| |
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 | -188.811658 |
| Energy at 298.15K | |
| HF Energy | -188.123570 |
| Nuclear repulsion energy | 117.448724 |
| 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 | 3668 | 3474 | 1.30 | |||
| 2 | A | 3562 | 3373 | 1.25 | |||
| 3 | A | 3186 | 3017 | 0.04 | |||
| 4 | A | 1771 | 1677 | 2.65 | |||
| 5 | A | 1714 | 1623 | 32.57 | |||
| 6 | A | 1354 | 1282 | 0.69 | |||
| 7 | A | 1313 | 1244 | 0.04 | |||
| 8 | A | 1063 | 1007 | 3.39 | |||
| 9 | A | 926 | 877 | 111.92 | |||
| 10 | A | 880 | 833 | 128.14 | |||
| 11 | A | 559 | 529 | 1.03 | |||
| 12 | A | 324 | 307 | 1.06 | |||
| 13 | A | 248 | 235 | 20.51 | |||
| 14 | B | 3668 | 3474 | 2.56 | |||
| 15 | B | 3560 | 3372 | 0.98 | |||
| 16 | B | 3188 | 3020 | 47.65 | |||
| 17 | B | 1730 | 1639 | 66.06 | |||
| 18 | B | 1422 | 1347 | 5.66 | |||
| 19 | B | 1211 | 1147 | 71.05 | |||
| 20 | B | 1159 | 1097 | 0.10 | |||
| 21 | B | 836 | 792 | 446.74 | |||
| 22 | B | 763 | 722 | 36.88 | |||
| 23 | B | 343 | 325 | 32.70 | |||
| 24 | B | 242 | 229 | 108.29 |
| A | B | C |
|---|---|---|
| 1.43050 | 0.13226 | 0.12298 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.314 | 0.594 | 0.040 |
| C2 | -0.314 | -0.594 | 0.040 |
| N3 | -0.314 | 1.852 | -0.113 |
| N4 | 0.314 | -1.852 | -0.113 |
| H5 | 1.402 | 0.637 | 0.038 |
| H6 | -1.402 | -0.637 | 0.038 |
| H7 | -1.322 | 1.771 | -0.076 |
| H8 | 1.322 | -1.771 | -0.076 |
| H9 | -0.007 | 2.515 | 0.586 |
| H10 | 0.007 | -2.515 | 0.586 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3437 | 1.4151 | 2.4510 | 1.0890 | 2.1121 | 2.0191 | 2.5734 | 2.0232 | 3.1714 | C2 | 1.3437 | 2.4510 | 1.4151 | 2.1121 | 1.0890 | 2.5734 | 2.0191 | 3.1714 | 2.0232 | N3 | 1.4151 | 2.4510 | 3.7577 | 2.1088 | 2.7208 | 1.0116 | 3.9760 | 1.0112 | 4.4349 | N4 | 2.4510 | 1.4151 | 3.7577 | 2.7208 | 2.1088 | 3.9760 | 1.0116 | 4.4349 | 1.0112 | H5 | 1.0890 | 2.1121 | 2.1088 | 2.7208 | 3.0804 | 2.9532 | 2.4121 | 2.4119 | 3.4903 | H6 | 2.1121 | 1.0890 | 2.7208 | 2.1088 | 3.0804 | 2.4121 | 2.9532 | 3.4903 | 2.4119 | H7 | 2.0191 | 2.5734 | 1.0116 | 3.9760 | 2.9532 | 2.4121 | 4.4202 | 1.6494 | 4.5365 | H8 | 2.5734 | 2.0191 | 3.9760 | 1.0116 | 2.4121 | 2.9532 | 4.4202 | 4.5365 | 1.6494 | H9 | 2.0232 | 3.1714 | 1.0112 | 4.4349 | 2.4119 | 3.4903 | 1.6494 | 4.5365 | 5.0304 | H10 | 3.1714 | 2.0232 | 4.4349 | 1.0112 | 3.4903 | 2.4119 | 4.5365 | 1.6494 | 5.0304 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.340 | C1 | C2 | H6 | 120.147 | |
| C1 | N3 | H7 | 111.537 | C1 | N3 | H9 | 111.917 | |
| C2 | C1 | N3 | 125.340 | C2 | C1 | H5 | 120.147 | |
| C2 | N4 | H8 | 111.537 | C2 | N4 | H10 | 111.917 | |
| N3 | C1 | H5 | 114.102 | N4 | C2 | H6 | 114.102 | |
| H7 | N3 | H9 | 109.257 | H8 | N4 | H10 | 109.257 |