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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -230.391545 |
| Energy at 298.15K | -230.398827 |
| HF Energy | -229.786215 |
| Nuclear repulsion energy | 174.931156 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3358 | 3102 | 7.71 | |||
| 2 | A1 | 3140 | 2900 | 11.37 | |||
| 3 | A1 | 1808 | 1670 | 0.40 | |||
| 4 | A1 | 1634 | 1509 | 0.22 | |||
| 5 | A1 | 1493 | 1379 | 8.15 | |||
| 6 | A1 | 1187 | 1096 | 1.19 | |||
| 7 | A1 | 1050 | 970 | 11.56 | |||
| 8 | A1 | 987 | 912 | 18.05 | |||
| 9 | A1 | 788 | 728 | 8.52 | |||
| 10 | A2 | 3166 | 2925 | 0.00 | |||
| 11 | A2 | 1293 | 1194 | 0.00 | |||
| 12 | A2 | 1133 | 1047 | 0.00 | |||
| 13 | A2 | 1001 | 924 | 0.00 | |||
| 14 | A2 | 399 | 368 | 0.00 | |||
| 15 | B1 | 3169 | 2928 | 108.03 | |||
| 16 | B1 | 1251 | 1156 | 2.10 | |||
| 17 | B1 | 1102 | 1018 | 24.27 | |||
| 18 | B1 | 724 | 669 | 32.87 | |||
| 19 | B1 | 101 | 93 | 9.57 | |||
| 20 | B2 | 3333 | 3079 | 2.45 | |||
| 21 | B2 | 3134 | 2895 | 130.10 | |||
| 22 | B2 | 1622 | 1499 | 4.62 | |||
| 23 | B2 | 1462 | 1350 | 1.37 | |||
| 24 | B2 | 1408 | 1300 | 0.12 | |||
| 25 | B2 | 1232 | 1138 | 117.52 | |||
| 26 | B2 | 980 | 905 | 0.09 | |||
| 27 | B2 | 849 | 784 | 1.73 |
| A | B | C |
|---|---|---|
| 0.27024 | 0.26612 | 0.14113 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 1.179 |
| C2 | 0.000 | 1.167 | 0.371 |
| C3 | 0.000 | 0.661 | -1.040 |
| C4 | 0.000 | -0.661 | -1.040 |
| C5 | 0.000 | -1.167 | 0.371 |
| H6 | 0.882 | 1.771 | 0.599 |
| H7 | -0.882 | 1.771 | 0.599 |
| H8 | -0.882 | -1.771 | 0.599 |
| H9 | 0.882 | -1.771 | 0.599 |
| H10 | 0.000 | 1.309 | -1.902 |
| H11 | 0.000 | -1.309 | -1.902 |
| O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.4189 | 2.3150 | 2.3150 | 1.4189 | 2.0614 | 2.0614 | 2.0614 | 2.0614 | 3.3475 | 3.3475 | C2 | 1.4189 | 1.4996 | 2.3091 | 2.3338 | 1.0930 | 1.0930 | 3.0755 | 3.0755 | 2.2781 | 3.3615 | C3 | 2.3150 | 1.4996 | 1.3211 | 2.3091 | 2.1674 | 2.1674 | 3.0620 | 3.0620 | 1.0788 | 2.1499 | C4 | 2.3150 | 2.3091 | 1.3211 | 1.4996 | 3.0620 | 3.0620 | 2.1674 | 2.1674 | 2.1499 | 1.0788 | C5 | 1.4189 | 2.3338 | 2.3091 | 1.4996 | 3.0755 | 3.0755 | 1.0930 | 1.0930 | 3.3615 | 2.2781 | H6 | 2.0614 | 1.0930 | 2.1674 | 3.0620 | 3.0755 | 1.7646 | 3.9564 | 3.5412 | 2.6923 | 4.0643 | H7 | 2.0614 | 1.0930 | 2.1674 | 3.0620 | 3.0755 | 1.7646 | 3.5412 | 3.9564 | 2.6923 | 4.0643 | H8 | 2.0614 | 3.0755 | 3.0620 | 2.1674 | 1.0930 | 3.9564 | 3.5412 | 1.7646 | 4.0643 | 2.6923 | H9 | 2.0614 | 3.0755 | 3.0620 | 2.1674 | 1.0930 | 3.5412 | 3.9564 | 1.7646 | 4.0643 | 2.6923 | H10 | 3.3475 | 2.2781 | 1.0788 | 2.1499 | 3.3615 | 2.6923 | 2.6923 | 4.0643 | 4.0643 | 2.6178 | H11 | 3.3475 | 3.3615 | 2.1499 | 1.0788 | 2.2781 | 4.0643 | 4.0643 | 2.6923 | 2.6923 | 2.6178 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 104.941 | O1 | C2 | H6 | 109.616 | |
| O1 | C2 | H7 | 109.616 | O1 | C5 | C4 | 104.941 | |
| O1 | C5 | H8 | 109.616 | O1 | C5 | H9 | 109.616 | |
| C2 | O1 | C5 | 110.649 | C2 | C3 | C4 | 109.735 | |
| C2 | C3 | H10 | 123.322 | C3 | C2 | H6 | 112.493 | |
| C3 | C2 | H7 | 112.493 | C3 | C4 | C5 | 109.735 | |
| C3 | C4 | H11 | 126.944 | C4 | C3 | H10 | 126.944 | |
| C4 | C5 | H8 | 112.493 | C4 | C5 | H9 | 112.493 | |
| C5 | C4 | H11 | 123.322 | H6 | C2 | H7 | 107.645 | |
| H8 | C5 | H9 | 107.645 |