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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 | -188.734938 |
| Energy at 298.15K | |
| HF Energy | -188.099408 |
| Nuclear repulsion energy | 117.611600 |
| 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 | 3700 | 3458 | 1.33 | |||
| 2 | A | 3586 | 3351 | 1.54 | |||
| 3 | A | 3243 | 3031 | 0.13 | |||
| 4 | A | 1790 | 1673 | 0.01 | |||
| 5 | A | 1681 | 1571 | 26.84 | |||
| 6 | A | 1365 | 1276 | 0.73 | |||
| 7 | A | 1315 | 1229 | 0.04 | |||
| 8 | A | 1065 | 995 | 1.41 | |||
| 9 | A | 955 | 893 | 61.07 | |||
| 10 | A | 860 | 804 | 142.59 | |||
| 11 | A | 562 | 525 | 0.91 | |||
| 12 | A | 325 | 304 | 0.00 | |||
| 13 | A | 255 | 238 | 19.73 | |||
| 14 | B | 3700 | 3457 | 3.07 | |||
| 15 | B | 3585 | 3350 | 0.76 | |||
| 16 | B | 3244 | 3031 | 45.37 | |||
| 17 | B | 1691 | 1580 | 48.13 | |||
| 18 | B | 1425 | 1331 | 9.22 | |||
| 19 | B | 1219 | 1139 | 68.48 | |||
| 20 | B | 1152 | 1076 | 0.35 | |||
| 21 | B | 816 | 763 | 371.14 | |||
| 22 | B | 762 | 712 | 74.69 | |||
| 23 | B | 347 | 324 | 40.75 | |||
| 24 | B | 253 | 237 | 96.45 |
| A | B | C |
|---|---|---|
| 1.42948 | 0.13279 | 0.12346 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.316 | 0.592 | 0.036 |
| C2 | -0.316 | -0.592 | 0.036 |
| N3 | -0.316 | 1.849 | -0.112 |
| N4 | 0.316 | -1.849 | -0.112 |
| H5 | 1.399 | 0.634 | 0.035 |
| H6 | -1.399 | -0.634 | 0.035 |
| H7 | -1.322 | 1.763 | -0.062 |
| H8 | 1.322 | -1.763 | -0.062 |
| H9 | -0.018 | 2.503 | 0.600 |
| H10 | 0.018 | -2.503 | 0.600 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3411 | 1.4149 | 2.4456 | 1.0840 | 2.1072 | 2.0162 | 2.5631 | 2.0208 | 3.1600 | C2 | 1.3411 | 2.4456 | 1.4149 | 2.1072 | 1.0840 | 2.5631 | 2.0162 | 3.1600 | 2.0208 | N3 | 1.4149 | 2.4456 | 3.7523 | 2.1066 | 2.7132 | 1.0119 | 3.9670 | 1.0119 | 4.4231 | N4 | 2.4456 | 1.4149 | 3.7523 | 2.7132 | 2.1066 | 3.9670 | 1.0119 | 4.4231 | 1.0119 | H5 | 1.0840 | 2.1072 | 2.1066 | 2.7132 | 3.0711 | 2.9478 | 2.4003 | 2.4126 | 3.4736 | H6 | 2.1072 | 1.0840 | 2.7132 | 2.1066 | 3.0711 | 2.4003 | 2.9478 | 3.4736 | 2.4126 | H7 | 2.0162 | 2.5631 | 1.0119 | 3.9670 | 2.9478 | 2.4003 | 4.4082 | 1.6395 | 4.5209 | H8 | 2.5631 | 2.0162 | 3.9670 | 1.0119 | 2.4003 | 2.9478 | 4.4082 | 4.5209 | 1.6395 | H9 | 2.0208 | 3.1600 | 1.0119 | 4.4231 | 2.4126 | 3.4736 | 1.6395 | 4.5209 | 5.0064 | H10 | 3.1600 | 2.0208 | 4.4231 | 1.0119 | 3.4736 | 2.4126 | 4.5209 | 1.6395 | 5.0064 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.068 | C1 | C2 | H6 | 120.293 | |
| C1 | N3 | H7 | 111.282 | C1 | N3 | H9 | 111.680 | |
| C2 | C1 | N3 | 125.068 | C2 | C1 | H5 | 120.293 | |
| C2 | N4 | H8 | 111.282 | C2 | N4 | H10 | 111.680 | |
| N3 | C1 | H5 | 114.270 | N4 | C2 | H6 | 114.270 | |
| H7 | N3 | H9 | 108.215 | H8 | N4 | H10 | 108.215 |