| |
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 | -134.665298 |
| Energy at 298.15K | -134.673554 |
| HF Energy | -134.237916 |
| Nuclear repulsion energy | 84.141017 |
| 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' | 3546 | 3344 | 0.15 | |||
| 2 | A' | 3201 | 3018 | 34.89 | |||
| 3 | A' | 3148 | 2968 | 51.88 | |||
| 4 | A' | 3030 | 2858 | 111.27 | |||
| 5 | A' | 1582 | 1491 | 1.05 | |||
| 6 | A' | 1562 | 1473 | 10.63 | |||
| 7 | A' | 1524 | 1437 | 0.54 | |||
| 8 | A' | 1310 | 1236 | 0.96 | |||
| 9 | A' | 1231 | 1161 | 7.83 | |||
| 10 | A' | 978 | 922 | 0.86 | |||
| 11 | A' | 836 | 789 | 126.98 | |||
| 12 | A' | 400 | 377 | 5.63 | |||
| 13 | A' | 288 | 272 | 2.97 | |||
| 14 | A" | 3200 | 3018 | 17.99 | |||
| 15 | A" | 3149 | 2970 | 19.53 | |||
| 16 | A" | 3029 | 2856 | 38.96 | |||
| 17 | A" | 1575 | 1485 | 9.83 | |||
| 18 | A" | 1547 | 1459 | 6.10 | |||
| 19 | A" | 1525 | 1438 | 7.32 | |||
| 20 | A" | 1493 | 1408 | 0.72 | |||
| 21 | A" | 1216 | 1146 | 29.10 | |||
| 22 | A" | 1133 | 1068 | 0.46 | |||
| 23 | A" | 1060 | 1000 | 9.82 | |||
| 24 | A" | 247 | 233 | 0.19 |
| A | B | C |
|---|---|---|
| 1.14006 | 0.31341 | 0.27593 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.027 | 0.587 | 0.000 |
| H2 | -0.790 | 1.193 | 0.000 |
| C3 | 0.027 | -0.224 | 1.207 |
| C4 | 0.027 | -0.224 | -1.207 |
| H5 | -0.799 | -0.955 | 1.264 |
| H6 | -0.799 | -0.955 | -1.264 |
| H7 | 0.967 | -0.781 | 1.261 |
| H8 | 0.967 | -0.781 | -1.261 |
| H9 | -0.027 | 0.428 | 2.083 |
| H10 | -0.027 | 0.428 | -2.083 |
| N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0169 | 1.4541 | 1.4541 | 2.1584 | 2.1584 | 2.0847 | 2.0847 | 2.0895 | 2.0895 | H2 | 1.0169 | 2.0328 | 2.0328 | 2.4930 | 2.4930 | 2.9283 | 2.9283 | 2.3462 | 2.3462 | C3 | 1.4541 | 2.0328 | 2.4142 | 1.1045 | 2.7065 | 1.0945 | 2.6995 | 1.0933 | 3.3544 | C4 | 1.4541 | 2.0328 | 2.4142 | 2.7065 | 1.1045 | 2.6995 | 1.0945 | 3.3544 | 1.0933 | H5 | 2.1584 | 2.4930 | 1.1045 | 2.7065 | 2.5289 | 1.7751 | 3.0870 | 1.7833 | 3.7033 | H6 | 2.1584 | 2.4930 | 2.7065 | 1.1045 | 2.5289 | 3.0870 | 1.7751 | 3.7033 | 1.7833 | H7 | 2.0847 | 2.9283 | 1.0945 | 2.6995 | 1.7751 | 3.0870 | 2.5223 | 1.7681 | 3.6923 | H8 | 2.0847 | 2.9283 | 2.6995 | 1.0945 | 3.0870 | 1.7751 | 2.5223 | 3.6923 | 1.7681 | H9 | 2.0895 | 2.3462 | 1.0933 | 3.3544 | 1.7833 | 3.7033 | 1.7681 | 3.6923 | 4.1655 | H10 | 2.0895 | 2.3462 | 3.3544 | 1.0933 | 3.7033 | 1.7833 | 3.6923 | 1.7681 | 4.1655 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C3 | H5 | 114.345 | N1 | C3 | H7 | 108.946 | |
| N1 | C3 | H9 | 109.400 | N1 | C4 | H6 | 114.345 | |
| N1 | C4 | H8 | 108.946 | N1 | C4 | H10 | 109.400 | |
| H2 | N1 | C3 | 109.423 | H2 | N1 | C4 | 109.423 | |
| C3 | N1 | C4 | 112.225 | H5 | C3 | H7 | 107.650 | |
| H5 | C3 | H9 | 108.465 | H6 | C4 | H8 | 107.650 | |
| H6 | C4 | H10 | 108.465 | H7 | C3 | H9 | 107.837 | |
| H8 | C4 | H10 | 107.837 |
Electronic state