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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 | -25.153620 |
| Energy at 298.15K | -25.161836 |
| HF Energy | -24.718622 |
| Nuclear repulsion energy | 50.464147 |
| 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' | 3529 | 3362 | 0.41 | |||
| 2 | A' | 3172 | 3022 | 45.81 | |||
| 3 | A' | 3117 | 2970 | 65.49 | |||
| 4 | A' | 2997 | 2855 | 137.66 | |||
| 5 | A' | 1552 | 1479 | 2.46 | |||
| 6 | A' | 1534 | 1461 | 11.18 | |||
| 7 | A' | 1500 | 1429 | 0.95 | |||
| 8 | A' | 1291 | 1231 | 1.63 | |||
| 9 | A' | 1207 | 1150 | 11.22 | |||
| 10 | A' | 953 | 908 | 1.05 | |||
| 11 | A' | 843 | 803 | 127.15 | |||
| 12 | A' | 396 | 378 | 4.53 | |||
| 13 | A' | 288 | 274 | 3.07 | |||
| 14 | A" | 3171 | 3022 | 23.58 | |||
| 15 | A" | 3119 | 2972 | 24.39 | |||
| 16 | A" | 2994 | 2853 | 50.46 | |||
| 17 | A" | 1547 | 1474 | 12.21 | |||
| 18 | A" | 1517 | 1445 | 5.63 | |||
| 19 | A" | 1505 | 1434 | 6.47 | |||
| 20 | A" | 1469 | 1400 | 0.28 | |||
| 21 | A" | 1185 | 1129 | 29.41 | |||
| 22 | A" | 1107 | 1054 | 0.44 | |||
| 23 | A" | 1039 | 990 | 8.51 | |||
| 24 | A" | 226 | 215 | 0.14 |
| A | B | C |
|---|---|---|
| 1.12009 | 0.31052 | 0.27296 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.037 | 0.620 | 0.000 |
| H2 | -0.816 | 1.180 | 0.000 |
| C3 | 0.037 | -0.214 | 1.213 |
| C4 | 0.037 | -0.214 | -1.213 |
| H5 | -0.781 | -0.956 | 1.241 |
| H6 | -0.781 | -0.956 | -1.241 |
| H7 | 0.988 | -0.755 | 1.268 |
| H8 | 0.988 | -0.755 | -1.268 |
| H9 | -0.039 | 0.430 | 2.094 |
| H10 | -0.039 | 0.430 | -2.094 |
| N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0208 | 1.4720 | 1.4720 | 2.1664 | 2.1664 | 2.0984 | 2.0984 | 2.1040 | 2.1040 | H2 | 1.0208 | 2.0356 | 2.0356 | 2.4708 | 2.4708 | 2.9341 | 2.9341 | 2.3561 | 2.3561 | C3 | 1.4720 | 2.0356 | 2.4259 | 1.1048 | 2.6913 | 1.0951 | 2.7118 | 1.0941 | 3.3700 | C4 | 1.4720 | 2.0356 | 2.4259 | 2.6913 | 1.1048 | 2.7118 | 1.0951 | 3.3700 | 1.0941 | H5 | 2.1664 | 2.4708 | 1.1048 | 2.6913 | 2.4825 | 1.7804 | 3.0770 | 1.7884 | 3.6872 | H6 | 2.1664 | 2.4708 | 2.6913 | 1.1048 | 2.4825 | 3.0770 | 1.7804 | 3.6872 | 1.7884 | H7 | 2.0984 | 2.9341 | 1.0951 | 2.7118 | 1.7804 | 3.0770 | 2.5370 | 1.7723 | 3.7103 | H8 | 2.0984 | 2.9341 | 2.7118 | 1.0951 | 3.0770 | 1.7804 | 2.5370 | 3.7103 | 1.7723 | H9 | 2.1040 | 2.3561 | 1.0941 | 3.3700 | 1.7884 | 3.6872 | 1.7723 | 3.7103 | 4.1880 | H10 | 2.1040 | 2.3561 | 3.3700 | 1.0941 | 3.6872 | 1.7884 | 3.7103 | 1.7723 | 4.1880 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C3 | H5 | 113.669 | N1 | C3 | H7 | 108.766 | |
| N1 | C3 | H9 | 109.266 | N1 | C4 | H6 | 113.669 | |
| N1 | C4 | H8 | 108.766 | N1 | C4 | H10 | 109.266 | |
| H2 | N1 | C3 | 108.124 | H2 | N1 | C4 | 108.124 | |
| C3 | N1 | C4 | 110.978 | H5 | C3 | H7 | 108.055 | |
| H5 | C3 | H9 | 108.835 | H6 | C4 | H8 | 108.055 | |
| H6 | C4 | H10 | 108.835 | H7 | C3 | H9 | 108.105 | |
| H8 | C4 | H10 | 108.105 |
Electronic state