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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 | -195.920833 |
| Energy at 298.15K | -195.931658 |
| HF Energy | -195.145331 |
| Nuclear repulsion energy | 183.293980 |
| 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 | 3164 | 3027 | 10.93 | |||
| 2 | A | 3146 | 3010 | 35.01 | |||
| 3 | A | 3054 | 2922 | 34.83 | |||
| 4 | A | 1542 | 1475 | 0.39 | |||
| 5 | A | 1504 | 1439 | 5.31 | |||
| 6 | A | 1436 | 1374 | 0.07 | |||
| 7 | A | 1377 | 1317 | 1.00 | |||
| 8 | A | 1103 | 1055 | 0.32 | |||
| 9 | A | 1058 | 1012 | 5.25 | |||
| 10 | A | 972 | 930 | 11.46 | |||
| 11 | A | 703 | 673 | 1.68 | |||
| 12 | A | 350 | 335 | 0.04 | |||
| 13 | A | 3245 | 3104 | 0.00 | |||
| 14 | A | 3129 | 2994 | 0.00 | |||
| 15 | A | 1482 | 1418 | 0.00 | |||
| 16 | A | 1191 | 1140 | 0.00 | |||
| 17 | A | 1068 | 1021 | 0.00 | |||
| 18 | A | 899 | 860 | 0.00 | |||
| 19 | A | 333 | 319 | 0.00 | |||
| 20 | A | 222 | 212 | 0.00 | |||
| 21 | A | 3156 | 3020 | 17.28 | |||
| 22 | A | 3132 | 2996 | 57.13 | |||
| 23 | A | 1500 | 1435 | 5.40 | |||
| 24 | A | 1467 | 1404 | 3.11 | |||
| 25 | A | 1172 | 1122 | 4.01 | |||
| 26 | A | 1084 | 1037 | 0.45 | |||
| 27 | A | 884 | 846 | 6.22 | |||
| 28 | A | 394 | 377 | 0.78 | |||
| 29 | A | 251 | 240 | 0.00 | |||
| 30 | A | 3258 | 3116 | 21.94 | |||
| 31 | A | 3144 | 3008 | 15.28 | |||
| 32 | A | 3050 | 2918 | 32.11 | |||
| 33 | A | 1495 | 1430 | 3.26 | |||
| 34 | A | 1431 | 1369 | 5.07 | |||
| 35 | A | 1343 | 1285 | 0.48 | |||
| 36 | A | 979 | 937 | 0.61 | |||
| 37 | A | 964 | 922 | 0.02 | |||
| 38 | A | 791 | 757 | 0.07 | |||
| 39 | A | 359 | 343 | 0.91 |
| A | B | C |
|---|---|---|
| 0.20285 | 0.17148 | 0.12573 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.153 |
| C2 | 0.762 | 0.000 | -1.158 |
| C3 | -0.762 | 0.000 | -1.158 |
| C4 | 0.000 | 1.280 | 0.974 |
| C5 | 0.000 | -1.280 | 0.974 |
| H6 | 1.272 | 0.922 | -1.460 |
| H7 | 1.272 | -0.922 | -1.460 |
| H8 | -1.272 | -0.922 | -1.460 |
| H9 | -1.272 | 0.922 | -1.460 |
| H10 | -0.895 | 1.333 | 1.623 |
| H11 | -0.895 | -1.333 | 1.623 |
| H12 | 0.895 | -1.333 | 1.623 |
| H13 | 0.895 | 1.333 | 1.623 |
| H14 | 0.000 | 2.172 | 0.322 |
| H15 | 0.000 | -2.172 | 0.322 |
| C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5162 | 1.5162 | 1.5211 | 1.5211 | 2.2510 | 2.2510 | 2.2510 | 2.2510 | 2.1765 | 2.1765 | 2.1765 | 2.1765 | 2.1790 | 2.1790 | C2 | 1.5162 | 1.5230 | 2.6011 | 2.6011 | 1.0959 | 1.0959 | 2.2527 | 2.2527 | 3.5005 | 3.5005 | 3.0867 | 3.0867 | 2.7372 | 2.7372 | C3 | 1.5162 | 1.5230 | 2.6011 | 2.6011 | 2.2527 | 2.2527 | 1.0959 | 1.0959 | 3.0867 | 3.0867 | 3.5005 | 3.5005 | 2.7372 | 2.7372 | C4 | 1.5211 | 2.6011 | 2.6011 | 2.5606 | 2.7691 | 3.5198 | 3.5198 | 2.7691 | 1.1065 | 2.8370 | 2.8370 | 1.1065 | 1.1047 | 3.5137 | C5 | 1.5211 | 2.6011 | 2.6011 | 2.5606 | 3.5198 | 2.7691 | 2.7691 | 3.5198 | 2.8370 | 1.1065 | 1.1065 | 2.8370 | 3.5137 | 1.1047 | H6 | 2.2510 | 1.0959 | 2.2527 | 2.7691 | 3.5198 | 1.8439 | 3.1415 | 2.5435 | 3.7898 | 4.3905 | 3.8373 | 3.1322 | 2.5212 | 3.7905 | H7 | 2.2510 | 1.0959 | 2.2527 | 3.5198 | 2.7691 | 1.8439 | 2.5435 | 3.1415 | 4.3905 | 3.7898 | 3.1322 | 3.8373 | 3.7905 | 2.5212 | H8 | 2.2510 | 2.2527 | 1.0959 | 3.5198 | 2.7691 | 3.1415 | 2.5435 | 1.8439 | 3.8373 | 3.1322 | 3.7898 | 4.3905 | 3.7905 | 2.5212 | H9 | 2.2510 | 2.2527 | 1.0959 | 2.7691 | 3.5198 | 2.5435 | 3.1415 | 1.8439 | 3.1322 | 3.8373 | 4.3905 | 3.7898 | 2.5212 | 3.7905 | H10 | 2.1765 | 3.5005 | 3.0867 | 1.1065 | 2.8370 | 3.7898 | 4.3905 | 3.8373 | 3.1322 | 2.6651 | 3.2103 | 1.7897 | 1.7879 | 3.8440 | H11 | 2.1765 | 3.5005 | 3.0867 | 2.8370 | 1.1065 | 4.3905 | 3.7898 | 3.1322 | 3.8373 | 2.6651 | 1.7897 | 3.2103 | 3.8440 | 1.7879 | H12 | 2.1765 | 3.0867 | 3.5005 | 2.8370 | 1.1065 | 3.8373 | 3.1322 | 3.7898 | 4.3905 | 3.2103 | 1.7897 | 2.6651 | 3.8440 | 1.7879 | H13 | 2.1765 | 3.0867 | 3.5005 | 1.1065 | 2.8370 | 3.1322 | 3.8373 | 4.3905 | 3.7898 | 1.7897 | 3.2103 | 2.6651 | 1.7879 | 3.8440 | H14 | 2.1790 | 2.7372 | 2.7372 | 1.1047 | 3.5137 | 2.5212 | 3.7905 | 3.7905 | 2.5212 | 1.7879 | 3.8440 | 3.8440 | 1.7879 | 4.3448 | H15 | 2.1790 | 2.7372 | 2.7372 | 3.5137 | 1.1047 | 3.7905 | 2.5212 | 2.5212 | 3.7905 | 3.8440 | 1.7879 | 1.7879 | 3.8440 | 4.3448 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 59.851 | C1 | C2 | H6 | 118.129 | |
| C1 | C2 | H7 | 118.129 | C1 | C3 | C2 | 59.851 | |
| C1 | C3 | H8 | 118.129 | C1 | C3 | H9 | 118.129 | |
| C1 | C4 | H10 | 110.871 | C1 | C4 | H13 | 110.871 | |
| C1 | C4 | H14 | 111.181 | C1 | C5 | H11 | 110.871 | |
| C1 | C5 | H12 | 110.871 | C1 | C5 | H15 | 111.181 | |
| C2 | C1 | C3 | 60.297 | C2 | C1 | C4 | 117.831 | |
| C2 | C1 | C5 | 117.831 | C2 | C3 | H8 | 117.746 | |
| C2 | C3 | H9 | 117.746 | C3 | C1 | C4 | 117.831 | |
| C3 | C1 | C5 | 117.831 | C3 | C2 | H6 | 117.746 | |
| C3 | C2 | H7 | 117.746 | C4 | C1 | C5 | 114.647 | |
| H6 | C2 | H7 | 114.549 | H8 | C3 | H9 | 114.549 | |
| H10 | C4 | H13 | 107.946 | H10 | C4 | H14 | 107.917 | |
| H11 | C5 | H12 | 107.946 | H11 | C5 | H15 | 107.917 | |
| H12 | C5 | H15 | 107.917 | H13 | C4 | H14 | 107.917 |
Electronic state