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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 | -173.901365 |
| Energy at 298.15K | -173.912099 |
| HF Energy | -173.282327 |
| Nuclear repulsion energy | 138.977186 |
| 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 | 3171 | 2969 | 56.46 | |||
| 2 | A1 | 3034 | 2842 | 138.27 | |||
| 3 | A1 | 1562 | 1463 | 16.91 | |||
| 4 | A1 | 1530 | 1433 | 0.07 | |||
| 5 | A1 | 1249 | 1169 | 18.38 | |||
| 6 | A1 | 865 | 810 | 20.28 | |||
| 7 | A1 | 378 | 354 | 8.60 | |||
| 8 | A2 | 3222 | 3017 | 0.00 | |||
| 9 | A2 | 1551 | 1453 | 0.00 | |||
| 10 | A2 | 1091 | 1021 | 0.00 | |||
| 11 | A2 | 256 | 240 | 0.00 | |||
| 12 | E | 3226 | 3021 | 40.16 | |||
| 12 | E | 3226 | 3021 | 40.16 | |||
| 13 | E | 3169 | 2968 | 24.34 | |||
| 13 | E | 3169 | 2968 | 24.34 | |||
| 14 | E | 3026 | 2833 | 40.35 | |||
| 14 | E | 3026 | 2833 | 40.35 | |||
| 15 | E | 1571 | 1471 | 4.88 | |||
| 15 | E | 1571 | 1471 | 4.88 | |||
| 16 | E | 1540 | 1442 | 8.84 | |||
| 16 | E | 1540 | 1442 | 8.84 | |||
| 17 | E | 1485 | 1391 | 2.36 | |||
| 17 | E | 1485 | 1391 | 2.36 | |||
| 18 | E | 1346 | 1260 | 14.72 | |||
| 18 | E | 1346 | 1260 | 14.72 | |||
| 19 | E | 1153 | 1079 | 10.44 | |||
| 19 | E | 1153 | 1079 | 10.44 | |||
| 20 | E | 1096 | 1027 | 15.82 | |||
| 20 | E | 1096 | 1027 | 15.82 | |||
| 21 | E | 432 | 405 | 0.03 | |||
| 21 | E | 432 | 405 | 0.03 | |||
| 22 | E | 289 | 271 | 0.57 | |||
| 22 | E | 289 | 271 | 0.57 |
| A | B | C |
|---|---|---|
| 0.29274 | 0.29274 | 0.16668 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.397 |
| C2 | 0.000 | 1.378 | -0.065 |
| C3 | 1.194 | -0.689 | -0.065 |
| C4 | -1.194 | -0.689 | -0.065 |
| H5 | 0.000 | 1.459 | -1.164 |
| H6 | 1.264 | -0.730 | -1.164 |
| H7 | -1.264 | -0.730 | -1.164 |
| H8 | -0.883 | 1.890 | 0.315 |
| H9 | 0.883 | 1.890 | 0.315 |
| H10 | 2.078 | -0.180 | 0.315 |
| H11 | 1.195 | -1.710 | 0.315 |
| H12 | -1.195 | -1.710 | 0.315 |
| H13 | -2.078 | -0.180 | 0.315 |
| X14 | 0.000 | 0.000 | 1.397 |
| N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | X14 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4538 | 1.4538 | 1.4538 | 2.1372 | 2.1372 | 2.1372 | 2.0877 | 2.0877 | 2.0877 | 2.0877 | 2.0877 | 2.0877 | 1.0000 | C2 | 1.4538 | 2.3872 | 2.3872 | 1.1019 | 2.6922 | 2.6922 | 1.0893 | 1.0893 | 2.6252 | 3.3331 | 3.3331 | 2.6252 | 2.0096 | C3 | 1.4538 | 2.3872 | 2.3872 | 2.6922 | 1.1019 | 2.6922 | 3.3331 | 2.6252 | 1.0893 | 1.0893 | 2.6252 | 3.3331 | 2.0096 | C4 | 1.4538 | 2.3872 | 2.3872 | 2.6922 | 2.6922 | 1.1019 | 2.6252 | 3.3331 | 3.3331 | 2.6252 | 1.0893 | 1.0893 | 2.0096 | H5 | 2.1372 | 1.1019 | 2.6922 | 2.6922 | 2.5277 | 2.5277 | 1.7757 | 1.7757 | 3.0322 | 3.6959 | 3.6959 | 3.0322 | 2.9480 | H6 | 2.1372 | 2.6922 | 1.1019 | 2.6922 | 2.5277 | 2.5277 | 3.6959 | 3.0322 | 1.7757 | 1.7757 | 3.0322 | 3.6959 | 2.9480 | H7 | 2.1372 | 2.6922 | 2.6922 | 1.1019 | 2.5277 | 2.5277 | 3.0322 | 3.6959 | 3.6959 | 3.0322 | 1.7757 | 1.7757 | 2.9480 | H8 | 2.0877 | 1.0893 | 3.3331 | 2.6252 | 1.7757 | 3.6959 | 3.0322 | 1.7668 | 3.6133 | 4.1567 | 3.6133 | 2.3899 | 2.3502 | H9 | 2.0877 | 1.0893 | 2.6252 | 3.3331 | 1.7757 | 3.0322 | 3.6959 | 1.7668 | 2.3899 | 3.6133 | 4.1567 | 3.6133 | 2.3502 | H10 | 2.0877 | 2.6252 | 1.0893 | 3.3331 | 3.0322 | 1.7757 | 3.6959 | 3.6133 | 2.3899 | 1.7668 | 3.6133 | 4.1567 | 2.3502 | H11 | 2.0877 | 3.3331 | 1.0893 | 2.6252 | 3.6959 | 1.7757 | 3.0322 | 4.1567 | 3.6133 | 1.7668 | 2.3899 | 3.6133 | 2.3502 | H12 | 2.0877 | 3.3331 | 2.6252 | 1.0893 | 3.6959 | 3.0322 | 1.7757 | 3.6133 | 4.1567 | 3.6133 | 2.3899 | 1.7668 | 2.3502 | H13 | 2.0877 | 2.6252 | 3.3331 | 1.0893 | 3.0322 | 3.6959 | 1.7757 | 2.3899 | 3.6133 | 4.1567 | 3.6133 | 1.7668 | 2.3502 | X14 | 1.0000 | 2.0096 | 2.0096 | 2.0096 | 2.9480 | 2.9480 | 2.9480 | 2.3502 | 2.3502 | 2.3502 | 2.3502 | 2.3502 | 2.3502 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | H5 | 112.773 | N1 | C2 | H8 | 109.526 | |
| N1 | C2 | H9 | 109.526 | N1 | C3 | H6 | 112.772 | |
| N1 | C3 | H10 | 109.526 | N1 | C3 | H11 | 109.526 | |
| N1 | C4 | H7 | 112.772 | N1 | C4 | H12 | 109.526 | |
| N1 | C4 | H13 | 109.526 | C2 | N1 | C3 | 110.376 | |
| C2 | N1 | C4 | 110.376 | C2 | N1 | X14 | 108.551 | |
| C3 | N1 | C4 | 110.376 | C3 | N1 | X14 | 108.551 | |
| C4 | N1 | X14 | 108.551 | H5 | C2 | H8 | 108.267 | |
| H5 | C2 | H9 | 108.267 | H6 | C3 | H10 | 108.267 | |
| H6 | C3 | H11 | 108.267 | H7 | C4 | H12 | 108.267 | |
| H7 | C4 | H13 | 108.267 | H8 | C2 | H9 | 108.378 | |
| H10 | C3 | H11 | 108.378 | H12 | C4 | H13 | 108.378 |