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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 | -134.483325 |
| Energy at 298.15K | -134.491381 |
| HF Energy | -134.197208 |
| Nuclear repulsion energy | 82.385418 |
| 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' | 3537 | 3414 | 0.46 | |||
| 2 | A' | 3141 | 3032 | 55.96 | |||
| 3 | A' | 3081 | 2974 | 82.27 | |||
| 4 | A' | 2954 | 2851 | 148.73 | |||
| 5 | A' | 1558 | 1504 | 2.70 | |||
| 6 | A' | 1531 | 1478 | 14.83 | |||
| 7 | A' | 1498 | 1446 | 1.94 | |||
| 8 | A' | 1282 | 1238 | 1.28 | |||
| 9 | A' | 1194 | 1152 | 3.30 | |||
| 10 | A' | 921 | 889 | 1.46 | |||
| 11 | A' | 711 | 686 | 162.47 | |||
| 12 | A' | 375 | 362 | 12.63 | |||
| 13 | A' | 248 | 240 | 3.92 | |||
| 14 | A" | 3139 | 3030 | 24.83 | |||
| 15 | A" | 3081 | 2974 | 25.20 | |||
| 16 | A" | 2951 | 2849 | 63.15 | |||
| 17 | A" | 1551 | 1498 | 11.11 | |||
| 18 | A" | 1523 | 1470 | 3.20 | |||
| 19 | A" | 1511 | 1458 | 7.98 | |||
| 20 | A" | 1478 | 1426 | 0.00 | |||
| 21 | A" | 1171 | 1130 | 28.48 | |||
| 22 | A" | 1113 | 1075 | 0.15 | |||
| 23 | A" | 1039 | 1003 | 11.62 | |||
| 24 | A" | 211 | 204 | 0.22 |
| A | B | C |
|---|---|---|
| 1.12328 | 0.29467 | 0.26002 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.024 | 0.585 | 0.000 |
| H2 | -0.722 | 1.286 | 0.000 |
| C3 | 0.024 | -0.230 | 1.251 |
| C4 | 0.024 | -0.230 | -1.251 |
| H5 | -0.833 | -0.938 | 1.324 |
| H6 | -0.833 | -0.938 | -1.324 |
| H7 | 0.959 | -0.816 | 1.290 |
| H8 | 0.959 | -0.816 | -1.290 |
| H9 | 0.003 | 0.446 | 2.121 |
| H10 | 0.003 | 0.446 | -2.121 |
| N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0245 | 1.4933 | 1.4933 | 2.1929 | 2.1929 | 2.1209 | 2.1209 | 2.1259 | 2.1259 | H2 | 1.0245 | 2.1031 | 2.1031 | 2.5912 | 2.5912 | 2.9847 | 2.9847 | 2.3939 | 2.3939 | C3 | 1.4933 | 2.1031 | 2.5021 | 1.1142 | 2.8049 | 1.1034 | 2.7696 | 1.1026 | 3.4395 | C4 | 1.4933 | 2.1031 | 2.5021 | 2.8049 | 1.1142 | 2.7696 | 1.1034 | 3.4395 | 1.1026 | H5 | 2.1929 | 2.5912 | 1.1142 | 2.8049 | 2.6482 | 1.7964 | 3.1713 | 1.8030 | 3.8060 | H6 | 2.1929 | 2.5912 | 2.8049 | 1.1142 | 2.6482 | 3.1713 | 1.7964 | 3.8060 | 1.8030 | H7 | 2.1209 | 2.9847 | 1.1034 | 2.7696 | 1.7964 | 3.1713 | 2.5791 | 1.7885 | 3.7604 | H8 | 2.1209 | 2.9847 | 2.7696 | 1.1034 | 3.1713 | 1.7964 | 2.5791 | 3.7604 | 1.7885 | H9 | 2.1259 | 2.3939 | 1.1026 | 3.4395 | 1.8030 | 3.8060 | 1.7885 | 3.7604 | 4.2424 | H10 | 2.1259 | 2.3939 | 3.4395 | 1.1026 | 3.8060 | 1.8030 | 3.7604 | 1.7885 | 4.2424 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C3 | H5 | 113.692 | N1 | C3 | H7 | 108.596 | |
| N1 | C3 | H9 | 109.031 | N1 | C4 | H6 | 113.692 | |
| N1 | C4 | H8 | 108.596 | N1 | C4 | H10 | 109.031 | |
| H2 | N1 | C3 | 111.949 | H2 | N1 | C4 | 111.949 | |
| C3 | N1 | C4 | 113.811 | H5 | C3 | H7 | 108.204 | |
| H5 | C3 | H9 | 108.846 | H6 | C4 | H8 | 108.204 | |
| H6 | C4 | H10 | 108.846 | H7 | C3 | H9 | 108.346 | |
| H8 | C4 | H10 | 108.346 |
Electronic state