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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -188.419862 |
| Energy at 298.15K | |
| HF Energy | -188.034995 |
| Nuclear repulsion energy | 115.210373 |
| 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 | 3691 | 3555 | 2.91 | |||
| 2 | A | 3556 | 3425 | 0.62 | |||
| 3 | A | 3173 | 3055 | 0.14 | |||
| 4 | A | 1716 | 1653 | 5.33 | |||
| 5 | A | 1683 | 1621 | 12.25 | |||
| 6 | A | 1345 | 1295 | 0.19 | |||
| 7 | A | 1272 | 1225 | 0.65 | |||
| 8 | A | 1010 | 972 | 0.94 | |||
| 9 | A | 920 | 886 | 90.23 | |||
| 10 | A | 622 | 599 | 391.10 | |||
| 11 | A | 541 | 521 | 13.12 | |||
| 12 | A | 320 | 308 | 1.70 | |||
| 13 | A | 235 | 227 | 35.24 | |||
| 14 | B | 3691 | 3555 | 7.44 | |||
| 15 | B | 3555 | 3423 | 13.28 | |||
| 16 | B | 3178 | 3060 | 65.59 | |||
| 17 | B | 1709 | 1646 | 88.22 | |||
| 18 | B | 1385 | 1334 | 2.87 | |||
| 19 | B | 1172 | 1129 | 121.53 | |||
| 20 | B | 1118 | 1077 | 5.65 | |||
| 21 | B | 740 | 712 | 25.43 | |||
| 22 | B | 562 | 541 | 391.29 | |||
| 23 | B | 323 | 311 | 16.70 | |||
| 24 | B | 196 | 189 | 163.96 |
| A | B | C |
|---|---|---|
| 1.39186 | 0.12688 | 0.11787 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.326 | 0.605 | 0.057 |
| C2 | -0.326 | -0.605 | 0.057 |
| N3 | -0.326 | 1.882 | -0.098 |
| N4 | 0.326 | -1.882 | -0.098 |
| H5 | 1.421 | 0.651 | 0.059 |
| H6 | -1.421 | -0.651 | 0.059 |
| H7 | -1.336 | 1.860 | -0.232 |
| H8 | 1.336 | -1.860 | -0.232 |
| H9 | -0.007 | 2.634 | 0.511 |
| H10 | 0.007 | -2.634 | 0.511 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3737 | 1.4429 | 2.4918 | 1.0955 | 2.1508 | 2.1030 | 2.6793 | 2.1062 | 3.2859 | C2 | 1.3737 | 2.4918 | 1.4429 | 2.1508 | 1.0955 | 2.6793 | 2.1030 | 3.2859 | 2.1062 | N3 | 1.4429 | 2.4918 | 3.8209 | 2.1430 | 2.7639 | 1.0192 | 4.0972 | 1.0185 | 4.5696 | N4 | 2.4918 | 1.4429 | 3.8209 | 2.7639 | 2.1430 | 4.0972 | 1.0192 | 4.5696 | 1.0185 | H5 | 1.0955 | 2.1508 | 2.1430 | 2.7639 | 3.1249 | 3.0244 | 2.5290 | 2.4852 | 3.6045 | H6 | 2.1508 | 1.0955 | 2.7639 | 2.1430 | 3.1249 | 2.5290 | 3.0244 | 3.6045 | 2.4852 | H7 | 2.1030 | 2.6793 | 1.0192 | 4.0972 | 3.0244 | 2.5290 | 4.5805 | 1.7081 | 4.7491 | H8 | 2.6793 | 2.1030 | 4.0972 | 1.0192 | 2.5290 | 3.0244 | 4.5805 | 4.7491 | 1.7081 | H9 | 2.1062 | 3.2859 | 1.0185 | 4.5696 | 2.4852 | 3.6045 | 1.7081 | 4.7491 | 5.2685 | H10 | 3.2859 | 2.1062 | 4.5696 | 1.0185 | 3.6045 | 2.4852 | 4.7491 | 1.7081 | 5.2685 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 124.406 | C1 | C2 | H6 | 120.742 | |
| C1 | N3 | H7 | 116.268 | C1 | N3 | H9 | 116.612 | |
| C2 | C1 | N3 | 124.406 | C2 | C1 | H5 | 120.742 | |
| C2 | N4 | H8 | 116.268 | C2 | N4 | H10 | 116.612 | |
| N3 | C1 | H5 | 114.484 | N4 | C2 | H6 | 114.484 | |
| H7 | N3 | H9 | 113.915 | H8 | N4 | H10 | 113.915 |