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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 | -133.555358 |
| Energy at 298.15K | -133.560822 |
| HF Energy | -133.074043 |
| Nuclear repulsion energy | 71.327955 |
| 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 | 3719 | 3501 | 4.17 | |||
| 2 | A | 3613 | 3401 | 3.91 | |||
| 3 | A | 3328 | 3133 | 16.25 | |||
| 4 | A | 3242 | 3052 | 8.89 | |||
| 5 | A | 3225 | 3036 | 11.28 | |||
| 6 | A | 1771 | 1667 | 87.53 | |||
| 7 | A | 1701 | 1601 | 27.10 | |||
| 8 | A | 1501 | 1413 | 2.36 | |||
| 9 | A | 1368 | 1288 | 3.50 | |||
| 10 | A | 1323 | 1245 | 24.86 | |||
| 11 | A | 1101 | 1036 | 7.92 | |||
| 12 | A | 1015 | 955 | 23.21 | |||
| 13 | A | 983 | 925 | 1.61 | |||
| 14 | A | 820 | 772 | 47.44 | |||
| 15 | A | 785 | 739 | 201.20 | |||
| 16 | A | 655 | 616 | 123.40 | |||
| 17 | A | 469 | 442 | 4.20 | |||
| 18 | A | 332 | 313 | 51.78 |
| A | B | C |
|---|---|---|
| 1.86194 | 0.33274 | 0.28552 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.249 | -0.201 | 0.018 |
| C2 | 0.071 | 0.438 | -0.002 |
| N3 | -1.195 | -0.168 | -0.099 |
| H4 | 1.314 | -1.281 | 0.028 |
| H5 | 2.174 | 0.355 | 0.005 |
| H6 | 0.034 | 1.521 | -0.020 |
| H7 | -1.178 | -1.149 | 0.140 |
| H8 | -1.901 | 0.305 | 0.446 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3400 | 2.4468 | 1.0827 | 1.0791 | 2.1080 | 2.6083 | 3.2187 | C2 | 1.3400 | 1.4066 | 2.1218 | 2.1045 | 1.0842 | 2.0246 | 2.0266 | N3 | 2.4468 | 1.4066 | 2.7479 | 3.4106 | 2.0900 | 1.0107 | 1.0097 | H4 | 1.0827 | 2.1218 | 2.7479 | 1.8486 | 3.0817 | 2.4978 | 3.6092 | H5 | 1.0791 | 2.1045 | 3.4106 | 1.8486 | 2.4376 | 3.6761 | 4.0988 | H6 | 2.1080 | 1.0842 | 2.0900 | 3.0817 | 2.4376 | 2.9370 | 2.3323 | H7 | 2.6083 | 2.0246 | 1.0107 | 2.4978 | 3.6761 | 2.9370 | 1.6526 | H8 | 3.2187 | 2.0266 | 1.0097 | 3.6092 | 4.0988 | 2.3323 | 1.6526 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 125.939 | C1 | C2 | H6 | 120.450 | |
| C2 | C1 | H4 | 121.919 | C2 | C1 | H5 | 120.526 | |
| C2 | N3 | H7 | 112.734 | C2 | N3 | H8 | 112.979 | |
| N3 | C2 | H6 | 113.455 | H4 | C1 | H5 | 117.545 | |
| H7 | N3 | H8 | 109.759 |