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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 | -187.432260 |
| Energy at 298.15K | |
| HF Energy | -187.033393 |
| Nuclear repulsion energy | 116.224166 |
| 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 | 3576 | 3390 | 0.76 | |||
| 2 | A | 3464 | 3284 | 0.51 | |||
| 3 | A | 3177 | 3011 | 0.11 | |||
| 4 | A | 1749 | 1658 | 16.50 | |||
| 5 | A | 1708 | 1619 | 3.78 | |||
| 6 | A | 1377 | 1306 | 1.53 | |||
| 7 | A | 1296 | 1229 | 0.33 | |||
| 8 | A | 1039 | 985 | 2.96 | |||
| 9 | A | 959 | 909 | 81.96 | |||
| 10 | A | 726 | 688 | 249.97 | |||
| 11 | A | 557 | 528 | 0.12 | |||
| 12 | A | 329 | 312 | 0.01 | |||
| 13 | A | 255 | 242 | 25.07 | |||
| 14 | B | 3576 | 3390 | 0.56 | |||
| 15 | B | 3462 | 3282 | 1.38 | |||
| 16 | B | 3179 | 3014 | 43.59 | |||
| 17 | B | 1747 | 1657 | 45.39 | |||
| 18 | B | 1432 | 1358 | 1.89 | |||
| 19 | B | 1173 | 1112 | 2.97 | |||
| 20 | B | 1155 | 1095 | 40.20 | |||
| 21 | B | 783 | 743 | 24.00 | |||
| 22 | B | 654 | 620 | 474.34 | |||
| 23 | B | 340 | 323 | 30.70 | |||
| 24 | B | 215 | 204 | 170.18 |
| A | B | C |
|---|---|---|
| 1.42009 | 0.12913 | 0.12011 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.318 | 0.594 | 0.039 |
| C2 | -0.318 | -0.594 | 0.039 |
| N3 | -0.318 | 1.873 | -0.100 |
| N4 | 0.318 | -1.873 | -0.100 |
| 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 | 2.568 | 0.580 |
| H10 | 0.013 | -2.568 | 0.580 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3485 | 1.4348 | 2.4713 | 1.0887 | 2.1186 | 2.0679 | 2.6278 | 2.0726 | 3.2225 | C2 | 1.3485 | 2.4713 | 1.4348 | 2.1186 | 1.0887 | 2.6278 | 2.0679 | 3.2225 | 2.0726 | N3 | 1.4348 | 2.4713 | 3.7994 | 2.1266 | 2.7389 | 1.0203 | 4.0471 | 1.0193 | 4.5044 | N4 | 2.4713 | 1.4348 | 3.7994 | 2.7389 | 2.1266 | 4.0471 | 1.0203 | 4.5044 | 1.0193 | H5 | 1.0887 | 2.1186 | 2.1266 | 2.7389 | 3.0868 | 2.9931 | 2.4662 | 2.4554 | 3.5346 | H6 | 2.1186 | 1.0887 | 2.7389 | 2.1266 | 3.0868 | 2.4662 | 2.9931 | 3.5346 | 2.4554 | H7 | 2.0679 | 2.6278 | 1.0203 | 4.0471 | 2.9931 | 2.4662 | 4.5157 | 1.6881 | 4.6492 | H8 | 2.6278 | 2.0679 | 4.0471 | 1.0203 | 2.4662 | 2.9931 | 4.5157 | 4.6492 | 1.6881 | H9 | 2.0726 | 3.2225 | 1.0193 | 4.5044 | 2.4554 | 3.5346 | 1.6881 | 4.6492 | 5.1352 | H10 | 3.2225 | 2.0726 | 4.5044 | 1.0193 | 3.5346 | 2.4554 | 4.6492 | 1.6881 | 5.1352 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.189 | C1 | C2 | H6 | 120.370 | |
| C1 | N3 | H7 | 113.692 | C1 | N3 | H9 | 114.182 | |
| C2 | C1 | N3 | 125.189 | C2 | C1 | H5 | 120.370 | |
| C2 | N4 | H8 | 113.692 | C2 | N4 | H10 | 114.182 | |
| N3 | C1 | H5 | 114.160 | N4 | C2 | H6 | 114.160 | |
| H7 | N3 | H9 | 111.722 | H8 | N4 | H10 | 111.722 |