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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 | -134.701820 |
| Energy at 298.15K | -134.710058 |
| HF Energy | -134.237663 |
| Nuclear repulsion energy | 83.987265 |
| 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' | 3528 | 3339 | 0.66 | |||
| 2 | A' | 3161 | 2992 | 38.05 | |||
| 3 | A' | 3114 | 2947 | 53.91 | |||
| 4 | A' | 3008 | 2847 | 107.98 | |||
| 5 | A' | 1569 | 1485 | 1.22 | |||
| 6 | A' | 1551 | 1468 | 10.25 | |||
| 7 | A' | 1519 | 1437 | 0.74 | |||
| 8 | A' | 1307 | 1237 | 1.07 | |||
| 9 | A' | 1229 | 1163 | 9.23 | |||
| 10 | A' | 976 | 923 | 0.91 | |||
| 11 | A' | 839 | 794 | 121.83 | |||
| 12 | A' | 402 | 380 | 5.54 | |||
| 13 | A' | 283 | 268 | 3.03 | |||
| 14 | A" | 3160 | 2991 | 21.56 | |||
| 15 | A" | 3114 | 2947 | 21.24 | |||
| 16 | A" | 3004 | 2843 | 35.69 | |||
| 17 | A" | 1565 | 1482 | 11.94 | |||
| 18 | A" | 1537 | 1455 | 2.63 | |||
| 19 | A" | 1531 | 1449 | 7.92 | |||
| 20 | A" | 1489 | 1409 | 0.76 | |||
| 21 | A" | 1216 | 1151 | 27.41 | |||
| 22 | A" | 1127 | 1067 | 0.58 | |||
| 23 | A" | 1057 | 1000 | 8.81 | |||
| 24 | A" | 240 | 227 | 0.17 |
| A | B | C |
|---|---|---|
| 1.13938 | 0.31175 | 0.27475 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.027 | 0.586 | 0.000 |
| H2 | -0.789 | 1.194 | 0.000 |
| C3 | 0.027 | -0.224 | 1.211 |
| C4 | 0.027 | -0.224 | -1.211 |
| H5 | -0.803 | -0.953 | 1.270 |
| H6 | -0.803 | -0.953 | -1.270 |
| H7 | 0.968 | -0.785 | 1.267 |
| H8 | 0.968 | -0.785 | -1.267 |
| H9 | -0.025 | 0.432 | 2.088 |
| H10 | -0.025 | 0.432 | -2.088 |
| N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0175 | 1.4566 | 1.4566 | 2.1610 | 2.1610 | 2.0905 | 2.0905 | 2.0940 | 2.0940 | H2 | 1.0175 | 2.0352 | 2.0352 | 2.4950 | 2.4950 | 2.9340 | 2.9340 | 2.3502 | 2.3502 | C3 | 1.4566 | 2.0352 | 2.4220 | 1.1065 | 2.7160 | 1.0972 | 2.7098 | 1.0959 | 3.3636 | C4 | 1.4566 | 2.0352 | 2.4220 | 2.7160 | 1.1065 | 2.7098 | 1.0972 | 3.3636 | 1.0959 | H5 | 2.1610 | 2.4950 | 1.1065 | 2.7160 | 2.5402 | 1.7792 | 3.0990 | 1.7868 | 3.7147 | H6 | 2.1610 | 2.4950 | 2.7160 | 1.1065 | 2.5402 | 3.0990 | 1.7792 | 3.7147 | 1.7868 | H7 | 2.0905 | 2.9340 | 1.0972 | 2.7098 | 1.7792 | 3.0990 | 2.5346 | 1.7716 | 3.7043 | H8 | 2.0905 | 2.9340 | 2.7098 | 1.0972 | 3.0990 | 1.7792 | 2.5346 | 3.7043 | 1.7716 | H9 | 2.0940 | 2.3502 | 1.0959 | 3.3636 | 1.7868 | 3.7147 | 1.7716 | 3.7043 | 4.1754 | H10 | 2.0940 | 2.3502 | 3.3636 | 1.0959 | 3.7147 | 1.7868 | 3.7043 | 1.7716 | 4.1754 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C3 | H5 | 114.250 | N1 | C3 | H7 | 109.073 | |
| N1 | C3 | H9 | 109.436 | N1 | C4 | H6 | 114.250 | |
| N1 | C4 | H8 | 109.073 | N1 | C4 | H10 | 109.436 | |
| H2 | N1 | C3 | 109.416 | H2 | N1 | C4 | 109.416 | |
| C3 | N1 | C4 | 112.487 | H5 | C3 | H7 | 107.675 | |
| H5 | C3 | H9 | 108.442 | H6 | C4 | H8 | 107.675 | |
| H6 | C4 | H10 | 108.442 | H7 | C3 | H9 | 107.764 | |
| H8 | C4 | H10 | 107.764 |
Electronic state