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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 | -173.792110 |
| Energy at 298.15K | -173.802898 |
| HF Energy | -173.268973 |
| Nuclear repulsion energy | 139.072249 |
| 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 | 3192 | 2955 | 54.32 | |||
| 2 | A1 | 3069 | 2841 | 150.70 | |||
| 3 | A1 | 1597 | 1478 | 19.37 | |||
| 4 | A1 | 1575 | 1458 | 0.02 | |||
| 5 | A1 | 1284 | 1189 | 18.80 | |||
| 6 | A1 | 889 | 823 | 20.05 | |||
| 7 | A1 | 384 | 355 | 10.58 | |||
| 8 | A2 | 3230 | 2990 | 0.00 | |||
| 9 | A2 | 1583 | 1466 | 0.00 | |||
| 10 | A2 | 1122 | 1039 | 0.00 | |||
| 11 | A2 | 259 | 240 | 0.00 | |||
| 12 | E | 3235 | 2995 | 49.15 | |||
| 12 | E | 3235 | 2995 | 49.15 | |||
| 13 | E | 3186 | 2950 | 29.45 | |||
| 13 | E | 3186 | 2950 | 29.45 | |||
| 14 | E | 3056 | 2829 | 36.24 | |||
| 14 | E | 3056 | 2829 | 36.24 | |||
| 15 | E | 1603 | 1484 | 7.07 | |||
| 15 | E | 1603 | 1484 | 7.07 | |||
| 16 | E | 1575 | 1458 | 8.46 | |||
| 16 | E | 1575 | 1458 | 8.46 | |||
| 17 | E | 1532 | 1418 | 1.54 | |||
| 17 | E | 1532 | 1418 | 1.54 | |||
| 18 | E | 1392 | 1289 | 15.83 | |||
| 18 | E | 1392 | 1289 | 15.83 | |||
| 19 | E | 1182 | 1094 | 10.86 | |||
| 19 | E | 1182 | 1094 | 10.86 | |||
| 20 | E | 1124 | 1040 | 17.81 | |||
| 20 | E | 1124 | 1040 | 17.81 | |||
| 21 | E | 446 | 413 | 0.07 | |||
| 21 | E | 446 | 413 | 0.07 | |||
| 22 | E | 287 | 266 | 0.62 | |||
| 22 | E | 287 | 266 | 0.62 |
| A | B | C |
|---|---|---|
| 0.29302 | 0.29302 | 0.16625 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.380 |
| C2 | 0.000 | 1.380 | -0.063 |
| C3 | 1.195 | -0.690 | -0.063 |
| C4 | -1.195 | -0.690 | -0.063 |
| H5 | 0.000 | 1.477 | -1.159 |
| H6 | 1.279 | -0.739 | -1.159 |
| H7 | -1.279 | -0.739 | -1.159 |
| H8 | -0.882 | 1.889 | 0.324 |
| H9 | 0.882 | 1.889 | 0.324 |
| H10 | 2.077 | -0.180 | 0.324 |
| H11 | 1.195 | -1.708 | 0.324 |
| H12 | -1.195 | -1.708 | 0.324 |
| H13 | -2.077 | -0.180 | 0.324 |
| X14 | 0.000 | 0.000 | 1.380 |
| N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | X14 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4491 | 1.4491 | 1.4491 | 2.1340 | 2.1340 | 2.1340 | 2.0853 | 2.0853 | 2.0853 | 2.0853 | 2.0853 | 2.0853 | 1.0000 | C2 | 1.4491 | 2.3897 | 2.3897 | 1.1010 | 2.7068 | 2.7068 | 1.0894 | 1.0894 | 2.6261 | 3.3335 | 3.3335 | 2.6261 | 1.9966 | C3 | 1.4491 | 2.3897 | 2.3897 | 2.7068 | 1.1010 | 2.7068 | 3.3335 | 2.6261 | 1.0894 | 1.0894 | 2.6261 | 3.3335 | 1.9966 | C4 | 1.4491 | 2.3897 | 2.3897 | 2.7068 | 2.7068 | 1.1010 | 2.6261 | 3.3335 | 3.3335 | 2.6261 | 1.0894 | 1.0894 | 1.9966 | H5 | 2.1340 | 1.1010 | 2.7068 | 2.7068 | 2.5588 | 2.5588 | 1.7744 | 1.7744 | 3.0433 | 3.7116 | 3.7116 | 3.0433 | 2.9383 | H6 | 2.1340 | 2.7068 | 1.1010 | 2.7068 | 2.5588 | 2.5588 | 3.7116 | 3.0433 | 1.7744 | 1.7744 | 3.0433 | 3.7116 | 2.9383 | H7 | 2.1340 | 2.7068 | 2.7068 | 1.1010 | 2.5588 | 2.5588 | 3.0433 | 3.7116 | 3.7116 | 3.0433 | 1.7744 | 1.7744 | 2.9383 | H8 | 2.0853 | 1.0894 | 3.3335 | 2.6261 | 1.7744 | 3.7116 | 3.0433 | 1.7641 | 3.6104 | 4.1533 | 3.6104 | 2.3892 | 2.3369 | H9 | 2.0853 | 1.0894 | 2.6261 | 3.3335 | 1.7744 | 3.0433 | 3.7116 | 1.7641 | 2.3892 | 3.6104 | 4.1533 | 3.6104 | 2.3369 | H10 | 2.0853 | 2.6261 | 1.0894 | 3.3335 | 3.0433 | 1.7744 | 3.7116 | 3.6104 | 2.3892 | 1.7641 | 3.6104 | 4.1533 | 2.3369 | H11 | 2.0853 | 3.3335 | 1.0894 | 2.6261 | 3.7116 | 1.7744 | 3.0433 | 4.1533 | 3.6104 | 1.7641 | 2.3892 | 3.6104 | 2.3369 | H12 | 2.0853 | 3.3335 | 2.6261 | 1.0894 | 3.7116 | 3.0433 | 1.7744 | 3.6104 | 4.1533 | 3.6104 | 2.3892 | 1.7641 | 2.3369 | H13 | 2.0853 | 2.6261 | 3.3335 | 1.0894 | 3.0433 | 3.7116 | 1.7744 | 2.3892 | 3.6104 | 4.1533 | 3.6104 | 1.7641 | 2.3369 | X14 | 1.0000 | 1.9966 | 1.9966 | 1.9966 | 2.9383 | 2.9383 | 2.9383 | 2.3369 | 2.3369 | 2.3369 | 2.3369 | 2.3369 | 2.3369 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | H5 | 112.900 | N1 | C2 | H8 | 109.642 | |
| N1 | C2 | H9 | 109.642 | N1 | C3 | H6 | 112.900 | |
| N1 | C3 | H10 | 109.642 | N1 | C3 | H11 | 109.642 | |
| N1 | C4 | H7 | 112.900 | N1 | C4 | H12 | 109.642 | |
| N1 | C4 | H13 | 109.642 | C2 | N1 | C3 | 111.078 | |
| C2 | N1 | C4 | 111.078 | C2 | N1 | X14 | 107.812 | |
| C3 | N1 | C4 | 111.078 | C3 | N1 | X14 | 107.812 | |
| C4 | N1 | X14 | 107.812 | H5 | C2 | H8 | 108.203 | |
| H5 | C2 | H9 | 108.203 | H6 | C3 | H10 | 108.203 | |
| H6 | C3 | H11 | 108.203 | H7 | C4 | H12 | 108.203 | |
| H7 | C4 | H13 | 108.203 | H8 | C2 | H9 | 108.125 | |
| H10 | C3 | H11 | 108.125 | H12 | C4 | H13 | 108.125 |