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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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -133.310155 |
| Energy at 298.15K | -133.315190 |
| HF Energy | -133.030862 |
| Nuclear repulsion energy | 70.209481 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3761 | 3631 | 22.92 | |||
| 2 | A | 3616 | 3491 | 32.66 | |||
| 3 | A | 3278 | 3164 | 29.31 | |||
| 4 | A | 3192 | 3081 | 13.37 | |||
| 5 | A | 3154 | 3045 | 10.63 | |||
| 6 | A | 1716 | 1656 | 111.31 | |||
| 7 | A | 1667 | 1610 | 100.40 | |||
| 8 | A | 1484 | 1432 | 3.04 | |||
| 9 | A | 1346 | 1299 | 19.30 | |||
| 10 | A | 1292 | 1247 | 55.45 | |||
| 11 | A | 1053 | 1016 | 30.51 | |||
| 12 | A | 969 | 935 | 24.88 | |||
| 13 | A | 954 | 921 | 33.51 | |||
| 14 | A | 708 | 683 | 106.27 | |||
| 15 | A | 664 | 641 | 0.13 | |||
| 16 | A | 452 | 436 | 0.57 | |||
| 17 | A | 398 | 384 | 181.08 | |||
| 18 | A | 249 | 240 | 276.89 |
| A | B | C |
|---|---|---|
| 1.85665 | 0.32002 | 0.27343 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.283 | -0.202 | 0.009 |
| C2 | 0.071 | 0.442 | 0.001 |
| N3 | -1.202 | -0.177 | -0.040 |
| H4 | 1.364 | -1.293 | 0.016 |
| H5 | 2.207 | 0.376 | -0.005 |
| H6 | 0.028 | 1.536 | -0.015 |
| H7 | -1.272 | -1.185 | 0.049 |
| H8 | -2.032 | 0.363 | 0.173 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3729 | 2.4855 | 1.0942 | 1.0904 | 2.1434 | 2.7377 | 3.3669 | C2 | 1.3729 | 1.4160 | 2.1647 | 2.1378 | 1.0941 | 2.1105 | 2.1114 | N3 | 2.4855 | 1.4160 | 2.7992 | 3.4541 | 2.1086 | 1.0148 | 1.0127 | H4 | 1.0942 | 2.1647 | 2.7992 | 1.8700 | 3.1285 | 2.6386 | 3.7820 | H5 | 1.0904 | 2.1378 | 3.4541 | 1.8700 | 2.4686 | 3.8138 | 4.2434 | H6 | 2.1434 | 1.0941 | 2.1086 | 3.1285 | 2.4686 | 3.0162 | 2.3782 | H7 | 2.7377 | 2.1105 | 1.0148 | 2.6386 | 3.8138 | 3.0162 | 1.7292 | H8 | 3.3669 | 2.1114 | 1.0127 | 3.7820 | 4.2434 | 2.3782 | 1.7292 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 126.052 | C1 | C2 | H6 | 120.225 | |
| C2 | C1 | H4 | 122.268 | C2 | C1 | H5 | 119.988 | |
| C2 | N3 | H7 | 119.599 | C2 | N3 | H8 | 119.858 | |
| N3 | C2 | H6 | 113.679 | H4 | C1 | H5 | 117.740 | |
| H7 | N3 | H8 | 117.060 |