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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 | -115.429197 |
| Energy at 298.15K | -115.432469 |
| HF Energy | -115.160942 |
| Nuclear repulsion energy | 63.207601 |
| 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 | 3397 | 3161 | 0.44 | |||
| 2 | A1 | 3171 | 2951 | 30.89 | |||
| 3 | A1 | 1735 | 1614 | 11.22 | |||
| 4 | A1 | 1604 | 1493 | 0.99 | |||
| 5 | A1 | 1153 | 1073 | 0.72 | |||
| 6 | A1 | 954 | 888 | 2.48 | |||
| 7 | A2 | 1072 | 998 | 0.00 | |||
| 8 | A2 | 902 | 839 | 0.00 | |||
| 9 | B1 | 3251 | 3025 | 36.73 | |||
| 10 | B1 | 1147 | 1067 | 3.00 | |||
| 11 | B1 | 663 | 617 | 101.87 | |||
| 12 | B2 | 3345 | 3113 | 0.06 | |||
| 13 | B2 | 1159 | 1078 | 4.53 | |||
| 14 | B2 | 1129 | 1050 | 63.22 | |||
| 15 | B2 | 747 | 695 | 9.57 |
| A | B | C |
|---|---|---|
| 1.00324 | 0.70377 | 0.45101 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.886 |
| C2 | 0.000 | 0.650 | -0.511 |
| C3 | 0.000 | -0.650 | -0.511 |
| H4 | 0.000 | 1.570 | -1.059 |
| H5 | 0.000 | -1.570 | -1.059 |
| H6 | 0.916 | 0.000 | 1.466 |
| H7 | -0.916 | 0.000 | 1.466 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5409 | 1.5409 | 2.4992 | 2.4992 | 1.0840 | 1.0840 | C2 | 1.5409 | 1.3005 | 1.0702 | 2.2865 | 2.2740 | 2.2740 | C3 | 1.5409 | 1.3005 | 2.2865 | 1.0702 | 2.2740 | 2.2740 | H4 | 2.4992 | 1.0702 | 2.2865 | 3.1392 | 3.1111 | 3.1111 | H5 | 2.4992 | 2.2865 | 1.0702 | 3.1392 | 3.1111 | 3.1111 | H6 | 1.0840 | 2.2740 | 2.2740 | 3.1111 | 3.1111 | 1.8310 | H7 | 1.0840 | 2.2740 | 2.2740 | 3.1111 | 3.1111 | 1.8310 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 65.039 | C1 | C2 | H4 | 145.750 | |
| C1 | C3 | C2 | 65.039 | C1 | C3 | H5 | 145.750 | |
| C2 | C1 | C3 | 49.922 | C2 | C1 | H6 | 119.043 | |
| C2 | C1 | H7 | 119.043 | C2 | C3 | H5 | 149.211 | |
| C3 | C1 | H6 | 119.043 | C3 | C1 | H7 | 119.043 | |
| C3 | C2 | H4 | 149.211 | H6 | C1 | H7 | 115.246 |