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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 | -133.541610 |
| Energy at 298.15K | -133.547157 |
| HF Energy | -133.071899 |
| Nuclear repulsion energy | 72.030992 |
| 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' | 3272 | 3073 | 23.33 | |||
| 2 | A' | 3192 | 2998 | 23.85 | |||
| 3 | A' | 3104 | 2915 | 55.65 | |||
| 4 | A' | 3073 | 2887 | 52.58 | |||
| 5 | A' | 1718 | 1614 | 16.44 | |||
| 6 | A' | 1557 | 1462 | 20.11 | |||
| 7 | A' | 1522 | 1430 | 0.19 | |||
| 8 | A' | 1483 | 1393 | 1.29 | |||
| 9 | A' | 1265 | 1188 | 12.09 | |||
| 10 | A' | 1151 | 1081 | 0.41 | |||
| 11 | A' | 994 | 933 | 12.88 | |||
| 12 | A' | 498 | 468 | 4.06 | |||
| 13 | A" | 3224 | 3028 | 12.35 | |||
| 14 | A" | 1526 | 1433 | 5.05 | |||
| 15 | A" | 1165 | 1094 | 2.20 | |||
| 16 | A" | 1071 | 1006 | 23.13 | |||
| 17 | A" | 706 | 663 | 0.40 | |||
| 18 | A" | 214 | 201 | 8.74 |
| A | B | C |
|---|---|---|
| 1.73820 | 0.35709 | 0.31333 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.078 | -0.411 | 0.000 |
| N2 | 0.000 | 0.567 | 0.000 |
| C3 | 1.191 | 0.101 | 0.000 |
| H4 | -0.721 | -1.446 | 0.000 |
| H5 | -1.699 | -0.244 | 0.878 |
| H6 | -1.699 | -0.244 | -0.878 |
| H7 | 1.416 | -0.970 | 0.000 |
| H8 | 2.026 | 0.790 | 0.000 |
| C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4555 | 2.3255 | 1.0955 | 1.0881 | 1.0881 | 2.5560 | 3.3279 | N2 | 1.4555 | 1.2789 | 2.1389 | 2.0775 | 2.0775 | 2.0900 | 2.0380 | C3 | 2.3255 | 1.2789 | 2.4592 | 3.0398 | 3.0398 | 1.0938 | 1.0829 | H4 | 1.0955 | 2.1389 | 2.4592 | 1.7811 | 1.7811 | 2.1897 | 3.5421 | H5 | 1.0881 | 2.0775 | 3.0398 | 1.7811 | 1.7553 | 3.3169 | 3.9642 | H6 | 1.0881 | 2.0775 | 3.0398 | 1.7811 | 1.7553 | 3.3169 | 3.9642 | H7 | 2.5560 | 2.0900 | 1.0938 | 2.1897 | 3.3169 | 3.3169 | 1.8624 | H8 | 3.3279 | 2.0380 | 1.0829 | 3.5421 | 3.9642 | 3.9642 | 1.8624 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | C3 | 116.378 | N2 | C1 | H4 | 113.205 | |
| N2 | C1 | H5 | 108.664 | N2 | C1 | H6 | 108.664 | |
| N2 | C3 | H7 | 123.302 | N2 | C3 | H8 | 119.047 | |
| H4 | C1 | H5 | 109.309 | H4 | C1 | H6 | 109.309 | |
| H5 | C1 | H6 | 107.532 | H7 | C3 | H8 | 117.651 |