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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 | -188.661570 |
| Energy at 298.15K | |
| HF Energy | -188.107038 |
| Nuclear repulsion energy | 117.493432 |
| 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 | 3723 | 3440 | 1.27 | |||
| 2 | A | 3630 | 3354 | 2.83 | |||
| 3 | A | 3263 | 3015 | 0.00 | |||
| 4 | A | 1864 | 1722 | 0.08 | |||
| 5 | A | 1698 | 1569 | 23.26 | |||
| 6 | A | 1381 | 1276 | 0.67 | |||
| 7 | A | 1340 | 1239 | 0.06 | |||
| 8 | A | 1088 | 1006 | 0.73 | |||
| 9 | A | 995 | 920 | 66.94 | |||
| 10 | A | 908 | 839 | 103.59 | |||
| 11 | A | 572 | 528 | 0.61 | |||
| 12 | A | 324 | 300 | 0.69 | |||
| 13 | A | 263 | 243 | 14.93 | |||
| 14 | B | 3722 | 3440 | 3.26 | |||
| 15 | B | 3628 | 3352 | 0.41 | |||
| 16 | B | 3262 | 3014 | 46.18 | |||
| 17 | B | 1707 | 1577 | 41.19 | |||
| 18 | B | 1443 | 1334 | 11.37 | |||
| 19 | B | 1229 | 1136 | 90.60 | |||
| 20 | B | 1175 | 1086 | 0.17 | |||
| 21 | B | 891 | 824 | 255.06 | |||
| 22 | B | 819 | 757 | 152.83 | |||
| 23 | B | 347 | 321 | 34.08 | |||
| 24 | B | 259 | 239 | 96.93 |
| A | B | C |
|---|---|---|
| 1.43398 | 0.13233 | 0.12310 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.313 | 0.590 | 0.019 |
| C2 | -0.313 | -0.590 | 0.019 |
| N3 | -0.313 | 1.856 | -0.106 |
| N4 | 0.313 | -1.856 | -0.106 |
| H5 | 1.404 | 0.630 | 0.019 |
| H6 | -1.404 | -0.630 | 0.019 |
| H7 | -1.319 | 1.769 | -0.028 |
| H8 | 1.319 | -1.769 | -0.028 |
| H9 | -0.008 | 2.481 | 0.633 |
| H10 | 0.008 | -2.481 | 0.633 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3362 | 1.4176 | 2.4496 | 1.0922 | 2.1068 | 2.0140 | 2.5655 | 2.0131 | 3.1465 | C2 | 1.3362 | 2.4496 | 1.4176 | 2.1068 | 1.0922 | 2.5655 | 2.0140 | 3.1465 | 2.0131 | N3 | 1.4176 | 2.4496 | 3.7646 | 2.1135 | 2.7183 | 1.0134 | 3.9765 | 1.0141 | 4.4110 | N4 | 2.4496 | 1.4176 | 3.7646 | 2.7183 | 2.1135 | 3.9765 | 1.0134 | 4.4110 | 1.0141 | H5 | 1.0922 | 2.1068 | 2.1135 | 2.7183 | 3.0785 | 2.9526 | 2.4013 | 2.4073 | 3.4648 | H6 | 2.1068 | 1.0922 | 2.7183 | 2.1135 | 3.0785 | 2.4013 | 2.9526 | 3.4648 | 2.4073 | H7 | 2.0140 | 2.5655 | 1.0134 | 3.9765 | 2.9526 | 2.4013 | 4.4139 | 1.6316 | 4.5010 | H8 | 2.5655 | 2.0140 | 3.9765 | 1.0134 | 2.4013 | 2.9526 | 4.4139 | 4.5010 | 1.6316 | H9 | 2.0131 | 3.1465 | 1.0141 | 4.4110 | 2.4073 | 3.4648 | 1.6316 | 4.5010 | 4.9616 | H10 | 3.1465 | 2.0131 | 4.4110 | 1.0141 | 3.4648 | 2.4073 | 4.5010 | 1.6316 | 4.9616 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.609 | C1 | C2 | H6 | 120.025 | |
| C1 | N3 | H7 | 110.789 | C1 | N3 | H9 | 110.671 | |
| C2 | C1 | N3 | 125.609 | C2 | C1 | H5 | 120.025 | |
| C2 | N4 | H8 | 110.789 | C2 | N4 | H10 | 110.671 | |
| N3 | C1 | H5 | 114.102 | N4 | C2 | H6 | 114.102 | |
| H7 | N3 | H9 | 107.174 | H8 | N4 | H10 | 107.174 |