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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -187.425324 |
| Energy at 298.15K | |
| HF Energy | -187.033331 |
| Nuclear repulsion energy | 116.205191 |
| 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 | 3574 | 3412 | 0.74 | |||
| 2 | A | 3462 | 3305 | 0.50 | |||
| 3 | A | 3176 | 3032 | 0.11 | |||
| 4 | A | 1749 | 1669 | 16.60 | |||
| 5 | A | 1707 | 1629 | 3.74 | |||
| 6 | A | 1377 | 1315 | 1.53 | |||
| 7 | A | 1296 | 1237 | 0.34 | |||
| 8 | A | 1039 | 992 | 3.05 | |||
| 9 | A | 958 | 915 | 82.18 | |||
| 10 | A | 727 | 694 | 248.09 | |||
| 11 | A | 556 | 531 | 0.11 | |||
| 12 | A | 329 | 314 | 0.02 | |||
| 13 | A | 255 | 244 | 25.04 | |||
| 14 | B | 3574 | 3412 | 0.52 | |||
| 15 | B | 3461 | 3303 | 1.30 | |||
| 16 | B | 3179 | 3035 | 43.63 | |||
| 17 | B | 1747 | 1668 | 45.13 | |||
| 18 | B | 1432 | 1367 | 1.90 | |||
| 19 | B | 1173 | 1119 | 2.58 | |||
| 20 | B | 1155 | 1103 | 39.83 | |||
| 21 | B | 783 | 747 | 24.08 | |||
| 22 | B | 655 | 626 | 475.30 | |||
| 23 | B | 340 | 325 | 30.88 | |||
| 24 | B | 215 | 205 | 169.63 |
| A | B | C |
|---|---|---|
| 1.41944 | 0.12909 | 0.12008 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.318 | 0.595 | 0.039 |
| C2 | -0.318 | -0.595 | 0.039 |
| N3 | -0.318 | 1.873 | -0.101 |
| N4 | 0.318 | -1.873 | -0.101 |
| H5 | 1.406 | 0.637 | 0.045 |
| H6 | -1.406 | -0.637 | 0.045 |
| H7 | -1.336 | 1.820 | -0.156 |
| H8 | 1.336 | -1.820 | -0.156 |
| H9 | -0.013 | 2.567 | 0.581 |
| H10 | 0.013 | -2.567 | 0.581 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3488 | 1.4351 | 2.4718 | 1.0888 | 2.1189 | 2.0679 | 2.6277 | 2.0726 | 3.2225 | C2 | 1.3488 | 2.4718 | 1.4351 | 2.1189 | 1.0888 | 2.6277 | 2.0679 | 3.2225 | 2.0726 | N3 | 1.4351 | 2.4718 | 3.8002 | 2.1270 | 2.7394 | 1.0204 | 4.0474 | 1.0194 | 4.5048 | N4 | 2.4718 | 1.4351 | 3.8002 | 2.7394 | 2.1270 | 4.0474 | 1.0204 | 4.5048 | 1.0194 | H5 | 1.0888 | 2.1189 | 2.1270 | 2.7394 | 3.0872 | 2.9933 | 2.4661 | 2.4557 | 3.5345 | H6 | 2.1189 | 1.0888 | 2.7394 | 2.1270 | 3.0872 | 2.4661 | 2.9933 | 3.5345 | 2.4557 | H7 | 2.0679 | 2.6277 | 1.0204 | 4.0474 | 2.9933 | 2.4661 | 4.5157 | 1.6880 | 4.6491 | H8 | 2.6277 | 2.0679 | 4.0474 | 1.0204 | 2.4661 | 2.9933 | 4.5157 | 4.6491 | 1.6880 | H9 | 2.0726 | 3.2225 | 1.0194 | 4.5048 | 2.4557 | 3.5345 | 1.6880 | 4.6491 | 5.1347 | H10 | 3.2225 | 2.0726 | 4.5048 | 1.0194 | 3.5345 | 2.4557 | 4.6491 | 1.6880 | 5.1347 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.189 | C1 | C2 | H6 | 120.370 | |
| C1 | N3 | H7 | 113.658 | C1 | N3 | H9 | 114.144 | |
| C2 | C1 | N3 | 125.189 | C2 | C1 | H5 | 120.370 | |
| C2 | N4 | H8 | 113.658 | C2 | N4 | H10 | 114.144 | |
| N3 | C1 | H5 | 114.158 | N4 | C2 | H6 | 114.158 | |
| H7 | N3 | H9 | 111.689 | H8 | N4 | H10 | 111.689 |