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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 | -116.233213 |
| Energy at 298.15K | -116.236418 |
| HF Energy | -115.821507 |
| Nuclear repulsion energy | 63.631110 |
| 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 | 3342 | 3182 | 0.00 | |||
| 2 | A1 | 3094 | 2947 | 56.11 | |||
| 3 | A1 | 1743 | 1660 | 13.33 | |||
| 4 | A1 | 1570 | 1495 | 3.13 | |||
| 5 | A1 | 1204 | 1147 | 0.47 | |||
| 6 | A1 | 954 | 909 | 3.41 | |||
| 7 | A2 | 1039 | 989 | 0.00 | |||
| 8 | A2 | 822 | 783 | 0.00 | |||
| 9 | B1 | 3159 | 3008 | 53.03 | |||
| 10 | B1 | 1138 | 1084 | 1.90 | |||
| 11 | B1 | 580 | 553 | 73.98 | |||
| 12 | B2 | 3297 | 3140 | 0.18 | |||
| 13 | B2 | 1110 | 1057 | 31.60 | |||
| 14 | B2 | 1071 | 1020 | 26.17 | |||
| 15 | B2 | 817 | 778 | 12.04 |
| A | B | C |
|---|---|---|
| 0.99673 | 0.72973 | 0.46004 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.862 |
| C2 | 0.000 | 0.651 | -0.501 |
| C3 | 0.000 | -0.651 | -0.501 |
| H4 | 0.000 | 1.586 | -1.042 |
| H5 | 0.000 | -1.586 | -1.042 |
| H6 | 0.914 | 0.000 | 1.463 |
| H7 | -0.914 | 0.000 | 1.463 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5100 | 1.5100 | 2.4775 | 2.4775 | 1.0942 | 1.0942 | C2 | 1.5100 | 1.3011 | 1.0805 | 2.3010 | 2.2617 | 2.2617 | C3 | 1.5100 | 1.3011 | 2.3010 | 1.0805 | 2.2617 | 2.2617 | H4 | 2.4775 | 1.0805 | 2.3010 | 3.1721 | 3.1021 | 3.1021 | H5 | 2.4775 | 2.3010 | 1.0805 | 3.1721 | 3.1021 | 3.1021 | H6 | 1.0942 | 2.2617 | 2.2617 | 3.1021 | 3.1021 | 1.8286 | H7 | 1.0942 | 2.2617 | 2.2617 | 3.1021 | 3.1021 | 1.8286 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 64.480 | C1 | C2 | H4 | 145.544 | |
| C1 | C3 | C2 | 64.480 | C1 | C3 | H5 | 145.544 | |
| C2 | C1 | C3 | 51.041 | C2 | C1 | H6 | 119.717 | |
| C2 | C1 | H7 | 119.717 | C2 | C3 | H5 | 149.976 | |
| C3 | C1 | H6 | 119.717 | C3 | C1 | H7 | 119.717 | |
| C3 | C2 | H4 | 149.976 | H6 | C1 | H7 | 113.361 |
Electronic state