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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 | -172.711177 |
| Energy at 298.15K | -172.721759 |
| HF Energy | -172.325334 |
| Nuclear repulsion energy | 134.497019 |
| 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' | 3405 | 3239 | 4.24 | |||
| 2 | A' | 3178 | 3023 | 41.03 | |||
| 3 | A' | 3150 | 2996 | 39.65 | |||
| 4 | A' | 3081 | 2931 | 2.50 | |||
| 5 | A' | 2991 | 2845 | 69.39 | |||
| 6 | A' | 1751 | 1666 | 21.62 | |||
| 7 | A' | 1613 | 1534 | 7.81 | |||
| 8 | A' | 1597 | 1519 | 3.50 | |||
| 9 | A' | 1492 | 1420 | 8.30 | |||
| 10 | A' | 1432 | 1362 | 24.55 | |||
| 11 | A' | 1262 | 1201 | 7.24 | |||
| 12 | A' | 1187 | 1129 | 5.80 | |||
| 13 | A' | 1021 | 972 | 12.08 | |||
| 14 | A' | 826 | 786 | 76.55 | |||
| 15 | A' | 803 | 764 | 78.47 | |||
| 16 | A' | 475 | 452 | 15.24 | |||
| 17 | A' | 379 | 360 | 0.31 | |||
| 18 | A' | 282 | 268 | 0.37 | |||
| 19 | A" | 3507 | 3336 | 2.31 | |||
| 20 | A" | 3173 | 3018 | 1.21 | |||
| 21 | A" | 3146 | 2993 | 15.26 | |||
| 22 | A" | 3078 | 2928 | 31.74 | |||
| 23 | A" | 1594 | 1516 | 0.02 | |||
| 24 | A" | 1588 | 1511 | 1.67 | |||
| 25 | A" | 1476 | 1404 | 2.41 | |||
| 26 | A" | 1461 | 1390 | 14.68 | |||
| 27 | A" | 1314 | 1250 | 0.00 | |||
| 28 | A" | 1068 | 1016 | 1.51 | |||
| 29 | A" | 1006 | 957 | 0.37 | |||
| 30 | A" | 976 | 928 | 0.13 | |||
| 31 | A" | 405 | 385 | 6.93 | |||
| 32 | A" | 300 | 285 | 48.62 | |||
| 33 | A" | 242 | 230 | 8.58 |
| A | B | C |
|---|---|---|
| 0.27369 | 0.26217 | 0.15359 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.392 | 0.000 |
| N2 | -1.400 | -0.138 | 0.000 |
| H3 | 0.053 | 1.496 | 0.000 |
| C4 | 0.699 | -0.135 | 1.270 |
| C5 | 0.699 | -0.135 | -1.270 |
| H6 | -1.907 | 0.176 | -0.834 |
| H7 | -1.907 | 0.176 | 0.834 |
| H8 | 0.642 | -1.228 | 1.268 |
| H9 | 0.642 | -1.228 | -1.268 |
| H10 | 1.747 | 0.181 | 1.294 |
| H11 | 1.747 | 0.181 | -1.294 |
| H12 | 0.200 | 0.241 | 2.171 |
| H13 | 0.200 | 0.241 | -2.171 |
| C1 | N2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4969 | 1.1046 | 1.5424 | 1.5424 | 2.0926 | 2.0926 | 2.1550 | 2.1550 | 2.1839 | 2.1839 | 2.1859 | 2.1859 | N2 | 1.4969 | 2.1860 | 2.4526 | 2.4526 | 1.0253 | 1.0253 | 2.6388 | 2.6388 | 3.4170 | 3.4170 | 2.7237 | 2.7237 | H3 | 1.1046 | 2.1860 | 2.1656 | 2.1656 | 2.5056 | 2.5056 | 3.0612 | 3.0612 | 2.5043 | 2.5043 | 2.5120 | 2.5120 | C4 | 1.5424 | 2.4526 | 2.1656 | 2.5400 | 3.3633 | 2.6599 | 1.0938 | 2.7637 | 1.0952 | 2.7880 | 1.0969 | 3.4978 | C5 | 1.5424 | 2.4526 | 2.1656 | 2.5400 | 2.6599 | 3.3633 | 2.7637 | 1.0938 | 2.7880 | 1.0952 | 3.4978 | 1.0969 | H6 | 2.0926 | 1.0253 | 2.5056 | 3.3633 | 2.6599 | 1.6679 | 3.5895 | 2.9418 | 4.2281 | 3.6825 | 3.6710 | 2.4965 | H7 | 2.0926 | 1.0253 | 2.5056 | 2.6599 | 3.3633 | 1.6679 | 2.9418 | 3.5895 | 3.6825 | 4.2281 | 2.4965 | 3.6710 | H8 | 2.1550 | 2.6388 | 3.0612 | 1.0938 | 2.7637 | 3.5895 | 2.9418 | 2.5360 | 1.7906 | 3.1256 | 1.7804 | 3.7661 | H9 | 2.1550 | 2.6388 | 3.0612 | 2.7637 | 1.0938 | 2.9418 | 3.5895 | 2.5360 | 3.1256 | 1.7906 | 3.7661 | 1.7804 | H10 | 2.1839 | 3.4170 | 2.5043 | 1.0952 | 2.7880 | 4.2281 | 3.6825 | 1.7906 | 3.1256 | 2.5879 | 1.7793 | 3.7954 | H11 | 2.1839 | 3.4170 | 2.5043 | 2.7880 | 1.0952 | 3.6825 | 4.2281 | 3.1256 | 1.7906 | 2.5879 | 3.7954 | 1.7793 | H12 | 2.1859 | 2.7237 | 2.5120 | 1.0969 | 3.4978 | 3.6710 | 2.4965 | 1.7804 | 3.7661 | 1.7793 | 3.7954 | 4.3430 | H13 | 2.1859 | 2.7237 | 2.5120 | 3.4978 | 1.0969 | 2.4965 | 3.6710 | 3.7661 | 1.7804 | 3.7954 | 1.7793 | 4.3430 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 110.743 | C1 | N2 | H7 | 110.743 | |
| C1 | C4 | H8 | 108.457 | C1 | C4 | H10 | 110.643 | |
| C1 | C4 | H12 | 110.698 | C1 | C5 | H9 | 108.457 | |
| C1 | C5 | H11 | 110.643 | C1 | C5 | H13 | 110.698 | |
| N2 | C1 | H3 | 113.484 | N2 | C1 | C4 | 107.595 | |
| N2 | C1 | C5 | 107.595 | H3 | C1 | C4 | 108.665 | |
| H3 | C1 | C5 | 108.665 | C4 | C1 | C5 | 110.851 | |
| H6 | N2 | H7 | 108.854 | H8 | C4 | H10 | 109.769 | |
| H8 | C4 | H12 | 108.723 | H9 | C5 | H11 | 109.769 | |
| H9 | C5 | H13 | 108.723 | H10 | C4 | H12 | 108.525 | |
| H11 | C5 | H13 | 108.525 |
Electronic state