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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 | -31.696063 |
| Energy at 298.15K | -31.706427 |
| HF Energy | -31.310587 |
| Nuclear repulsion energy | 78.626019 |
| 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' | 3440 | 3357 | 4.39 | |||
| 2 | A' | 3083 | 3009 | 78.26 | |||
| 3 | A' | 3060 | 2987 | 71.94 | |||
| 4 | A' | 2962 | 2890 | 9.85 | |||
| 5 | A' | 2898 | 2828 | 94.27 | |||
| 6 | A' | 1717 | 1676 | 44.00 | |||
| 7 | A' | 1535 | 1498 | 10.52 | |||
| 8 | A' | 1523 | 1487 | 2.96 | |||
| 9 | A' | 1448 | 1413 | 12.29 | |||
| 10 | A' | 1380 | 1347 | 32.03 | |||
| 11 | A' | 1227 | 1198 | 5.82 | |||
| 12 | A' | 1159 | 1131 | 8.26 | |||
| 13 | A' | 999 | 975 | 8.09 | |||
| 14 | A' | 811 | 791 | 1.87 | |||
| 15 | A' | 753 | 735 | 200.12 | |||
| 16 | A' | 462 | 451 | 16.13 | |||
| 17 | A' | 357 | 348 | 0.06 | |||
| 18 | A' | 257 | 251 | 0.14 | |||
| 19 | A" | 3575 | 3489 | 0.50 | |||
| 20 | A" | 3076 | 3002 | 2.80 | |||
| 21 | A" | 3056 | 2983 | 29.50 | |||
| 22 | A" | 2957 | 2886 | 55.29 | |||
| 23 | A" | 1516 | 1480 | 0.30 | |||
| 24 | A" | 1510 | 1474 | 1.93 | |||
| 25 | A" | 1432 | 1398 | 11.77 | |||
| 26 | A" | 1421 | 1387 | 9.95 | |||
| 27 | A" | 1257 | 1227 | 0.21 | |||
| 28 | A" | 1032 | 1008 | 0.61 | |||
| 29 | A" | 977 | 953 | 0.09 | |||
| 30 | A" | 936 | 914 | 0.04 | |||
| 31 | A" | 398 | 389 | 8.23 | |||
| 32 | A" | 260 | 254 | 39.12 | |||
| 33 | A" | 193 | 188 | 13.95 |
| A | B | C |
|---|---|---|
| 0.26866 | 0.25622 | 0.14971 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.384 | 0.000 |
| N2 | -1.415 | -0.126 | 0.000 |
| H3 | 0.043 | 1.497 | 0.000 |
| C4 | 0.706 | -0.133 | 1.287 |
| C5 | 0.706 | -0.133 | -1.287 |
| H6 | -1.937 | 0.127 | -0.844 |
| H7 | -1.937 | 0.127 | 0.844 |
| H8 | 0.694 | -1.236 | 1.293 |
| H9 | 0.694 | -1.236 | -1.293 |
| H10 | 1.751 | 0.222 | 1.325 |
| H11 | 1.751 | 0.222 | -1.325 |
| H12 | 0.189 | 0.229 | 2.195 |
| H13 | 0.189 | 0.229 | -2.195 |
| C1 | N2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5045 | 1.1139 | 1.5566 | 1.5566 | 2.1281 | 2.1281 | 2.1858 | 2.1858 | 2.2015 | 2.2015 | 2.2081 | 2.2081 | N2 | 1.5045 | 2.1820 | 2.4812 | 2.4812 | 1.0237 | 1.0237 | 2.7117 | 2.7117 | 3.4496 | 3.4496 | 2.7418 | 2.7418 | H3 | 1.1139 | 2.1820 | 2.1805 | 2.1805 | 2.5508 | 2.5508 | 3.0928 | 3.0928 | 2.5098 | 2.5098 | 2.5385 | 2.5385 | C4 | 1.5566 | 2.4812 | 2.1805 | 2.5747 | 3.4047 | 2.6922 | 1.1027 | 2.8061 | 1.1041 | 2.8359 | 1.1051 | 3.5386 | C5 | 1.5566 | 2.4812 | 2.1805 | 2.5747 | 2.6922 | 3.4047 | 2.8061 | 1.1027 | 2.8359 | 1.1041 | 3.5386 | 1.1051 | H6 | 2.1281 | 1.0237 | 2.5508 | 3.4047 | 2.6922 | 1.6873 | 3.6531 | 2.9969 | 4.2789 | 3.7198 | 3.7096 | 2.5211 | H7 | 2.1281 | 1.0237 | 2.5508 | 2.6922 | 3.4047 | 1.6873 | 2.9969 | 3.6531 | 3.7198 | 4.2789 | 2.5211 | 3.7096 | H8 | 2.1858 | 2.7117 | 3.0928 | 1.1027 | 2.8061 | 3.6531 | 2.9969 | 2.5860 | 1.8004 | 3.1773 | 1.7930 | 3.8164 | H9 | 2.1858 | 2.7117 | 3.0928 | 2.8061 | 1.1027 | 2.9969 | 3.6531 | 2.5860 | 3.1773 | 1.8004 | 3.8164 | 1.7930 | H10 | 2.2015 | 3.4496 | 2.5098 | 1.1041 | 2.8359 | 4.2789 | 3.7198 | 1.8004 | 3.1773 | 2.6503 | 1.7869 | 3.8504 | H11 | 2.2015 | 3.4496 | 2.5098 | 2.8359 | 1.1041 | 3.7198 | 4.2789 | 3.1773 | 1.8004 | 2.6503 | 3.8504 | 1.7869 | H12 | 2.2081 | 2.7418 | 2.5385 | 1.1051 | 3.5386 | 3.7096 | 2.5211 | 1.7930 | 3.8164 | 1.7869 | 3.8504 | 4.3890 | H13 | 2.2081 | 2.7418 | 2.5385 | 3.5386 | 1.1051 | 2.5211 | 3.7096 | 3.8164 | 1.7930 | 3.8504 | 1.7869 | 4.3890 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 113.279 | C1 | N2 | H7 | 113.279 | |
| C1 | C4 | H8 | 109.375 | C1 | C4 | H10 | 110.523 | |
| C1 | C4 | H12 | 110.974 | C1 | C5 | H9 | 109.375 | |
| C1 | C5 | H11 | 110.523 | C1 | C5 | H13 | 110.974 | |
| N2 | C1 | H3 | 112.022 | N2 | C1 | C4 | 108.291 | |
| N2 | C1 | C5 | 108.291 | H3 | C1 | C4 | 108.340 | |
| H3 | C1 | C5 | 108.340 | C4 | C1 | C5 | 111.592 | |
| H6 | N2 | H7 | 111.006 | H8 | C4 | H10 | 109.345 | |
| H8 | C4 | H12 | 108.608 | H9 | C5 | H11 | 109.345 | |
| H9 | C5 | H13 | 108.608 | H10 | C4 | H12 | 107.972 | |
| H11 | C5 | H13 | 107.972 |
Electronic state