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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 | -227.188740 |
| Energy at 298.15K | -227.195702 |
| HF Energy | -226.921817 |
| Nuclear repulsion energy | 169.958295 |
| 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' | 3561 | 3166 | 0.36 | |||
| 2 | A' | 3434 | 3052 | 17.94 | |||
| 3 | A' | 3329 | 2959 | 3.61 | |||
| 4 | A' | 1779 | 1582 | 0.12 | |||
| 5 | A' | 1726 | 1535 | 0.08 | |||
| 6 | A' | 1519 | 1350 | 4.09 | |||
| 7 | A' | 1284 | 1141 | 0.88 | |||
| 8 | A' | 1192 | 1060 | 0.02 | |||
| 9 | A' | 1102 | 980 | 9.86 | |||
| 10 | A' | 1076 | 957 | 2.65 | |||
| 11 | A' | 991 | 881 | 0.11 | |||
| 12 | A' | 778 | 692 | 2.23 | |||
| 13 | A' | 721 | 641 | 10.18 | |||
| 14 | A' | 83 | 74 | 5.64 | |||
| 15 | A" | 3532 | 3139 | 8.55 | |||
| 16 | A" | 3431 | 3050 | 0.46 | |||
| 17 | A" | 3325 | 2956 | 25.02 | |||
| 18 | A" | 1718 | 1527 | 8.63 | |||
| 19 | A" | 1490 | 1324 | 0.32 | |||
| 20 | A" | 1430 | 1271 | 0.56 | |||
| 21 | A" | 1306 | 1161 | 0.13 | |||
| 22 | A" | 1279 | 1137 | 19.40 | |||
| 23 | A" | 1126 | 1001 | 0.06 | |||
| 24 | A" | 1015 | 902 | 0.01 | |||
| 25 | A" | 1013 | 901 | 0.14 | |||
| 26 | A" | 850 | 756 | 0.08 | |||
| 27 | A" | 400 | 355 | 0.00 |
| A | B | C |
|---|---|---|
| 0.26098 | 0.24484 | 0.13331 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.156 | -1.242 | 0.000 |
| C2 | -0.031 | -0.377 | 1.181 |
| C3 | -0.031 | 1.080 | 0.673 |
| C4 | -0.031 | 1.080 | -0.673 |
| C5 | -0.031 | -0.377 | -1.181 |
| H6 | 0.793 | -0.576 | 1.905 |
| H7 | -0.993 | -0.622 | 1.697 |
| H8 | -0.993 | -0.622 | -1.697 |
| H9 | 0.793 | -0.576 | -1.905 |
| H10 | -0.046 | 1.949 | 1.345 |
| H11 | -0.046 | 1.949 | -1.345 |
| O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.4752 | 2.4248 | 2.4248 | 1.4752 | 2.1163 | 2.1409 | 2.1409 | 2.1163 | 3.4683 | 3.4683 | C2 | 1.4752 | 1.5436 | 2.3582 | 2.3615 | 1.1153 | 1.1184 | 3.0443 | 3.2003 | 2.3322 | 3.4337 | C3 | 2.4248 | 1.5436 | 1.3460 | 2.3582 | 2.2231 | 2.2073 | 3.0727 | 3.1735 | 1.0982 | 2.1968 | C4 | 2.4248 | 2.3582 | 1.3460 | 1.5436 | 3.1735 | 3.0727 | 2.2073 | 2.2231 | 2.1968 | 1.0982 | C5 | 1.4752 | 2.3615 | 2.3582 | 1.5436 | 3.2003 | 3.0443 | 1.1184 | 1.1153 | 3.4337 | 2.3322 | H6 | 2.1163 | 1.1153 | 2.2231 | 3.1735 | 3.2003 | 1.7980 | 4.0211 | 3.8105 | 2.7192 | 4.2003 | H7 | 2.1409 | 1.1184 | 2.2073 | 3.0727 | 3.0443 | 1.7980 | 3.3949 | 4.0211 | 2.7628 | 4.0943 | H8 | 2.1409 | 3.0443 | 3.0727 | 2.2073 | 1.1184 | 4.0211 | 3.3949 | 1.7980 | 4.0943 | 2.7628 | H9 | 2.1163 | 3.2003 | 3.1735 | 2.2231 | 1.1153 | 3.8105 | 4.0211 | 1.7980 | 4.2003 | 2.7192 | H10 | 3.4683 | 2.3322 | 1.0982 | 2.1968 | 3.4337 | 2.7192 | 2.7628 | 4.0943 | 4.2003 | 2.6894 | H11 | 3.4683 | 3.4337 | 2.1968 | 1.0982 | 2.3322 | 4.2003 | 4.0943 | 2.7628 | 2.7192 | 2.6894 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 106.859 | O1 | C2 | H6 | 108.763 | |
| O1 | C2 | H7 | 110.516 | O1 | C5 | C4 | 106.859 | |
| O1 | C5 | H8 | 110.516 | O1 | C5 | H9 | 108.763 | |
| C2 | O1 | C5 | 106.333 | C2 | C3 | C4 | 109.204 | |
| C2 | C3 | H10 | 123.079 | C3 | C2 | H6 | 112.467 | |
| C3 | C2 | H7 | 111.028 | C3 | C4 | C5 | 109.204 | |
| C3 | C4 | H11 | 127.710 | C4 | C3 | H10 | 127.710 | |
| C4 | C5 | H8 | 111.028 | C4 | C5 | H9 | 112.467 | |
| C5 | C4 | H11 | 123.079 | H6 | C2 | H7 | 107.213 | |
| H8 | C5 | H9 | 107.213 |