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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 | -188.824581 |
| Energy at 298.15K | |
| HF Energy | -188.140212 |
| Nuclear repulsion energy | 117.184514 |
| 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 | 3631 | 3631 | 0.54 | |||
| 2 | A | 3540 | 3540 | 0.62 | |||
| 3 | A | 3173 | 3173 | 0.00 | |||
| 4 | A | 1781 | 1781 | 0.01 | |||
| 5 | A | 1656 | 1656 | 25.26 | |||
| 6 | A | 1346 | 1346 | 0.58 | |||
| 7 | A | 1304 | 1304 | 0.15 | |||
| 8 | A | 1057 | 1057 | 2.41 | |||
| 9 | A | 941 | 941 | 87.29 | |||
| 10 | A | 880 | 880 | 95.74 | |||
| 11 | A | 555 | 555 | 0.58 | |||
| 12 | A | 310 | 310 | 1.05 | |||
| 13 | A | 244 | 244 | 15.13 | |||
| 14 | B | 3631 | 3631 | 0.85 | |||
| 15 | B | 3539 | 3539 | 0.28 | |||
| 16 | B | 3174 | 3174 | 46.12 | |||
| 17 | B | 1665 | 1665 | 45.96 | |||
| 18 | B | 1410 | 1410 | 7.97 | |||
| 19 | B | 1193 | 1193 | 69.91 | |||
| 20 | B | 1149 | 1149 | 0.23 | |||
| 21 | B | 845 | 845 | 374.46 | |||
| 22 | B | 771 | 771 | 38.13 | |||
| 23 | B | 332 | 332 | 25.32 | |||
| 24 | B | 242 | 242 | 94.43 |
| A | B | C |
|---|---|---|
| 1.42237 | 0.13170 | 0.12247 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.316 | 0.592 | 0.029 |
| C2 | -0.316 | -0.592 | 0.029 |
| N3 | -0.316 | 1.859 | -0.110 |
| N4 | 0.316 | -1.859 | -0.110 |
| H5 | 1.405 | 0.634 | 0.026 |
| H6 | -1.405 | -0.634 | 0.026 |
| H7 | -1.324 | 1.770 | -0.040 |
| H8 | 1.324 | -1.770 | -0.040 |
| H9 | -0.009 | 2.499 | 0.614 |
| H10 | 0.009 | -2.499 | 0.614 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3414 | 1.4235 | 2.4550 | 1.0898 | 2.1131 | 2.0206 | 2.5687 | 2.0217 | 3.1606 | C2 | 1.3414 | 2.4550 | 1.4235 | 2.1131 | 1.0898 | 2.5687 | 2.0206 | 3.1606 | 2.0217 | N3 | 1.4235 | 2.4550 | 3.7722 | 2.1168 | 2.7247 | 1.0142 | 3.9834 | 1.0141 | 4.4304 | N4 | 2.4550 | 1.4235 | 3.7722 | 2.7247 | 2.1168 | 3.9834 | 1.0142 | 4.4304 | 1.0141 | H5 | 1.0898 | 2.1131 | 2.1168 | 2.7247 | 3.0831 | 2.9564 | 2.4069 | 2.4131 | 3.4805 | H6 | 2.1131 | 1.0898 | 2.7247 | 2.1168 | 3.0831 | 2.4069 | 2.9564 | 3.4805 | 2.4131 | H7 | 2.0206 | 2.5687 | 1.0142 | 3.9834 | 2.9564 | 2.4069 | 4.4208 | 1.6394 | 4.5201 | H8 | 2.5687 | 2.0206 | 3.9834 | 1.0142 | 2.4069 | 2.9564 | 4.4208 | 4.5201 | 1.6394 | H9 | 2.0217 | 3.1606 | 1.0141 | 4.4304 | 2.4131 | 3.4805 | 1.6394 | 4.5201 | 4.9984 | H10 | 3.1606 | 2.0217 | 4.4304 | 1.0141 | 3.4805 | 2.4131 | 4.5201 | 1.6394 | 4.9984 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.197 | C1 | C2 | H6 | 120.366 | |
| C1 | N3 | H7 | 110.853 | C1 | N3 | H9 | 110.954 | |
| C2 | C1 | N3 | 125.197 | C2 | C1 | H5 | 120.366 | |
| C2 | N4 | H8 | 110.853 | C2 | N4 | H10 | 110.954 | |
| N3 | C1 | H5 | 114.102 | N4 | C2 | H6 | 114.102 | |
| H7 | N3 | H9 | 107.846 | H8 | N4 | H10 | 107.846 |