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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 | -155.429332 |
| Energy at 298.15K | -155.435574 |
| HF Energy | -154.898541 |
| Nuclear repulsion energy | 113.278891 |
| 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 | 3268 | 3079 | 21.47 | |||
| 2 | A1 | 3117 | 2937 | 34.51 | |||
| 3 | A1 | 1647 | 1552 | 0.34 | |||
| 4 | A1 | 1555 | 1465 | 0.01 | |||
| 5 | A1 | 1262 | 1189 | 1.63 | |||
| 6 | A1 | 1172 | 1104 | 0.08 | |||
| 7 | A1 | 1042 | 982 | 0.01 | |||
| 8 | A1 | 935 | 881 | 1.24 | |||
| 9 | A2 | 3167 | 2984 | 0.00 | |||
| 10 | A2 | 1204 | 1135 | 0.00 | |||
| 11 | A2 | 1068 | 1006 | 0.00 | |||
| 12 | A2 | 910 | 858 | 0.00 | |||
| 13 | A2 | 298 | 281 | 0.00 | |||
| 14 | B1 | 3179 | 2995 | 45.29 | |||
| 15 | B1 | 1134 | 1069 | 4.28 | |||
| 16 | B1 | 902 | 850 | 12.14 | |||
| 17 | B1 | 658 | 620 | 48.31 | |||
| 18 | B2 | 3238 | 3051 | 12.87 | |||
| 19 | B2 | 3113 | 2933 | 32.62 | |||
| 20 | B2 | 1533 | 1444 | 0.14 | |||
| 21 | B2 | 1362 | 1284 | 12.09 | |||
| 22 | B2 | 1270 | 1196 | 3.58 | |||
| 23 | B2 | 942 | 888 | 11.11 | |||
| 24 | B2 | 860 | 810 | 1.32 |
| A | B | C |
|---|---|---|
| 0.43235 | 0.41116 | 0.22901 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.673 | 0.811 |
| C2 | 0.000 | -0.673 | 0.811 |
| C3 | 0.000 | 0.782 | -0.697 |
| C4 | 0.000 | -0.782 | -0.697 |
| H5 | 0.000 | 1.422 | 1.598 |
| H6 | 0.000 | -1.422 | 1.598 |
| H7 | 0.889 | 1.239 | -1.142 |
| H8 | -0.889 | -1.239 | -1.142 |
| H9 | -0.889 | 1.239 | -1.142 |
| H10 | 0.889 | -1.239 | -1.142 |
| C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3454 | 1.5118 | 2.0951 | 1.0865 | 2.2378 | 2.2199 | 2.8744 | 2.2199 | 2.8744 | C2 | 1.3454 | 2.0951 | 1.5118 | 2.2378 | 1.0865 | 2.8744 | 2.2199 | 2.8744 | 2.2199 | C3 | 1.5118 | 2.0951 | 1.5638 | 2.3819 | 3.1816 | 1.0949 | 2.2526 | 1.0949 | 2.2526 | C4 | 2.0951 | 1.5118 | 1.5638 | 3.1816 | 2.3819 | 2.2526 | 1.0949 | 2.2526 | 1.0949 | H5 | 1.0865 | 2.2378 | 2.3819 | 3.1816 | 2.8448 | 2.8864 | 3.9219 | 2.8864 | 3.9219 | H6 | 2.2378 | 1.0865 | 3.1816 | 2.3819 | 2.8448 | 3.9219 | 2.8864 | 3.9219 | 2.8864 | H7 | 2.2199 | 2.8744 | 1.0949 | 2.2526 | 2.8864 | 3.9219 | 3.0506 | 1.7790 | 2.4782 | H8 | 2.8744 | 2.2199 | 2.2526 | 1.0949 | 3.9219 | 2.8864 | 3.0506 | 2.4782 | 1.7790 | H9 | 2.2199 | 2.8744 | 1.0949 | 2.2526 | 2.8864 | 3.9219 | 1.7790 | 2.4782 | 3.0506 | H10 | 2.8744 | 2.2199 | 2.2526 | 1.0949 | 3.9219 | 2.8864 | 2.4782 | 1.7790 | 3.0506 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C4 | 94.142 | C1 | C2 | H6 | 133.632 | |
| C1 | C3 | C4 | 85.858 | C1 | C3 | H7 | 115.855 | |
| C1 | C3 | H9 | 115.855 | C2 | C1 | C3 | 94.142 | |
| C2 | C1 | H5 | 133.632 | C2 | C4 | C3 | 85.858 | |
| C2 | C4 | H8 | 115.855 | C2 | C4 | H10 | 115.855 | |
| C3 | C1 | H5 | 132.226 | C3 | C4 | H8 | 114.682 | |
| C3 | C4 | H10 | 114.682 | C4 | C2 | H6 | 132.226 | |
| C4 | C3 | H7 | 114.682 | C4 | C3 | H9 | 114.682 | |
| H7 | C3 | H9 | 108.661 | H8 | C4 | H10 | 108.661 |
Electronic state