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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 | -188.409058 |
| Energy at 298.15K | |
| HF Energy | -188.006679 |
| Nuclear repulsion energy | 116.279019 |
| 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 | 3696 | 3511 | 2.88 | |||
| 2 | A | 3568 | 3390 | 0.48 | |||
| 3 | A | 3175 | 3016 | 0.25 | |||
| 4 | A | 1749 | 1662 | 5.48 | |||
| 5 | A | 1725 | 1639 | 12.76 | |||
| 6 | A | 1375 | 1306 | 1.47 | |||
| 7 | A | 1298 | 1233 | 0.69 | |||
| 8 | A | 1042 | 990 | 2.18 | |||
| 9 | A | 932 | 886 | 63.96 | |||
| 10 | A | 642 | 610 | 386.29 | |||
| 11 | A | 557 | 529 | 15.56 | |||
| 12 | A | 327 | 310 | 0.10 | |||
| 13 | A | 241 | 229 | 38.71 | |||
| 14 | B | 3696 | 3511 | 4.53 | |||
| 15 | B | 3567 | 3389 | 7.63 | |||
| 16 | B | 3175 | 3017 | 58.16 | |||
| 17 | B | 1742 | 1655 | 74.42 | |||
| 18 | B | 1421 | 1351 | 3.39 | |||
| 19 | B | 1199 | 1139 | 99.03 | |||
| 20 | B | 1149 | 1091 | 4.91 | |||
| 21 | B | 764 | 726 | 32.65 | |||
| 22 | B | 577 | 549 | 418.70 | |||
| 23 | B | 328 | 312 | 11.55 | |||
| 24 | B | 187 | 178 | 150.28 |
| A | B | C |
|---|---|---|
| 1.41897 | 0.12937 | 0.12022 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.321 | 0.598 | 0.051 |
| C2 | -0.321 | -0.598 | 0.051 |
| N3 | -0.321 | 1.865 | -0.093 |
| N4 | 0.321 | -1.865 | -0.093 |
| H5 | 1.412 | 0.645 | 0.059 |
| H6 | -1.412 | -0.645 | 0.059 |
| H7 | -1.324 | 1.843 | -0.239 |
| H8 | 1.324 | -1.843 | -0.239 |
| H9 | -0.018 | 2.604 | 0.529 |
| H10 | 0.018 | -2.604 | 0.529 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3578 | 1.4271 | 2.4669 | 1.0923 | 2.1332 | 2.0833 | 2.6548 | 2.0901 | 3.2523 | C2 | 1.3578 | 2.4669 | 1.4271 | 2.1332 | 1.0923 | 2.6548 | 2.0833 | 3.2523 | 2.0901 | N3 | 1.4271 | 2.4669 | 3.7839 | 2.1249 | 2.7408 | 1.0142 | 4.0585 | 1.0130 | 4.5247 | N4 | 2.4669 | 1.4271 | 3.7839 | 2.7408 | 2.1249 | 4.0585 | 1.0142 | 4.5247 | 1.0130 | H5 | 1.0923 | 2.1332 | 2.1249 | 2.7408 | 3.1054 | 3.0022 | 2.5070 | 2.4708 | 3.5671 | H6 | 2.1332 | 1.0923 | 2.7408 | 2.1249 | 3.1054 | 2.5070 | 3.0022 | 3.5671 | 2.4708 | H7 | 2.0833 | 2.6548 | 1.0142 | 4.0585 | 3.0022 | 2.5070 | 4.5383 | 1.6964 | 4.7082 | H8 | 2.6548 | 2.0833 | 4.0585 | 1.0142 | 2.5070 | 3.0022 | 4.5383 | 4.7082 | 1.6964 | H9 | 2.0901 | 3.2523 | 1.0130 | 4.5247 | 2.4708 | 3.5671 | 1.6964 | 4.7082 | 5.2089 | H10 | 3.2523 | 2.0901 | 4.5247 | 1.0130 | 3.5671 | 2.4708 | 4.7082 | 1.6964 | 5.2089 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 124.685 | C1 | C2 | H6 | 120.681 | |
| C1 | N3 | H7 | 116.133 | C1 | N3 | H9 | 116.850 | |
| C2 | C1 | N3 | 124.685 | C2 | C1 | H5 | 120.681 | |
| C2 | N4 | H8 | 116.133 | C2 | N4 | H10 | 116.850 | |
| N3 | C1 | H5 | 114.347 | N4 | C2 | H6 | 114.347 | |
| H7 | N3 | H9 | 113.610 | H8 | N4 | H10 | 113.610 |