| |
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 | -31.622431 |
| Energy at 298.15K | -31.632920 |
| HF Energy | -31.273613 |
| Nuclear repulsion energy | 79.422822 |
| 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 | 3093 | 2989 | 113.29 | |||
| 2 | A1 | 2947 | 2848 | 237.50 | |||
| 3 | A1 | 1522 | 1471 | 20.51 | |||
| 4 | A1 | 1503 | 1453 | 0.93 | |||
| 5 | A1 | 1213 | 1172 | 9.49 | |||
| 6 | A1 | 791 | 764 | 19.23 | |||
| 7 | A1 | 345 | 333 | 15.46 | |||
| 8 | A2 | 3148 | 3042 | 0.00 | |||
| 9 | A2 | 1517 | 1466 | 0.00 | |||
| 10 | A2 | 1065 | 1029 | 0.00 | |||
| 11 | A2 | 238 | 230 | 0.00 | |||
| 12 | E | 3154 | 3048 | 75.94 | |||
| 12 | E | 3154 | 3048 | 75.94 | |||
| 13 | E | 3089 | 2985 | 41.73 | |||
| 13 | E | 3089 | 2985 | 41.73 | |||
| 14 | E | 2938 | 2839 | 70.91 | |||
| 14 | E | 2938 | 2839 | 70.91 | |||
| 15 | E | 1534 | 1482 | 6.48 | |||
| 15 | E | 1534 | 1482 | 6.48 | |||
| 16 | E | 1507 | 1456 | 10.84 | |||
| 16 | E | 1507 | 1456 | 10.84 | |||
| 17 | E | 1473 | 1423 | 0.12 | |||
| 17 | E | 1473 | 1423 | 0.12 | |||
| 18 | E | 1310 | 1266 | 6.08 | |||
| 18 | E | 1310 | 1266 | 6.08 | |||
| 19 | E | 1131 | 1093 | 12.73 | |||
| 19 | E | 1131 | 1093 | 12.73 | |||
| 20 | E | 1053 | 1018 | 18.35 | |||
| 20 | E | 1053 | 1018 | 18.35 | |||
| 21 | E | 410 | 396 | 0.23 | |||
| 21 | E | 410 | 396 | 0.23 | |||
| 22 | E | 258 | 249 | 0.41 | |||
| 22 | E | 258 | 249 | 0.41 |
| A | B | C |
|---|---|---|
| 0.27460 | 0.27460 | 0.15519 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.382 |
| C2 | 0.000 | 1.433 | -0.064 |
| C3 | 1.241 | -0.716 | -0.064 |
| C4 | -1.241 | -0.716 | -0.064 |
| H5 | 0.000 | 1.539 | -1.183 |
| H6 | 1.333 | -0.769 | -1.183 |
| H7 | -1.333 | -0.769 | -1.183 |
| H8 | -0.902 | 1.936 | 0.339 |
| H9 | 0.902 | 1.936 | 0.339 |
| H10 | 2.128 | -0.187 | 0.339 |
| H11 | 1.226 | -1.749 | 0.339 |
| H12 | -1.226 | -1.749 | 0.339 |
| H13 | -2.128 | -0.187 | 0.339 |
| X14 | 0.000 | 0.000 | 1.382 |
| N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | X14 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.5005 | 1.5005 | 1.5005 | 2.1945 | 2.1945 | 2.1945 | 2.1362 | 2.1362 | 2.1362 | 2.1362 | 2.1362 | 2.1362 | 1.0000 | C2 | 1.5005 | 2.4814 | 2.4814 | 1.1235 | 2.8063 | 2.8063 | 1.1088 | 1.1088 | 2.7041 | 3.4334 | 3.4334 | 2.7041 | 2.0356 | C3 | 1.5005 | 2.4814 | 2.4814 | 2.8063 | 1.1235 | 2.8063 | 3.4334 | 2.7041 | 1.1088 | 1.1088 | 2.7041 | 3.4334 | 2.0356 | C4 | 1.5005 | 2.4814 | 2.4814 | 2.8063 | 2.8063 | 1.1235 | 2.7041 | 3.4334 | 3.4334 | 2.7041 | 1.1088 | 1.1088 | 2.0356 | H5 | 2.1945 | 1.1235 | 2.8063 | 2.8063 | 2.6652 | 2.6652 | 1.8128 | 1.8128 | 3.1336 | 3.8246 | 3.8246 | 3.1336 | 2.9908 | H6 | 2.1945 | 2.8063 | 1.1235 | 2.8063 | 2.6652 | 2.6652 | 3.8246 | 3.1336 | 1.8128 | 1.8128 | 3.1336 | 3.8246 | 2.9908 | H7 | 2.1945 | 2.8063 | 2.8063 | 1.1235 | 2.6652 | 2.6652 | 3.1336 | 3.8246 | 3.8246 | 3.1336 | 1.8128 | 1.8128 | 2.9908 | H8 | 2.1362 | 1.1088 | 3.4334 | 2.7041 | 1.8128 | 3.8246 | 3.1336 | 1.8039 | 3.6993 | 4.2552 | 3.6993 | 2.4513 | 2.3769 | H9 | 2.1362 | 1.1088 | 2.7041 | 3.4334 | 1.8128 | 3.1336 | 3.8246 | 1.8039 | 2.4513 | 3.6993 | 4.2552 | 3.6993 | 2.3769 | H10 | 2.1362 | 2.7041 | 1.1088 | 3.4334 | 3.1336 | 1.8128 | 3.8246 | 3.6993 | 2.4513 | 1.8039 | 3.6993 | 4.2552 | 2.3769 | H11 | 2.1362 | 3.4334 | 1.1088 | 2.7041 | 3.8246 | 1.8128 | 3.1336 | 4.2552 | 3.6993 | 1.8039 | 2.4513 | 3.6993 | 2.3769 | H12 | 2.1362 | 3.4334 | 2.7041 | 1.1088 | 3.8246 | 3.1336 | 1.8128 | 3.6993 | 4.2552 | 3.6993 | 2.4513 | 1.8039 | 2.3769 | H13 | 2.1362 | 2.7041 | 3.4334 | 1.1088 | 3.1336 | 3.8246 | 1.8128 | 2.4513 | 3.6993 | 4.2552 | 3.6993 | 1.8039 | 2.3769 | X14 | 1.0000 | 2.0356 | 2.0356 | 2.0356 | 2.9908 | 2.9908 | 2.9908 | 2.3769 | 2.3769 | 2.3769 | 2.3769 | 2.3769 | 2.3769 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | H5 | 112.718 | N1 | C2 | H8 | 108.988 | |
| N1 | C2 | H9 | 108.988 | N1 | C3 | H6 | 112.718 | |
| N1 | C3 | H10 | 108.988 | N1 | C3 | H11 | 108.988 | |
| N1 | C4 | H7 | 112.718 | N1 | C4 | H12 | 108.988 | |
| N1 | C4 | H13 | 108.988 | C2 | N1 | C3 | 111.555 | |
| C2 | N1 | C4 | 111.555 | C2 | N1 | X14 | 107.298 | |
| C3 | N1 | C4 | 111.555 | C3 | N1 | X14 | 107.298 | |
| C4 | N1 | X14 | 107.298 | H5 | C2 | H8 | 108.604 | |
| H5 | C2 | H9 | 108.604 | H6 | C3 | H10 | 108.604 | |
| H6 | C3 | H11 | 108.604 | H7 | C4 | H12 | 108.604 | |
| H7 | C4 | H13 | 108.604 | H8 | C2 | H9 | 108.872 | |
| H10 | C3 | H11 | 108.872 | H12 | C4 | H13 | 108.872 |
Electronic state