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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -133.569196 |
| Energy at 298.15K | -133.574707 |
| HF Energy | -133.069765 |
| Nuclear repulsion energy | 71.437339 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 3172 | 3105 | ||||
| 2 | A' | 3101 | 3035 | ||||
| 3 | A' | 3020 | 2956 | ||||
| 4 | A' | 2996 | 2933 | ||||
| 5 | A' | 1699 | 1663 | ||||
| 6 | A' | 1494 | 1463 | ||||
| 7 | A' | 1467 | 1436 | ||||
| 8 | A' | 1427 | 1397 | ||||
| 9 | A' | 1234 | 1208 | ||||
| 10 | A' | 1112 | 1089 | ||||
| 11 | A' | 977 | 956 | ||||
| 12 | A' | 488 | 477 | ||||
| 13 | A" | 3127 | 3060 | ||||
| 14 | A" | 1471 | 1440 | ||||
| 15 | A" | 1130 | 1106 | ||||
| 16 | A" | 1028 | 1006 | ||||
| 17 | A" | 691 | 677 | ||||
| 18 | A" | 212 | 208 |
| A | B | C |
|---|---|---|
| 1.68431 | 0.35428 | 0.30991 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.079 | -0.414 | 0.000 |
| N2 | 0.000 | 0.578 | 0.000 |
| C3 | 1.193 | 0.100 | 0.000 |
| H4 | -0.717 | -1.466 | 0.000 |
| H5 | -1.715 | -0.249 | 0.890 |
| H6 | -1.715 | -0.249 | -0.890 |
| H7 | 1.421 | -0.989 | 0.000 |
| H8 | 2.047 | 0.795 | 0.000 |
| C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4656 | 2.3294 | 1.1128 | 1.1061 | 1.1061 | 2.5654 | 3.3522 | N2 | 1.4656 | 1.2848 | 2.1655 | 2.1016 | 2.1016 | 2.1147 | 2.0587 | C3 | 2.3294 | 1.2848 | 2.4693 | 3.0607 | 3.0607 | 1.1122 | 1.1019 | H4 | 1.1128 | 2.1655 | 2.4693 | 1.8079 | 1.8079 | 2.1902 | 3.5712 | H5 | 1.1061 | 2.1016 | 3.0607 | 1.8079 | 1.7807 | 3.3423 | 4.0045 | H6 | 1.1061 | 2.1016 | 3.0607 | 1.8079 | 1.7807 | 3.3423 | 4.0045 | H7 | 2.5654 | 2.1147 | 1.1122 | 2.1902 | 3.3423 | 3.3423 | 1.8911 | H8 | 3.3522 | 2.0587 | 1.1019 | 3.5712 | 4.0045 | 4.0045 | 1.8911 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | C3 | 115.601 | N2 | C1 | H4 | 113.551 | |
| N2 | C1 | H5 | 108.811 | N2 | C1 | H6 | 108.811 | |
| N2 | C3 | H7 | 123.667 | N2 | C3 | H8 | 119.009 | |
| H4 | C1 | H5 | 109.134 | H4 | C1 | H6 | 109.134 | |
| H5 | C1 | H6 | 107.208 | H7 | C3 | H8 | 117.324 |