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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 | 2A2 |
| hartrees | |
|---|---|
| Energy at 0K | -194.043598 |
| Energy at 298.15K | -194.050814 |
| HF Energy | -193.409390 |
| Nuclear repulsion energy | 163.284503 |
| 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 | 3270 | 3108 | 10.28 | |||
| 2 | A1 | 3238 | 3077 | 4.16 | |||
| 3 | A1 | 3075 | 2922 | 35.16 | |||
| 4 | A1 | 1539 | 1463 | 0.43 | |||
| 5 | A1 | 1529 | 1453 | 4.84 | |||
| 6 | A1 | 1309 | 1244 | 0.30 | |||
| 7 | A1 | 1143 | 1086 | 2.46 | |||
| 8 | A1 | 1063 | 1010 | 0.00 | |||
| 9 | A1 | 939 | 892 | 1.48 | |||
| 10 | A1 | 822 | 782 | 0.00 | |||
| 11 | A2 | 3098 | 2944 | 0.00 | |||
| 12 | A2 | 1251 | 1189 | 0.00 | |||
| 13 | A2 | 1020 | 969 | 0.00 | |||
| 14 | A2 | 649 | 617 | 0.00 | |||
| 15 | A2 | 67 | 64 | 0.00 | |||
| 16 | B1 | 3118 | 2963 | 37.06 | |||
| 17 | B1 | 1177 | 1118 | 3.01 | |||
| 18 | B1 | 966 | 918 | 6.83 | |||
| 19 | B1 | 820 | 779 | 2.31 | |||
| 20 | B1 | 614 | 583 | 84.00 | |||
| 21 | B1 | 451 | 428 | 4.90 | |||
| 22 | B2 | 3257 | 3095 | 13.20 | |||
| 23 | B2 | 3064 | 2911 | 29.60 | |||
| 24 | B2 | 1507 | 1432 | 1.52 | |||
| 25 | B2 | 1398 | 1329 | 16.57 | |||
| 26 | B2 | 1327 | 1261 | 1.47 | |||
| 27 | B2 | 1305 | 1240 | 2.85 | |||
| 28 | B2 | 1066 | 1013 | 0.41 | |||
| 29 | B2 | 916 | 871 | 20.33 | |||
| 30 | B2 | 728 | 692 | 0.16 |
| A | B | C |
|---|---|---|
| 0.26390 | 0.25217 | 0.13539 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 1.161 |
| C2 | 0.000 | 1.302 | 0.569 |
| C3 | 0.000 | -1.302 | 0.569 |
| C4 | 0.000 | 0.810 | -1.005 |
| C5 | 0.000 | -0.810 | -1.005 |
| H6 | 0.000 | 0.000 | 2.576 |
| H7 | 0.000 | 2.324 | 0.911 |
| H8 | 0.000 | -2.324 | 0.911 |
| H9 | 0.891 | 1.149 | -1.534 |
| H10 | -0.891 | 1.149 | -1.534 |
| H11 | 0.891 | -1.149 | -1.534 |
| H12 | -0.891 | -1.149 | -1.534 |
| C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4297 | 1.4297 | 2.3126 | 2.3126 | 1.4147 | 2.3378 | 2.3378 | 3.0626 | 3.0626 | 3.0626 | 3.0626 | C2 | 1.4297 | 2.6031 | 1.6495 | 2.6341 | 2.3915 | 1.0784 | 3.6421 | 2.2898 | 2.2898 | 3.3504 | 3.3504 | C3 | 1.4297 | 2.6031 | 2.6341 | 1.6495 | 2.3915 | 3.6421 | 1.0784 | 3.3504 | 3.3504 | 2.2898 | 2.2898 | C4 | 2.3126 | 1.6495 | 2.6341 | 1.6203 | 3.6713 | 2.4424 | 3.6739 | 1.0903 | 1.0903 | 2.2164 | 2.2164 | C5 | 2.3126 | 2.6341 | 1.6495 | 1.6203 | 3.6713 | 3.6739 | 2.4424 | 2.2164 | 2.2164 | 1.0903 | 1.0903 | H6 | 1.4147 | 2.3915 | 2.3915 | 3.6713 | 3.6713 | 2.8590 | 2.8590 | 4.3597 | 4.3597 | 4.3597 | 4.3597 | H7 | 2.3378 | 1.0784 | 3.6421 | 2.4424 | 3.6739 | 2.8590 | 4.6489 | 2.8559 | 2.8559 | 4.3405 | 4.3405 | H8 | 2.3378 | 3.6421 | 1.0784 | 3.6739 | 2.4424 | 2.8590 | 4.6489 | 4.3405 | 4.3405 | 2.8559 | 2.8559 | H9 | 3.0626 | 2.2898 | 3.3504 | 1.0903 | 2.2164 | 4.3597 | 2.8559 | 4.3405 | 1.7817 | 2.2981 | 2.9079 | H10 | 3.0626 | 2.2898 | 3.3504 | 1.0903 | 2.2164 | 4.3597 | 2.8559 | 4.3405 | 1.7817 | 2.9079 | 2.2981 | H11 | 3.0626 | 3.3504 | 2.2898 | 2.2164 | 1.0903 | 4.3597 | 4.3405 | 2.8559 | 2.2981 | 2.9079 | 1.7817 | H12 | 3.0626 | 3.3504 | 2.2898 | 2.2164 | 1.0903 | 4.3597 | 4.3405 | 2.8559 | 2.9079 | 2.2981 | 1.7817 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 97.108 | C1 | C2 | H7 | 137.085 | |
| C1 | C3 | C5 | 97.108 | C1 | C3 | H8 | 137.085 | |
| C2 | C1 | C3 | 131.117 | C2 | C1 | H6 | 114.441 | |
| C2 | C4 | C5 | 107.334 | C2 | C4 | H9 | 111.767 | |
| C2 | C4 | H10 | 111.767 | C3 | C1 | H6 | 114.441 | |
| C3 | C5 | C4 | 107.334 | C3 | C5 | H11 | 111.767 | |
| C3 | C5 | H12 | 111.767 | C4 | C2 | H7 | 125.807 | |
| C4 | C5 | H11 | 108.111 | C4 | C5 | H12 | 108.111 | |
| C5 | C3 | H8 | 125.807 | C5 | C4 | H9 | 108.111 | |
| C5 | C4 | H10 | 108.111 | H9 | C4 | H10 | 109.592 | |
| H11 | C5 | H12 | 109.592 |