| |
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 | D3H | 1A1' |
| hartrees | |
|---|---|
| Energy at 0K | -117.546021 |
| Energy at 298.15K | -117.552431 |
| HF Energy | -117.068702 |
| Nuclear repulsion energy | 75.732253 |
| 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' | 3216 | 3035 | ||||
| 2 | A1' | 1578 | 1489 | ||||
| 3 | A1' | 1244 | 1174 | ||||
| 4 | A1" | 1195 | 1128 | ||||
| 5 | A2' | 1115 | 1052 | ||||
| 6 | A2" | 3310 | 3124 | ||||
| 7 | A2" | 874 | 825 | ||||
| 8 | E' | 3205 | 3025 | ||||
| 8 | E' | 3205 | 3025 | ||||
| 9 | E' | 1525 | 1439 | ||||
| 9 | E' | 1524 | 1439 | ||||
| 10 | E' | 1111 | 1048 | ||||
| 10 | E' | 1110 | 1048 | ||||
| 11 | E' | 915 | 864 | ||||
| 11 | E' | 915 | 864 | ||||
| 12 | E" | 3292 | 3107 | ||||
| 12 | E" | 3292 | 3107 | ||||
| 13 | E" | 1248 | 1178 | ||||
| 13 | E" | 1248 | 1178 | ||||
| 14 | E" | 759 | 717 | ||||
| 14 | E" | 759 | 716 |
| A | B | C |
|---|---|---|
| 0.67251 | 0.67251 | 0.41998 |
Point Group is D3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.871 | 0.000 |
| C2 | 0.754 | -0.435 | 0.000 |
| C3 | -0.754 | -0.435 | 0.000 |
| H4 | 0.000 | 1.458 | 0.909 |
| H5 | 1.262 | -0.729 | 0.909 |
| H6 | -1.262 | -0.729 | 0.909 |
| H7 | 0.000 | 1.458 | -0.909 |
| H8 | 1.262 | -0.729 | -0.909 |
| H9 | -1.262 | -0.729 | -0.909 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5081 | 1.5081 | 1.0821 | 2.2312 | 2.2312 | 1.0821 | 2.2312 | 2.2312 | C2 | 1.5081 | 1.5081 | 2.2312 | 1.0821 | 2.2312 | 2.2312 | 1.0821 | 2.2312 | C3 | 1.5081 | 1.5081 | 2.2312 | 2.2312 | 1.0821 | 2.2312 | 2.2312 | 1.0821 | H4 | 1.0821 | 2.2312 | 2.2312 | 2.5247 | 2.5247 | 1.8182 | 3.1112 | 3.1112 | H5 | 2.2312 | 1.0821 | 2.2312 | 2.5247 | 2.5247 | 3.1112 | 1.8182 | 3.1112 | H6 | 2.2312 | 2.2312 | 1.0821 | 2.5247 | 2.5247 | 3.1112 | 3.1112 | 1.8182 | H7 | 1.0821 | 2.2312 | 2.2312 | 1.8182 | 3.1112 | 3.1112 | 2.5247 | 2.5247 | H8 | 2.2312 | 1.0821 | 2.2312 | 3.1112 | 1.8182 | 3.1112 | 2.5247 | 2.5247 | H9 | 2.2312 | 2.2312 | 1.0821 | 3.1112 | 3.1112 | 1.8182 | 2.5247 | 2.5247 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 60.000 | C1 | C2 | H5 | 118.018 | |
| C1 | C2 | H8 | 118.018 | C1 | C3 | C2 | 60.000 | |
| C1 | C3 | H6 | 118.018 | C1 | C3 | H9 | 118.018 | |
| C2 | C1 | C3 | 60.000 | C2 | C1 | H4 | 118.018 | |
| C2 | C1 | H7 | 118.018 | C2 | C3 | H6 | 118.018 | |
| C2 | C3 | H9 | 118.018 | C3 | C1 | H4 | 118.018 | |
| C3 | C1 | H7 | 118.018 | C3 | C2 | H5 | 118.018 | |
| C3 | C2 | H8 | 118.018 | H4 | C1 | H7 | 114.304 | |
| H5 | C2 | H8 | 114.304 | H6 | C3 | H9 | 114.304 |