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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 |
|---|
| hartrees | |
|---|---|
| Energy at 0K | |
| Energy at 298.15K | 0.020094 |
| HF Energy | 0.020094 |
| Nuclear repulsion energy | 79.873805 |
| 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 | 3526 | 3435 | 7.54 | |||
| 2 | A | 3400 | 3311 | 0.38 | |||
| 3 | A | 3013 | 2934 | 0.01 | |||
| 4 | A | 1835 | 1787 | 11.91 | |||
| 5 | A | 1661 | 1618 | 3.89 | |||
| 6 | A | 1297 | 1263 | 1.71 | |||
| 7 | A | 1165 | 1134 | 2.34 | |||
| 8 | A | 1049 | 1021 | 41.46 | |||
| 9 | A | 1028 | 1002 | 1.79 | |||
| 10 | A | 880 | 857 | 73.67 | |||
| 11 | A | 556 | 541 | 0.24 | |||
| 12 | A | 262 | 255 | 0.85 | |||
| 13 | A | 228 | 222 | 3.87 | |||
| 14 | B | 3526 | 3435 | 7.27 | |||
| 15 | B | 3400 | 3311 | 3.82 | |||
| 16 | B | 3011 | 2933 | 47.52 | |||
| 17 | B | 1674 | 1630 | 10.79 | |||
| 18 | B | 1304 | 1270 | 136.31 | |||
| 19 | B | 1212 | 1180 | 9.53 | |||
| 20 | B | 1072 | 1044 | 3.02 | |||
| 21 | B | 995 | 969 | 419.37 | |||
| 22 | B | 859 | 836 | 31.07 | |||
| 23 | B | 341 | 332 | 0.66 | |||
| 24 | B | 246 | 239 | 73.61 |
| A | B | C |
|---|---|---|
| 1.38981 | 0.13371 | 0.12337 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.332 | 0.586 | 0.020 |
| C2 | -0.332 | -0.586 | 0.020 |
| N3 | -0.332 | 1.843 | -0.103 |
| N4 | 0.332 | -1.843 | -0.103 |
| H5 | 1.429 | 0.648 | 0.011 |
| H6 | -1.429 | -0.648 | 0.011 |
| H7 | -1.305 | 1.774 | 0.101 |
| H8 | 1.305 | -1.774 | 0.101 |
| H9 | 0.099 | 2.519 | 0.488 |
| H10 | -0.099 | -2.519 | 0.488 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3471 | 1.4262 | 2.4324 | 1.0990 | 2.1502 | 2.0240 | 2.5548 | 2.0021 | 3.1699 | C2 | 1.3471 | 2.4324 | 1.4262 | 2.1502 | 1.0990 | 2.5548 | 2.0240 | 3.1699 | 2.0021 | N3 | 1.4262 | 2.4324 | 3.7450 | 2.1305 | 2.7246 | 0.9972 | 3.9756 | 0.9962 | 4.4080 | N4 | 2.4324 | 1.4262 | 3.7450 | 2.7246 | 2.1305 | 3.9756 | 0.9972 | 4.4080 | 0.9962 | H5 | 1.0990 | 2.1502 | 2.1305 | 2.7246 | 3.1380 | 2.9581 | 2.4275 | 2.3439 | 3.5490 | H6 | 2.1502 | 1.0990 | 2.7246 | 2.1305 | 3.1380 | 2.4275 | 2.9581 | 3.5490 | 2.3439 | H7 | 2.0240 | 2.5548 | 0.9972 | 3.9756 | 2.9581 | 2.4275 | 4.4053 | 1.6362 | 4.4763 | H8 | 2.5548 | 2.0240 | 3.9756 | 0.9972 | 2.4275 | 2.9581 | 4.4053 | 4.4763 | 1.6362 | H9 | 2.0021 | 3.1699 | 0.9962 | 4.4080 | 2.3439 | 3.5490 | 1.6362 | 4.4763 | 5.0422 | H10 | 3.1699 | 2.0021 | 4.4080 | 0.9962 | 3.5490 | 2.3439 | 4.4763 | 1.6362 | 5.0422 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 122.551 | C1 | C2 | H6 | 122.724 | |
| C1 | N3 | H7 | 112.061 | C1 | N3 | H9 | 110.213 | |
| C2 | C1 | N3 | 122.551 | C2 | C1 | H5 | 122.724 | |
| C2 | N4 | H8 | 112.061 | C2 | N4 | H10 | 110.213 | |
| N3 | C1 | H5 | 114.443 | N4 | C2 | H6 | 114.443 | |
| H7 | N3 | H9 | 110.337 | H8 | N4 | H10 | 110.337 |