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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 | -173.879710 |
| Energy at 298.15K | -173.890433 |
| HF Energy | -173.267762 |
| Nuclear repulsion energy | 138.387924 |
| 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 | 3102 | 2954 | 51.84 | |||
| 2 | A1 | 2977 | 2835 | 147.60 | |||
| 3 | A1 | 1554 | 1480 | 18.82 | |||
| 4 | A1 | 1529 | 1456 | 0.06 | |||
| 5 | A1 | 1247 | 1187 | 17.09 | |||
| 6 | A1 | 862 | 821 | 19.84 | |||
| 7 | A1 | 382 | 364 | 9.66 | |||
| 8 | A2 | 3141 | 2991 | 0.00 | |||
| 9 | A2 | 1541 | 1467 | 0.00 | |||
| 10 | A2 | 1089 | 1037 | 0.00 | |||
| 11 | A2 | 259 | 246 | 0.00 | |||
| 12 | E | 3146 | 2996 | 46.82 | |||
| 12 | E | 3146 | 2996 | 46.82 | |||
| 13 | E | 3097 | 2949 | 28.69 | |||
| 13 | E | 3097 | 2949 | 28.69 | |||
| 14 | E | 2965 | 2823 | 35.62 | |||
| 14 | E | 2965 | 2823 | 35.62 | |||
| 15 | E | 1560 | 1485 | 6.14 | |||
| 15 | E | 1560 | 1485 | 6.14 | |||
| 16 | E | 1532 | 1459 | 8.50 | |||
| 16 | E | 1532 | 1459 | 8.50 | |||
| 17 | E | 1487 | 1416 | 1.11 | |||
| 17 | E | 1487 | 1416 | 1.11 | |||
| 18 | E | 1347 | 1283 | 13.27 | |||
| 18 | E | 1347 | 1283 | 13.27 | |||
| 19 | E | 1148 | 1093 | 10.52 | |||
| 19 | E | 1148 | 1093 | 10.52 | |||
| 20 | E | 1091 | 1039 | 15.93 | |||
| 20 | E | 1091 | 1039 | 15.93 | |||
| 21 | E | 437 | 416 | 0.06 | |||
| 21 | E | 437 | 416 | 0.06 | |||
| 22 | E | 287 | 274 | 0.60 | |||
| 22 | E | 287 | 274 | 0.60 |
| A | B | C |
|---|---|---|
| 0.29044 | 0.29044 | 0.16526 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.387 |
| C2 | 0.000 | 1.383 | -0.064 |
| C3 | 1.198 | -0.691 | -0.064 |
| C4 | -1.198 | -0.691 | -0.064 |
| H5 | 0.000 | 1.479 | -1.169 |
| H6 | 1.281 | -0.739 | -1.169 |
| H7 | -1.281 | -0.739 | -1.169 |
| H8 | -0.889 | 1.895 | 0.325 |
| H9 | 0.889 | 1.895 | 0.325 |
| H10 | 2.085 | -0.178 | 0.325 |
| H11 | 1.196 | -1.717 | 0.325 |
| H12 | -1.196 | -1.717 | 0.325 |
| H13 | -2.085 | -0.178 | 0.325 |
| N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4545 | 1.4546 | 1.4546 | 2.1469 | 2.1469 | 2.1469 | 2.0936 | 2.0936 | 2.0936 | 2.0936 | 2.0936 | 2.0936 | C2 | 1.4545 | 2.3950 | 2.3950 | 1.1092 | 2.7138 | 2.7138 | 1.0967 | 1.0967 | 2.6331 | 3.3452 | 3.3452 | 2.6331 | C3 | 1.4546 | 2.3950 | 2.3950 | 2.7138 | 1.1092 | 2.7138 | 3.3452 | 2.6331 | 1.0967 | 1.0967 | 2.6331 | 3.3452 | C4 | 1.4546 | 2.3950 | 2.3950 | 2.7138 | 2.7138 | 1.1092 | 2.6331 | 3.3452 | 3.3452 | 2.6331 | 1.0967 | 1.0967 | H5 | 2.1469 | 1.1092 | 2.7138 | 2.7138 | 2.5614 | 2.5614 | 1.7871 | 1.7871 | 3.0533 | 3.7249 | 3.7249 | 3.0533 | H6 | 2.1469 | 2.7138 | 1.1092 | 2.7138 | 2.5614 | 2.5614 | 3.7249 | 3.0533 | 1.7871 | 1.7871 | 3.0533 | 3.7249 | H7 | 2.1469 | 2.7138 | 2.7138 | 1.1092 | 2.5614 | 2.5614 | 3.0533 | 3.7249 | 3.7249 | 3.0533 | 1.7871 | 1.7871 | H8 | 2.0936 | 1.0967 | 3.3452 | 2.6331 | 1.7871 | 3.7249 | 3.0533 | 1.7775 | 3.6246 | 4.1702 | 3.6246 | 2.3927 | H9 | 2.0936 | 1.0967 | 2.6331 | 3.3452 | 1.7871 | 3.0533 | 3.7249 | 1.7775 | 2.3927 | 3.6246 | 4.1702 | 3.6246 | H10 | 2.0936 | 2.6331 | 1.0967 | 3.3452 | 3.0533 | 1.7871 | 3.7249 | 3.6246 | 2.3927 | 1.7775 | 3.6246 | 4.1702 | H11 | 2.0936 | 3.3452 | 1.0967 | 2.6331 | 3.7249 | 1.7871 | 3.0533 | 4.1702 | 3.6246 | 1.7775 | 2.3927 | 3.6246 | H12 | 2.0936 | 3.3452 | 2.6331 | 1.0967 | 3.7249 | 3.0533 | 1.7871 | 3.6246 | 4.1702 | 3.6246 | 2.3927 | 1.7775 | H13 | 2.0936 | 2.6331 | 3.3452 | 1.0967 | 3.0533 | 3.7249 | 1.7871 | 2.3927 | 3.6246 | 4.1702 | 3.6246 | 1.7775 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | H5 | 113.044 | N1 | C2 | H8 | 109.493 | |
| N1 | C2 | H9 | 109.493 | N1 | C3 | H6 | 113.044 | |
| N1 | C3 | H10 | 109.493 | N1 | C3 | H11 | 109.493 | |
| N1 | C4 | H7 | 113.044 | N1 | C4 | H12 | 109.493 | |
| N1 | C4 | H13 | 109.493 | C2 | N1 | C3 | 110.829 | |
| C2 | N1 | C4 | 110.829 | C3 | N1 | C4 | 110.829 | |
| H5 | C2 | H8 | 108.214 | H5 | C2 | H9 | 108.214 | |
| H6 | C3 | H10 | 108.214 | H6 | C3 | H11 | 108.214 | |
| H7 | C4 | H12 | 108.214 | H7 | C4 | H13 | 108.214 | |
| H8 | C2 | H9 | 108.262 | H10 | C3 | H11 | 108.262 | |
| H12 | C4 | H13 | 108.262 |