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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -421.155286 |
| Energy at 298.15K | -421.163073 |
| HF Energy | -420.592251 |
| Nuclear repulsion energy | 113.281117 |
| 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' | 3172 | 2996 | 11.97 | |||
| 2 | A' | 3165 | 2990 | 19.48 | |||
| 3 | A' | 3078 | 2908 | 14.32 | |||
| 4 | A' | 2428 | 2294 | 84.74 | |||
| 5 | A' | 1498 | 1415 | 8.31 | |||
| 6 | A' | 1497 | 1414 | 4.68 | |||
| 7 | A' | 1346 | 1272 | 1.66 | |||
| 8 | A' | 1026 | 969 | 25.09 | |||
| 9 | A' | 977 | 923 | 23.74 | |||
| 10 | A' | 728 | 688 | 1.75 | |||
| 11 | A' | 680 | 643 | 2.59 | |||
| 12 | A' | 258 | 244 | 0.27 | |||
| 13 | A' | 194 | 183 | 0.08 | |||
| 14 | A" | 3172 | 2997 | 5.12 | |||
| 15 | A" | 3166 | 2991 | 0.53 | |||
| 16 | A" | 3081 | 2910 | 14.17 | |||
| 17 | A" | 1490 | 1408 | 5.41 | |||
| 18 | A" | 1483 | 1401 | 2.87 | |||
| 19 | A" | 1331 | 1257 | 0.93 | |||
| 20 | A" | 1044 | 986 | 24.65 | |||
| 21 | A" | 841 | 795 | 0.59 | |||
| 22 | A" | 740 | 699 | 8.90 | |||
| 23 | A" | 718 | 679 | 7.66 | |||
| 24 | A" | 179 | 170 | 0.01 |
| A | B | C |
|---|---|---|
| 0.53303 | 0.23367 | 0.17976 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | -0.038 | -0.667 | 0.000 |
| H2 | 1.352 | -0.938 | 0.000 |
| C3 | -0.038 | 0.530 | 1.417 |
| C4 | -0.038 | 0.530 | -1.417 |
| H5 | -1.023 | 0.986 | 1.490 |
| H6 | -1.023 | 0.986 | -1.490 |
| H7 | 0.150 | -0.006 | 2.345 |
| H8 | 0.150 | -0.006 | -2.345 |
| H9 | 0.706 | 1.316 | 1.302 |
| H10 | 0.706 | 1.316 | -1.302 |
| P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| P1 | 1.4159 | 1.8547 | 1.8547 | 2.4341 | 2.4341 | 2.4434 | 2.4434 | 2.4857 | 2.4857 | H2 | 1.4159 | 2.4682 | 2.4682 | 3.4006 | 3.4006 | 2.7948 | 2.7948 | 2.6813 | 2.6813 | C3 | 1.8547 | 2.4682 | 2.8335 | 1.0886 | 3.1034 | 1.0878 | 3.8041 | 1.0879 | 2.9257 | C4 | 1.8547 | 2.4682 | 2.8335 | 3.1034 | 1.0886 | 3.8041 | 1.0878 | 2.9257 | 1.0879 | H5 | 2.4341 | 3.4006 | 1.0886 | 3.1034 | 2.9808 | 1.7579 | 4.1314 | 1.7704 | 3.3006 | H6 | 2.4341 | 3.4006 | 3.1034 | 1.0886 | 2.9808 | 4.1314 | 1.7579 | 3.3006 | 1.7704 | H7 | 2.4434 | 2.7948 | 1.0878 | 3.8041 | 1.7579 | 4.1314 | 4.6895 | 1.7729 | 3.9181 | H8 | 2.4434 | 2.7948 | 3.8041 | 1.0878 | 4.1314 | 1.7579 | 4.6895 | 3.9181 | 1.7729 | H9 | 2.4857 | 2.6813 | 1.0879 | 2.9257 | 1.7704 | 3.3006 | 1.7729 | 3.9181 | 2.6033 | H10 | 2.4857 | 2.6813 | 2.9257 | 1.0879 | 3.3006 | 1.7704 | 3.9181 | 1.7729 | 2.6033 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| P1 | C3 | H5 | 108.782 | P1 | C3 | H7 | 109.504 | |
| P1 | C3 | H9 | 112.666 | P1 | C4 | H6 | 108.782 | |
| P1 | C4 | H8 | 109.504 | P1 | C4 | H10 | 112.666 | |
| H2 | P1 | C3 | 97.083 | H2 | P1 | C4 | 97.083 | |
| C3 | P1 | C4 | 99.615 | H5 | C3 | H7 | 107.747 | |
| H5 | C3 | H9 | 108.869 | H6 | C4 | H8 | 107.747 | |
| H6 | C4 | H10 | 108.869 | H7 | C3 | H9 | 109.150 | |
| H8 | C4 | H10 | 109.150 |