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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 | -188.939415 |
| Energy at 298.15K | |
| HF Energy | -188.167875 |
| Nuclear repulsion energy | 117.652195 |
| 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 | 3640 | 3640 | 4.31 | |||
| 2 | A | 3534 | 3534 | 0.38 | |||
| 3 | A | 3185 | 3185 | 0.13 | |||
| 4 | A | 1742 | 1742 | 0.10 | |||
| 5 | A | 1639 | 1639 | 18.44 | |||
| 6 | A | 1333 | 1333 | 0.47 | |||
| 7 | A | 1284 | 1284 | 0.01 | |||
| 8 | A | 1037 | 1037 | 0.35 | |||
| 9 | A | 936 | 936 | 69.54 | |||
| 10 | A | 790 | 790 | 118.98 | |||
| 11 | A | 550 | 550 | 1.81 | |||
| 12 | A | 323 | 323 | 2.47 | |||
| 13 | A | 244 | 244 | 15.54 | |||
| 14 | B | 3639 | 3639 | 16.50 | |||
| 15 | B | 3532 | 3532 | 7.33 | |||
| 16 | B | 3187 | 3187 | 35.24 | |||
| 17 | B | 1647 | 1647 | 50.44 | |||
| 18 | B | 1388 | 1388 | 9.80 | |||
| 19 | B | 1187 | 1187 | 112.55 | |||
| 20 | B | 1124 | 1124 | 0.78 | |||
| 21 | B | 810 | 810 | 83.22 | |||
| 22 | B | 736 | 736 | 245.04 | |||
| 23 | B | 338 | 338 | 35.08 | |||
| 24 | B | 248 | 248 | 89.64 |
| A | B | C |
|---|---|---|
| 1.43397 | 0.13295 | 0.12352 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.316 | 0.591 | 0.037 |
| C2 | -0.316 | -0.591 | 0.037 |
| N3 | -0.316 | 1.847 | -0.110 |
| N4 | 0.316 | -1.847 | -0.110 |
| H5 | 1.400 | 0.629 | 0.038 |
| H6 | -1.400 | -0.629 | 0.038 |
| H7 | -1.324 | 1.775 | -0.064 |
| H8 | 1.324 | -1.775 | -0.064 |
| H9 | -0.002 | 2.518 | 0.577 |
| H10 | 0.002 | -2.518 | 0.577 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3393 | 1.4136 | 2.4417 | 1.0846 | 2.1046 | 2.0254 | 2.5738 | 2.0273 | 3.1712 | C2 | 1.3393 | 2.4417 | 1.4136 | 2.1046 | 1.0846 | 2.5738 | 2.0254 | 3.1712 | 2.0273 | N3 | 1.4136 | 2.4417 | 3.7470 | 2.1088 | 2.7066 | 1.0117 | 3.9762 | 1.0112 | 4.4303 | N4 | 2.4417 | 1.4136 | 3.7470 | 2.7066 | 2.1088 | 3.9762 | 1.0117 | 4.4303 | 1.0112 | H5 | 1.0846 | 2.1046 | 2.1088 | 2.7066 | 3.0689 | 2.9567 | 2.4077 | 2.4136 | 3.4857 | H6 | 2.1046 | 1.0846 | 2.7066 | 2.1088 | 3.0689 | 2.4077 | 2.9567 | 3.4857 | 2.4136 | H7 | 2.0254 | 2.5738 | 1.0117 | 3.9762 | 2.9567 | 2.4077 | 4.4293 | 1.6464 | 4.5393 | H8 | 2.5738 | 2.0254 | 3.9762 | 1.0117 | 2.4077 | 2.9567 | 4.4293 | 4.5393 | 1.6464 | H9 | 2.0273 | 3.1712 | 1.0112 | 4.4303 | 2.4136 | 3.4857 | 1.6464 | 4.5393 | 5.0368 | H10 | 3.1712 | 2.0273 | 4.4303 | 1.0112 | 3.4857 | 2.4136 | 4.5393 | 1.6464 | 5.0368 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 124.964 | C1 | C2 | H6 | 120.158 | |
| C1 | N3 | H7 | 112.193 | C1 | N3 | H9 | 112.397 | |
| C2 | C1 | N3 | 124.964 | C2 | C1 | H5 | 120.158 | |
| C2 | N4 | H8 | 112.193 | C2 | N4 | H10 | 112.397 | |
| N3 | C1 | H5 | 114.525 | N4 | C2 | H6 | 114.525 | |
| H7 | N3 | H9 | 108.952 | H8 | N4 | H10 | 108.952 |