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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 | -188.979652 |
| Energy at 298.15K | |
| HF Energy | -188.162107 |
| Nuclear repulsion energy | 117.270650 |
| 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 | 3613 | 3410 | ||||
| 2 | A | 3513 | 3315 | ||||
| 3 | A | 3151 | 2974 | ||||
| 4 | A | 1731 | 1633 | ||||
| 5 | A | 1641 | 1549 | ||||
| 6 | A | 1327 | 1253 | ||||
| 7 | A | 1279 | 1207 | ||||
| 8 | A | 1030 | 972 | ||||
| 9 | A | 926 | 874 | ||||
| 10 | A | 808 | 762 | ||||
| 11 | A | 546 | 515 | ||||
| 12 | A | 312 | 295 | ||||
| 13 | A | 239 | 226 | ||||
| 14 | B | 3613 | 3410 | ||||
| 15 | B | 3512 | 3314 | ||||
| 16 | B | 3153 | 2976 | ||||
| 17 | B | 1650 | 1557 | ||||
| 18 | B | 1386 | 1308 | ||||
| 19 | B | 1171 | 1105 | ||||
| 20 | B | 1122 | 1059 | ||||
| 21 | B | 803 | 758 | ||||
| 22 | B | 745 | 704 | ||||
| 23 | B | 333 | 314 | ||||
| 24 | B | 244 | 230 |
| A | B | C |
|---|---|---|
| 1.42642 | 0.13200 | 0.12264 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.317 | 0.592 | 0.034 |
| C2 | -0.317 | -0.592 | 0.034 |
| N3 | -0.317 | 1.854 | -0.111 |
| N4 | 0.317 | -1.854 | -0.111 |
| H5 | 1.403 | 0.634 | 0.034 |
| H6 | -1.403 | -0.634 | 0.034 |
| H7 | -1.326 | 1.781 | -0.045 |
| H8 | 1.326 | -1.781 | -0.045 |
| H9 | 0.004 | 2.521 | 0.582 |
| H10 | -0.004 | -2.521 | 0.582 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3424 | 1.4198 | 2.4505 | 1.0876 | 2.1121 | 2.0295 | 2.5801 | 2.0298 | 3.1771 | C2 | 1.3424 | 2.4505 | 1.4198 | 2.1121 | 1.0876 | 2.5801 | 2.0295 | 3.1771 | 2.0298 | N3 | 1.4198 | 2.4505 | 3.7624 | 2.1140 | 2.7191 | 1.0140 | 3.9900 | 1.0135 | 4.4411 | N4 | 2.4505 | 1.4198 | 3.7624 | 2.7191 | 2.1140 | 3.9900 | 1.0140 | 4.4411 | 1.0135 | H5 | 1.0876 | 2.1121 | 2.1140 | 2.7191 | 3.0798 | 2.9617 | 2.4177 | 2.4125 | 3.4981 | H6 | 2.1121 | 1.0876 | 2.7191 | 2.1140 | 3.0798 | 2.4177 | 2.9617 | 3.4981 | 2.4125 | H7 | 2.0295 | 2.5801 | 1.0140 | 3.9900 | 2.9617 | 2.4177 | 4.4412 | 1.6462 | 4.5445 | H8 | 2.5801 | 2.0295 | 3.9900 | 1.0140 | 2.4177 | 2.9617 | 4.4412 | 4.5445 | 1.6462 | H9 | 2.0298 | 3.1771 | 1.0135 | 4.4411 | 2.4125 | 3.4981 | 1.6462 | 4.5445 | 5.0425 | H10 | 3.1771 | 2.0298 | 4.4411 | 1.0135 | 3.4981 | 2.4125 | 4.5445 | 1.6462 | 5.0425 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.009 | C1 | C2 | H6 | 120.362 | |
| C1 | N3 | H7 | 111.917 | C1 | N3 | H9 | 111.976 | |
| C2 | C1 | N3 | 125.009 | C2 | C1 | H5 | 120.362 | |
| C2 | N4 | H8 | 111.917 | C2 | N4 | H10 | 111.976 | |
| N3 | C1 | H5 | 114.279 | N4 | C2 | H6 | 114.279 | |
| H7 | N3 | H9 | 108.569 | H8 | N4 | H10 | 108.569 |