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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 | -116.267523 |
| Energy at 298.15K | -116.270737 |
| HF Energy | -115.833073 |
| Nuclear repulsion energy | 63.738151 |
| 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 | 3389 | 3193 | 0.11 | |||
| 2 | A1 | 3143 | 2962 | 57.17 | |||
| 3 | A1 | 1753 | 1652 | 19.39 | |||
| 4 | A1 | 1579 | 1488 | 3.07 | |||
| 5 | A1 | 1202 | 1132 | 0.01 | |||
| 6 | A1 | 958 | 902 | 4.36 | |||
| 7 | A2 | 1041 | 981 | 0.00 | |||
| 8 | A2 | 825 | 777 | 0.00 | |||
| 9 | B1 | 3216 | 3031 | 43.42 | |||
| 10 | B1 | 1142 | 1076 | 1.79 | |||
| 11 | B1 | 568 | 535 | 101.72 | |||
| 12 | B2 | 3343 | 3150 | 0.10 | |||
| 13 | B2 | 1121 | 1057 | 26.75 | |||
| 14 | B2 | 1079 | 1017 | 28.00 | |||
| 15 | B2 | 818 | 771 | 16.88 |
| A | B | C |
|---|---|---|
| 1.00092 | 0.73091 | 0.46107 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.863 |
| C2 | 0.000 | 0.650 | -0.501 |
| C3 | 0.000 | -0.650 | -0.501 |
| H4 | 0.000 | 1.579 | -1.040 |
| H5 | 0.000 | -1.579 | -1.040 |
| H6 | 0.911 | 0.000 | 1.456 |
| H7 | -0.911 | 0.000 | 1.456 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5107 | 1.5107 | 2.4727 | 2.4727 | 1.0871 | 1.0871 | C2 | 1.5107 | 1.3002 | 1.0742 | 2.2936 | 2.2545 | 2.2545 | C3 | 1.5107 | 1.3002 | 2.2936 | 1.0742 | 2.2545 | 2.2545 | H4 | 2.4727 | 1.0742 | 2.2936 | 3.1584 | 3.0910 | 3.0910 | H5 | 2.4727 | 2.2936 | 1.0742 | 3.1584 | 3.0910 | 3.0910 | H6 | 1.0871 | 2.2545 | 2.2545 | 3.0910 | 3.0910 | 1.8216 | H7 | 1.0871 | 2.2545 | 2.2545 | 3.0910 | 3.0910 | 1.8216 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 64.512 | C1 | C2 | H4 | 145.610 | |
| C1 | C3 | C2 | 64.512 | C1 | C3 | H5 | 145.610 | |
| C2 | C1 | C3 | 50.977 | C2 | C1 | H6 | 119.524 | |
| C2 | C1 | H7 | 119.524 | C2 | C3 | H5 | 149.878 | |
| C3 | C1 | H6 | 119.524 | C3 | C1 | H7 | 119.524 | |
| C3 | C2 | H4 | 149.878 | H6 | C1 | H7 | 113.826 |
Electronic state