 | A | 3188 | 3006 | 34.45 | |||
6 | A | 3103 | 2926 | 37.01 | |||
7 | A | 1768 | 1667 | 71.08 | |||
8 | A | 1573 | 1483 | 4.19 | |||
9 | A | 1565 | 1476 | 3.82 | |||
10 | A | 1533 | 1446 | 4.09 | |||
11 | A | 1411 | 1331 | 31.94 | |||
12 | A | 1206 | 1137 | 0.29 | |||
13 | A | 1104 | 1042 | 11.79 | |||
14 | A | 1068 | 1007 | 118.93 | |||
15 | A | 659 | 621 | 170.18 | |||
16 | A | 497 | 468 | 23.75 | |||
17 | A | 293 | 276 | 234.79 | |||
18 | A | 202 | 191 | 4.97 | |||
19 | A | 132 | 124 | 131.91 | |||
20 | A | 96 | 91 | 17.27 | |||
21 | A | 73 | 69 | 40.27 |
A | B | C |
---|---|---|
0.80915 | 0.15644 | 0.13766 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -1.108 | 0.340 | 0.154 |
O2 | -1.928 | -0.115 | -0.121 |
O3 | 0.774 | 0.753 | 0.140 |
H4 | -2.347 | -0.377 | 0.711 |
H5 | 0.747 | 1.163 | -0.742 |
C6 | 1.282 | -0.577 | -0.025 |
H7 | 2.261 | -0.574 | -0.516 |
H8 | 1.397 | -0.983 | 0.980 |
H9 | 0.585 | -1.205 | -0.587 |
H1 | O2 | O3 | H4 | H5 | C6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
H1 | 0.9771 | 1.9268 | 1.5365 | 2.2184 | 2.5669 | 3.5546 | 2.9509 | 2.4087 | O2 | 0.9771 | 2.8495 | 0.9682 | 3.0288 | 3.2445 | 4.2320 | 3.6078 | 2.7776 | O3 | 1.9268 | 2.8495 | 3.3684 | 0.9722 | 1.4334 | 2.0976 | 2.0266 | 2.0964 | H4 | 1.5365 | 0.9682 | 3.3684 | 3.7496 | 3.7092 | 4.7729 | 3.8025 | 3.3117 | H5 | 2.2184 | 3.0288 | 0.9722 | 3.7496 | 1.9564 | 2.3147 | 2.8265 | 2.3779 | C6 | 2.5669 | 3.2445 | 1.4334 | 3.7092 | 1.9564 | 1.0945 | 1.0896 | 1.0937 | H7 | 3.5546 | 4.2320 | 2.0976 | 4.7729 | 2.3147 | 1.0945 | 1.7748 | 1.7925 | H8 | 2.9509 | 3.6078 | 2.0266 | 3.8025 | 2.8265 | 1.0896 | 1.7748 | 1.7785 | H9 | 2.4087 | 2.7776 | 2.0964 | 3.3117 | 2.3779 | 1.0937 | 1.7925 | 1.7785 |