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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 | -173.941878 |
| Energy at 298.15K | -173.952516 |
| HF Energy | -173.303296 |
| Nuclear repulsion energy | 136.181776 |
| 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' | 3560 | 3327 | 0.96 | |||
| 2 | A' | 3237 | 3025 | 43.26 | |||
| 3 | A' | 3219 | 3008 | 39.30 | |||
| 4 | A' | 3126 | 2921 | 4.43 | |||
| 5 | A' | 3038 | 2839 | 73.05 | |||
| 6 | A' | 1697 | 1586 | 32.61 | |||
| 7 | A' | 1572 | 1469 | 4.73 | |||
| 8 | A' | 1558 | 1456 | 2.83 | |||
| 9 | A' | 1471 | 1375 | 14.04 | |||
| 10 | A' | 1428 | 1335 | 18.68 | |||
| 11 | A' | 1253 | 1171 | 3.76 | |||
| 12 | A' | 1202 | 1123 | 17.39 | |||
| 13 | A' | 1040 | 972 | 4.33 | |||
| 14 | A' | 904 | 845 | 127.30 | |||
| 15 | A' | 854 | 798 | 3.09 | |||
| 16 | A' | 485 | 453 | 11.34 | |||
| 17 | A' | 375 | 350 | 0.11 | |||
| 18 | A' | 288 | 269 | 0.29 | |||
| 19 | A" | 3664 | 3423 | 0.07 | |||
| 20 | A" | 3233 | 3021 | 0.70 | |||
| 21 | A" | 3217 | 3006 | 18.97 | |||
| 22 | A" | 3124 | 2919 | 32.17 | |||
| 23 | A" | 1551 | 1450 | 0.10 | |||
| 24 | A" | 1549 | 1447 | 0.43 | |||
| 25 | A" | 1474 | 1377 | 14.35 | |||
| 26 | A" | 1435 | 1341 | 0.01 | |||
| 27 | A" | 1304 | 1218 | 0.04 | |||
| 28 | A" | 1079 | 1008 | 0.87 | |||
| 29 | A" | 999 | 933 | 0.43 | |||
| 30 | A" | 960 | 897 | 0.18 | |||
| 31 | A" | 415 | 388 | 8.05 | |||
| 32 | A" | 312 | 292 | 38.19 | |||
| 33 | A" | 234 | 218 | 7.59 |
| A | B | C |
|---|---|---|
| 0.28132 | 0.26859 | 0.15724 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.368 | 0.000 |
| N2 | -1.385 | -0.111 | 0.000 |
| H3 | 0.068 | 1.465 | 0.000 |
| C4 | 0.686 | -0.146 | 1.255 |
| C5 | 0.686 | -0.146 | -1.255 |
| H6 | -1.870 | 0.261 | -0.810 |
| H7 | -1.870 | 0.261 | 0.810 |
| H8 | 0.649 | -1.233 | 1.272 |
| H9 | 0.649 | -1.233 | -1.272 |
| H10 | 1.726 | 0.174 | 1.288 |
| H11 | 1.726 | 0.174 | -1.288 |
| H12 | 0.191 | 0.226 | 2.151 |
| H13 | 0.191 | 0.226 | -2.151 |
| C1 | N2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4649 | 1.0997 | 1.5193 | 1.5193 | 2.0405 | 2.0405 | 2.1457 | 2.1457 | 2.1620 | 2.1620 | 2.1640 | 2.1640 | N2 | 1.4649 | 2.1433 | 2.4214 | 2.4214 | 1.0145 | 1.0145 | 2.6489 | 2.6489 | 3.3786 | 3.3786 | 2.6874 | 2.6874 | H3 | 1.0997 | 2.1433 | 2.1335 | 2.1335 | 2.4209 | 2.4209 | 3.0396 | 3.0396 | 2.4643 | 2.4643 | 2.4853 | 2.4853 | C4 | 1.5193 | 2.4214 | 2.1335 | 2.5091 | 3.3105 | 2.6262 | 1.0882 | 2.7513 | 1.0885 | 2.7655 | 1.0897 | 3.4614 | C5 | 1.5193 | 2.4214 | 2.1335 | 2.5091 | 2.6262 | 3.3105 | 2.7513 | 1.0882 | 2.7655 | 1.0885 | 3.4614 | 1.0897 | H6 | 2.0405 | 1.0145 | 2.4209 | 3.3105 | 2.6262 | 1.6191 | 3.5938 | 2.9656 | 4.1637 | 3.6284 | 3.6072 | 2.4591 | H7 | 2.0405 | 1.0145 | 2.4209 | 2.6262 | 3.3105 | 1.6191 | 2.9656 | 3.5938 | 3.6284 | 4.1637 | 2.4591 | 3.6072 | H8 | 2.1457 | 2.6489 | 3.0396 | 1.0882 | 2.7513 | 3.5938 | 2.9656 | 2.5449 | 1.7723 | 3.1139 | 1.7642 | 3.7497 | H9 | 2.1457 | 2.6489 | 3.0396 | 2.7513 | 1.0882 | 2.9656 | 3.5938 | 2.5449 | 3.1139 | 1.7723 | 3.7497 | 1.7642 | H10 | 2.1620 | 3.3786 | 2.4643 | 1.0885 | 2.7655 | 4.1637 | 3.6284 | 1.7723 | 3.1139 | 2.5759 | 1.7617 | 3.7662 | H11 | 2.1620 | 3.3786 | 2.4643 | 2.7655 | 1.0885 | 3.6284 | 4.1637 | 3.1139 | 1.7723 | 2.5759 | 3.7662 | 1.7617 | H12 | 2.1640 | 2.6874 | 2.4853 | 1.0897 | 3.4614 | 3.6072 | 2.4591 | 1.7642 | 3.7497 | 1.7617 | 3.7662 | 4.3018 | H13 | 2.1640 | 2.6874 | 2.4853 | 3.4614 | 1.0897 | 2.4591 | 3.6072 | 3.7497 | 1.7642 | 3.7662 | 1.7617 | 4.3018 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.418 | C1 | N2 | H7 | 109.418 | |
| C1 | C4 | H8 | 109.640 | C1 | C4 | H10 | 110.924 | |
| C1 | C4 | H12 | 111.010 | C1 | C5 | H9 | 109.640 | |
| C1 | C5 | H11 | 110.924 | C1 | C5 | H13 | 111.010 | |
| N2 | C1 | H3 | 112.600 | N2 | C1 | C4 | 108.448 | |
| N2 | C1 | C5 | 108.448 | H3 | C1 | C4 | 108.028 | |
| H3 | C1 | C5 | 108.028 | C4 | C1 | C5 | 111.324 | |
| H6 | N2 | H7 | 105.877 | H8 | C4 | H10 | 109.026 | |
| H8 | C4 | H12 | 108.209 | H9 | C5 | H11 | 109.026 | |
| H9 | C5 | H13 | 108.209 | H10 | C4 | H12 | 107.960 | |
| H11 | C5 | H13 | 107.960 |
Electronic state