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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 | C3V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -173.920792 |
| Energy at 298.15K | -173.931537 |
| HF Energy | -173.282430 |
| Nuclear repulsion energy | 139.128219 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3174 | 2966 | 56.50 | |||
| 2 | A1 | 3037 | 2838 | 137.32 | |||
| 3 | A1 | 1565 | 1462 | 17.40 | |||
| 4 | A1 | 1533 | 1432 | 0.06 | |||
| 5 | A1 | 1251 | 1169 | 18.22 | |||
| 6 | A1 | 867 | 810 | 20.40 | |||
| 7 | A1 | 378 | 353 | 8.66 | |||
| 8 | A2 | 3226 | 3014 | 0.00 | |||
| 9 | A2 | 1554 | 1452 | 0.00 | |||
| 10 | A2 | 1093 | 1021 | 0.00 | |||
| 11 | A2 | 258 | 241 | 0.00 | |||
| 12 | E | 3229 | 3018 | 39.65 | |||
| 12 | E | 3229 | 3018 | 39.65 | |||
| 13 | E | 3172 | 2964 | 24.02 | |||
| 13 | E | 3172 | 2964 | 24.02 | |||
| 14 | E | 3028 | 2830 | 40.56 | |||
| 14 | E | 3028 | 2830 | 40.56 | |||
| 15 | E | 1573 | 1470 | 5.04 | |||
| 15 | E | 1573 | 1470 | 5.04 | |||
| 16 | E | 1543 | 1442 | 8.94 | |||
| 16 | E | 1543 | 1442 | 8.94 | |||
| 17 | E | 1489 | 1391 | 2.20 | |||
| 17 | E | 1489 | 1391 | 2.20 | |||
| 18 | E | 1348 | 1260 | 14.71 | |||
| 18 | E | 1348 | 1260 | 14.71 | |||
| 19 | E | 1155 | 1079 | 10.31 | |||
| 19 | E | 1155 | 1079 | 10.31 | |||
| 20 | E | 1099 | 1027 | 15.89 | |||
| 20 | E | 1099 | 1027 | 15.89 | |||
| 21 | E | 433 | 405 | 0.03 | |||
| 21 | E | 433 | 405 | 0.03 | |||
| 22 | E | 291 | 272 | 0.57 | |||
| 22 | E | 291 | 272 | 0.57 |
| A | B | C |
|---|---|---|
| 0.29338 | 0.29338 | 0.16703 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.396 |
| C2 | 0.000 | 1.377 | -0.065 |
| C3 | 1.192 | -0.688 | -0.065 |
| C4 | -1.192 | -0.688 | -0.065 |
| H5 | 0.000 | 1.458 | -1.163 |
| H6 | 1.263 | -0.729 | -1.163 |
| H7 | -1.263 | -0.729 | -1.163 |
| H8 | -0.882 | 1.888 | 0.314 |
| H9 | 0.882 | 1.888 | 0.314 |
| H10 | 2.076 | -0.180 | 0.314 |
| H11 | 1.194 | -1.708 | 0.314 |
| H12 | -1.194 | -1.708 | 0.314 |
| H13 | -2.076 | -0.180 | 0.314 |
| X14 | 0.000 | 0.000 | 1.396 |
| N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | X14 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4520 | 1.4520 | 1.4520 | 2.1348 | 2.1348 | 2.1348 | 2.0858 | 2.0858 | 2.0858 | 2.0858 | 2.0858 | 2.0858 | 1.0000 | C2 | 1.4520 | 2.3845 | 2.3845 | 1.1008 | 2.6895 | 2.6895 | 1.0882 | 1.0882 | 2.6227 | 3.3297 | 3.3297 | 2.6227 | 2.0079 | C3 | 1.4520 | 2.3845 | 2.3845 | 2.6895 | 1.1008 | 2.6895 | 3.3297 | 2.6227 | 1.0882 | 1.0882 | 2.6227 | 3.3297 | 2.0079 | C4 | 1.4520 | 2.3845 | 2.3845 | 2.6895 | 2.6895 | 1.1008 | 2.6227 | 3.3297 | 3.3297 | 2.6227 | 1.0882 | 1.0882 | 2.0079 | H5 | 2.1348 | 1.1008 | 2.6895 | 2.6895 | 2.5252 | 2.5252 | 1.7737 | 1.7737 | 3.0292 | 3.6922 | 3.6922 | 3.0292 | 2.9455 | H6 | 2.1348 | 2.6895 | 1.1008 | 2.6895 | 2.5252 | 2.5252 | 3.6922 | 3.0292 | 1.7737 | 1.7737 | 3.0292 | 3.6922 | 2.9455 | H7 | 2.1348 | 2.6895 | 2.6895 | 1.1008 | 2.5252 | 2.5252 | 3.0292 | 3.6922 | 3.6922 | 3.0292 | 1.7737 | 1.7737 | 2.9455 | H8 | 2.0858 | 1.0882 | 3.3297 | 2.6227 | 1.7737 | 3.6922 | 3.0292 | 1.7648 | 3.6099 | 4.1528 | 3.6099 | 2.3880 | 2.3483 | H9 | 2.0858 | 1.0882 | 2.6227 | 3.3297 | 1.7737 | 3.0292 | 3.6922 | 1.7648 | 2.3880 | 3.6099 | 4.1528 | 3.6099 | 2.3483 | H10 | 2.0858 | 2.6227 | 1.0882 | 3.3297 | 3.0292 | 1.7737 | 3.6922 | 3.6099 | 2.3880 | 1.7648 | 3.6099 | 4.1528 | 2.3483 | H11 | 2.0858 | 3.3297 | 1.0882 | 2.6227 | 3.6922 | 1.7737 | 3.0292 | 4.1528 | 3.6099 | 1.7648 | 2.3880 | 3.6099 | 2.3483 | H12 | 2.0858 | 3.3297 | 2.6227 | 1.0882 | 3.6922 | 3.0292 | 1.7737 | 3.6099 | 4.1528 | 3.6099 | 2.3880 | 1.7648 | 2.3483 | H13 | 2.0858 | 2.6227 | 3.3297 | 1.0882 | 3.0292 | 3.6922 | 1.7737 | 2.3880 | 3.6099 | 4.1528 | 3.6099 | 1.7648 | 2.3483 | X14 | 1.0000 | 2.0079 | 2.0079 | 2.0079 | 2.9455 | 2.9455 | 2.9455 | 2.3483 | 2.3483 | 2.3483 | 2.3483 | 2.3483 | 2.3483 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | H5 | 112.767 | N1 | C2 | H8 | 109.556 | |
| N1 | C2 | H9 | 109.556 | N1 | C3 | H6 | 112.767 | |
| N1 | C3 | H10 | 109.556 | N1 | C3 | H11 | 109.556 | |
| N1 | C4 | H7 | 112.767 | N1 | C4 | H12 | 109.556 | |
| N1 | C4 | H13 | 109.556 | C2 | N1 | C3 | 110.390 | |
| C2 | N1 | C4 | 110.390 | C2 | N1 | X14 | 108.536 | |
| C3 | N1 | C4 | 110.390 | C3 | N1 | X14 | 108.536 | |
| C4 | N1 | X14 | 108.536 | H5 | C2 | H8 | 108.247 | |
| H5 | C2 | H9 | 108.247 | H6 | C3 | H10 | 108.247 | |
| H6 | C3 | H11 | 108.247 | H7 | C4 | H12 | 108.247 | |
| H7 | C4 | H13 | 108.247 | H8 | C2 | H9 | 108.362 | |
| H10 | C3 | H11 | 108.362 | H12 | C4 | H13 | 108.362 |