| |
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 | -134.935678 |
| Energy at 298.15K | -134.943863 |
| HF Energy | -134.294781 |
| Nuclear repulsion energy | 84.669210 |
| 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' | 3570 | 3396 | 2.14 | |||
| 2 | A' | 3161 | 3007 | 23.55 | |||
| 3 | A' | 3112 | 2961 | 35.55 | |||
| 4 | A' | 3006 | 2860 | 121.19 | |||
| 5 | A' | 1545 | 1470 | 3.79 | |||
| 6 | A' | 1525 | 1451 | 12.73 | |||
| 7 | A' | 1476 | 1404 | 0.33 | |||
| 8 | A' | 1278 | 1216 | 0.22 | |||
| 9 | A' | 1206 | 1148 | 7.47 | |||
| 10 | A' | 965 | 918 | 5.49 | |||
| 11 | A' | 787 | 748 | 100.57 | |||
| 12 | A' | 388 | 369 | 5.09 | |||
| 13 | A' | 271 | 257 | 2.07 | |||
| 14 | A" | 3160 | 3006 | 18.00 | |||
| 15 | A" | 3115 | 2964 | 17.26 | |||
| 16 | A" | 3008 | 2862 | 40.71 | |||
| 17 | A" | 1535 | 1461 | 10.17 | |||
| 18 | A" | 1513 | 1440 | 4.33 | |||
| 19 | A" | 1485 | 1413 | 5.69 | |||
| 20 | A" | 1447 | 1377 | 0.92 | |||
| 21 | A" | 1198 | 1140 | 30.05 | |||
| 22 | A" | 1117 | 1063 | 0.03 | |||
| 23 | A" | 1039 | 988 | 7.44 | |||
| 24 | A" | 224 | 213 | 0.08 |
| A | B | C |
|---|---|---|
| 1.15238 | 0.31773 | 0.27940 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.027 | 0.586 | 0.000 |
| H2 | -0.779 | 1.193 | 0.000 |
| C3 | 0.027 | -0.223 | 1.199 |
| C4 | 0.027 | -0.223 | -1.199 |
| H5 | -0.795 | -0.948 | 1.242 |
| H6 | -0.795 | -0.948 | -1.242 |
| H7 | 0.961 | -0.778 | 1.252 |
| H8 | 0.961 | -0.778 | -1.252 |
| H9 | -0.030 | 0.418 | 2.074 |
| H10 | -0.030 | 0.418 | -2.074 |
| N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0088 | 1.4463 | 1.4463 | 2.1376 | 2.1376 | 2.0735 | 2.0735 | 2.0817 | 2.0817 | H2 | 1.0088 | 2.0229 | 2.0229 | 2.4749 | 2.4749 | 2.9118 | 2.9118 | 2.3374 | 2.3374 | C3 | 1.4463 | 2.0229 | 2.3978 | 1.0967 | 2.6752 | 1.0878 | 2.6807 | 1.0863 | 3.3356 | C4 | 1.4463 | 2.0229 | 2.3978 | 2.6752 | 1.0967 | 2.6807 | 1.0878 | 3.3356 | 1.0863 | H5 | 2.1376 | 2.4749 | 1.0967 | 2.6752 | 2.4832 | 1.7645 | 3.0545 | 1.7729 | 3.6666 | H6 | 2.1376 | 2.4749 | 2.6752 | 1.0967 | 2.4832 | 3.0545 | 1.7645 | 3.6666 | 1.7729 | H7 | 2.0735 | 2.9118 | 1.0878 | 2.6807 | 1.7645 | 3.0545 | 2.5035 | 1.7573 | 3.6706 | H8 | 2.0735 | 2.9118 | 2.6807 | 1.0878 | 3.0545 | 1.7645 | 2.5035 | 3.6706 | 1.7573 | H9 | 2.0817 | 2.3374 | 1.0863 | 3.3356 | 1.7729 | 3.6666 | 1.7573 | 3.6706 | 4.1482 | H10 | 2.0817 | 2.3374 | 3.3356 | 1.0863 | 3.6666 | 1.7729 | 3.6706 | 1.7573 | 4.1482 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C3 | H5 | 113.696 | N1 | C3 | H7 | 108.997 | |
| N1 | C3 | H9 | 109.749 | N1 | C4 | H6 | 113.696 | |
| N1 | C4 | H8 | 108.997 | N1 | C4 | H10 | 109.749 | |
| H2 | N1 | C3 | 109.675 | H2 | N1 | C4 | 109.675 | |
| C3 | N1 | C4 | 111.983 | H5 | C3 | H7 | 107.750 | |
| H5 | C3 | H9 | 108.617 | H6 | C4 | H8 | 107.750 | |
| H6 | C4 | H10 | 108.617 | H7 | C3 | H9 | 107.859 | |
| H8 | C4 | H10 | 107.859 |