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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 | -188.850035 |
| Energy at 298.15K | |
| HF Energy | -188.139181 |
| Nuclear repulsion energy | 116.899552 |
| 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 | 3603 | 3494 | ||||
| 2 | A | 3506 | 3400 | ||||
| 3 | A | 3151 | 3056 | ||||
| 4 | A | 1735 | 1683 | ||||
| 5 | A | 1634 | 1584 | ||||
| 6 | A | 1326 | 1286 | ||||
| 7 | A | 1290 | 1251 | ||||
| 8 | A | 1044 | 1012 | ||||
| 9 | A | 919 | 891 | ||||
| 10 | A | 874 | 847 | ||||
| 11 | A | 547 | 530 | ||||
| 12 | A | 307 | 298 | ||||
| 13 | A | 245 | 238 | ||||
| 14 | B | 3603 | 3494 | ||||
| 15 | B | 3505 | 3399 | ||||
| 16 | B | 3153 | 3057 | ||||
| 17 | B | 1644 | 1594 | ||||
| 18 | B | 1392 | 1350 | ||||
| 19 | B | 1183 | 1147 | ||||
| 20 | B | 1135 | 1100 | ||||
| 21 | B | 832 | 806 | ||||
| 22 | B | 742 | 719 | ||||
| 23 | B | 331 | 321 | ||||
| 24 | B | 242 | 235 |
| A | B | C |
|---|---|---|
| 1.40982 | 0.13115 | 0.12195 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.317 | 0.595 | 0.036 |
| C2 | -0.317 | -0.595 | 0.036 |
| N3 | -0.317 | 1.862 | -0.116 |
| N4 | 0.317 | -1.862 | -0.116 |
| H5 | 1.408 | 0.638 | 0.032 |
| H6 | -1.408 | -0.638 | 0.032 |
| H7 | -1.327 | 1.767 | -0.039 |
| H8 | 1.327 | -1.767 | -0.039 |
| H9 | -0.011 | 2.508 | 0.607 |
| H10 | 0.011 | -2.508 | 0.607 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3491 | 1.4256 | 2.4623 | 1.0918 | 2.1212 | 2.0205 | 2.5698 | 2.0234 | 3.1703 | C2 | 1.3491 | 2.4623 | 1.4256 | 2.1212 | 1.0918 | 2.5698 | 2.0205 | 3.1703 | 2.0234 | N3 | 1.4256 | 2.4623 | 3.7787 | 2.1213 | 2.7322 | 1.0168 | 3.9853 | 1.0164 | 4.4423 | N4 | 2.4623 | 1.4256 | 3.7787 | 2.7322 | 2.1213 | 3.9853 | 1.0168 | 4.4423 | 1.0164 | H5 | 1.0918 | 2.1212 | 2.1213 | 2.7322 | 3.0924 | 2.9599 | 2.4074 | 2.4174 | 3.4903 | H6 | 2.1212 | 1.0918 | 2.7322 | 2.1213 | 3.0924 | 2.4074 | 2.9599 | 3.4903 | 2.4174 | H7 | 2.0205 | 2.5698 | 1.0168 | 3.9853 | 2.9599 | 2.4074 | 4.4194 | 1.6422 | 4.5260 | H8 | 2.5698 | 2.0205 | 3.9853 | 1.0168 | 2.4074 | 2.9599 | 4.4194 | 4.5260 | 1.6422 | H9 | 2.0234 | 3.1703 | 1.0164 | 4.4423 | 2.4174 | 3.4903 | 1.6422 | 4.5260 | 5.0167 | H10 | 3.1703 | 2.0234 | 4.4423 | 1.0164 | 3.4903 | 2.4174 | 4.5260 | 1.6422 | 5.0167 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.081 | C1 | C2 | H6 | 120.329 | |
| C1 | N3 | H7 | 110.520 | C1 | N3 | H9 | 110.791 | |
| C2 | C1 | N3 | 125.081 | C2 | C1 | H5 | 120.329 | |
| C2 | N4 | H8 | 110.520 | C2 | N4 | H10 | 110.791 | |
| N3 | C1 | H5 | 114.187 | N4 | C2 | H6 | 114.187 | |
| H7 | N3 | H9 | 107.738 | H8 | N4 | H10 | 107.738 |