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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 | -189.988002 |
| Energy at 298.15K | -189.998453 |
| Nuclear repulsion energy | 137.237003 |
| 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 | 3577 | 3379 | 0.00 | |||
| 2 | A | 3196 | 3019 | 1.31 | |||
| 3 | A | 3157 | 2981 | 13.32 | |||
| 4 | A | 3074 | 2903 | 65.76 | |||
| 5 | A | 1561 | 1474 | 2.10 | |||
| 6 | A | 1550 | 1464 | 0.19 | |||
| 7 | A | 1520 | 1436 | 0.04 | |||
| 8 | A | 1469 | 1388 | 0.20 | |||
| 9 | A | 1286 | 1215 | 14.38 | |||
| 10 | A | 1173 | 1108 | 0.46 | |||
| 11 | A | 1155 | 1091 | 0.36 | |||
| 12 | A | 958 | 905 | 20.16 | |||
| 13 | A | 761 | 719 | 129.61 | |||
| 14 | A | 345 | 326 | 7.38 | |||
| 15 | A | 328 | 310 | 1.47 | |||
| 16 | A | 185 | 174 | 0.82 | |||
| 17 | B | 3596 | 3396 | 4.37 | |||
| 18 | B | 3196 | 3019 | 30.71 | |||
| 19 | B | 3154 | 2979 | 44.10 | |||
| 20 | B | 3062 | 2892 | 6.48 | |||
| 21 | B | 1547 | 1461 | 11.29 | |||
| 22 | B | 1515 | 1431 | 14.42 | |||
| 23 | B | 1463 | 1382 | 0.37 | |||
| 24 | B | 1454 | 1373 | 0.37 | |||
| 25 | B | 1190 | 1124 | 2.86 | |||
| 26 | B | 1154 | 1090 | 21.44 | |||
| 27 | B | 1045 | 987 | 0.28 | |||
| 28 | B | 808 | 763 | 33.50 | |||
| 29 | B | 509 | 481 | 2.29 | |||
| 30 | B | 231 | 218 | 0.88 |
| A | B | C |
|---|---|---|
| 0.49208 | 0.18950 | 0.15515 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.160 | 0.693 | -0.691 |
| N2 | 0.160 | -0.693 | -0.691 |
| C3 | 0.160 | 1.423 | 0.532 |
| C4 | -0.160 | -1.423 | 0.532 |
| H5 | -1.155 | 0.752 | -0.874 |
| H6 | 1.155 | -0.752 | -0.874 |
| H7 | -0.101 | 2.470 | 0.376 |
| H8 | -0.349 | 1.074 | 1.438 |
| H9 | 1.238 | 1.368 | 0.704 |
| H10 | 0.101 | -2.470 | 0.376 |
| H11 | 0.349 | -1.074 | 1.438 |
| H12 | -1.238 | -1.368 | 0.704 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4234 | 1.4596 | 2.4440 | 1.0134 | 1.9635 | 2.0734 | 2.1711 | 2.0869 | 3.3490 | 2.8134 | 2.7121 | N2 | 1.4234 | 2.4440 | 1.4596 | 1.9635 | 1.0134 | 3.3490 | 2.8134 | 2.7121 | 2.0734 | 2.1711 | 2.0869 | C3 | 1.4596 | 2.4440 | 2.8632 | 2.0388 | 2.7743 | 1.0912 | 1.0965 | 1.0922 | 3.8965 | 2.6624 | 3.1262 | C4 | 2.4440 | 1.4596 | 2.8632 | 2.7743 | 2.0388 | 3.8965 | 2.6624 | 3.1262 | 1.0912 | 1.0965 | 1.0922 | H5 | 1.0134 | 1.9635 | 2.0388 | 2.7743 | 2.7578 | 2.3714 | 2.4697 | 2.9316 | 3.6780 | 3.3080 | 2.6442 | H6 | 1.9635 | 1.0134 | 2.7743 | 2.0388 | 2.7578 | 3.6780 | 3.3080 | 2.6442 | 2.3714 | 2.4697 | 2.9316 | H7 | 2.0734 | 3.3490 | 1.0912 | 3.8965 | 2.3714 | 3.6780 | 1.7721 | 1.7650 | 4.9447 | 3.7271 | 4.0166 | H8 | 2.1711 | 2.8134 | 1.0965 | 2.6624 | 2.4697 | 3.3080 | 1.7721 | 1.7730 | 3.7271 | 2.2578 | 2.7006 | H9 | 2.0869 | 2.7121 | 1.0922 | 3.1262 | 2.9316 | 2.6442 | 1.7650 | 1.7730 | 4.0166 | 2.7006 | 3.6900 | H10 | 3.3490 | 2.0734 | 3.8965 | 1.0912 | 3.6780 | 2.3714 | 4.9447 | 3.7271 | 4.0166 | 1.7721 | 1.7650 | H11 | 2.8134 | 2.1711 | 2.6624 | 1.0965 | 3.3080 | 2.4697 | 3.7271 | 2.2578 | 2.7006 | 1.7721 | 1.7730 | H12 | 2.7121 | 2.0869 | 3.1262 | 1.0922 | 2.6442 | 2.9316 | 4.0166 | 2.7006 | 3.6900 | 1.7650 | 1.7730 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 115.925 | N1 | N2 | H6 | 106.149 | |
| N1 | C3 | H7 | 107.882 | N1 | C3 | H8 | 115.562 | |
| N1 | C3 | H9 | 108.879 | N2 | N1 | C3 | 115.925 | |
| N2 | N1 | H5 | 106.149 | N2 | C4 | H10 | 107.882 | |
| N2 | C4 | H11 | 115.562 | N2 | C4 | H12 | 108.879 | |
| C3 | N1 | H5 | 109.741 | C4 | N2 | H6 | 109.741 | |
| H7 | C3 | H8 | 108.201 | H7 | C3 | H9 | 107.876 | |
| H8 | C3 | H9 | 108.201 | H10 | C4 | H11 | 108.201 | |
| H10 | C4 | H12 | 107.876 | H11 | C4 | H12 | 108.201 |