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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 | -189.859492 |
| Energy at 298.15K | -189.869976 |
| Nuclear repulsion energy | 136.598270 |
| 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 | 3531 | 3342 | 0.53 | |||
| 2 | A | 3161 | 2992 | 2.28 | |||
| 3 | A | 3123 | 2956 | 13.39 | |||
| 4 | A | 3050 | 2887 | 79.71 | |||
| 5 | A | 1593 | 1508 | 1.63 | |||
| 6 | A | 1572 | 1488 | 0.82 | |||
| 7 | A | 1544 | 1461 | 0.00 | |||
| 8 | A | 1498 | 1418 | 0.03 | |||
| 9 | A | 1307 | 1237 | 19.20 | |||
| 10 | A | 1195 | 1131 | 0.10 | |||
| 11 | A | 1166 | 1104 | 0.28 | |||
| 12 | A | 966 | 914 | 29.29 | |||
| 13 | A | 780 | 738 | 138.31 | |||
| 14 | A | 347 | 329 | 8.94 | |||
| 15 | A | 332 | 314 | 0.51 | |||
| 16 | A | 188 | 178 | 1.12 | |||
| 17 | B | 3548 | 3358 | 0.76 | |||
| 18 | B | 3161 | 2992 | 49.51 | |||
| 19 | B | 3121 | 2954 | 64.82 | |||
| 20 | B | 3036 | 2874 | 6.43 | |||
| 21 | B | 1567 | 1483 | 11.53 | |||
| 22 | B | 1539 | 1457 | 13.58 | |||
| 23 | B | 1500 | 1420 | 0.66 | |||
| 24 | B | 1484 | 1404 | 0.53 | |||
| 25 | B | 1207 | 1142 | 2.65 | |||
| 26 | B | 1170 | 1107 | 26.65 | |||
| 27 | B | 1056 | 999 | 0.13 | |||
| 28 | B | 827 | 783 | 36.38 | |||
| 29 | B | 521 | 493 | 2.35 | |||
| 30 | B | 236 | 223 | 1.07 |
| A | B | C |
|---|---|---|
| 0.49044 | 0.18697 | 0.15321 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.157 | 0.697 | -0.691 |
| N2 | 0.157 | -0.697 | -0.691 |
| C3 | 0.157 | 1.434 | 0.534 |
| C4 | -0.157 | -1.434 | 0.534 |
| H5 | -1.154 | 0.762 | -0.890 |
| H6 | 1.154 | -0.762 | -0.890 |
| H7 | -0.104 | 2.485 | 0.366 |
| H8 | -0.362 | 1.089 | 1.442 |
| H9 | 1.238 | 1.380 | 0.713 |
| H10 | 0.104 | -2.485 | 0.366 |
| H11 | 0.362 | -1.089 | 1.442 |
| H12 | -1.238 | -1.380 | 0.713 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4290 | 1.4640 | 2.4581 | 1.0184 | 1.9718 | 2.0773 | 2.1783 | 2.0939 | 3.3627 | 2.8301 | 2.7299 | N2 | 1.4290 | 2.4581 | 1.4640 | 1.9718 | 1.0184 | 3.3627 | 2.8301 | 2.7299 | 2.0773 | 2.1783 | 2.0939 | C3 | 1.4640 | 2.4581 | 2.8856 | 2.0495 | 2.8008 | 1.0957 | 1.1013 | 1.0967 | 3.9229 | 2.6896 | 3.1463 | C4 | 2.4581 | 1.4640 | 2.8856 | 2.8008 | 2.0495 | 3.9229 | 2.6896 | 3.1463 | 1.0957 | 1.1013 | 1.0967 | H5 | 1.0184 | 1.9718 | 2.0495 | 2.8008 | 2.7658 | 2.3762 | 2.4848 | 2.9451 | 3.7016 | 3.3412 | 2.6767 | H6 | 1.9718 | 1.0184 | 2.8008 | 2.0495 | 2.7658 | 3.7016 | 3.3412 | 2.6767 | 2.3762 | 2.4848 | 2.9451 | H7 | 2.0773 | 3.3627 | 1.0957 | 3.9229 | 2.3762 | 3.7016 | 1.7810 | 1.7729 | 4.9738 | 3.7615 | 4.0425 | H8 | 2.1783 | 2.8301 | 1.1013 | 2.6896 | 2.4848 | 3.3412 | 1.7810 | 1.7821 | 3.7615 | 2.2954 | 2.7198 | H9 | 2.0939 | 2.7299 | 1.0967 | 3.1463 | 2.9451 | 2.6767 | 1.7729 | 1.7821 | 4.0425 | 2.7198 | 3.7081 | H10 | 3.3627 | 2.0773 | 3.9229 | 1.0957 | 3.7016 | 2.3762 | 4.9738 | 3.7615 | 4.0425 | 1.7810 | 1.7729 | H11 | 2.8301 | 2.1783 | 2.6896 | 1.1013 | 3.3412 | 2.4848 | 3.7615 | 2.2954 | 2.7198 | 1.7810 | 1.7821 | H12 | 2.7299 | 2.0939 | 3.1463 | 1.0967 | 2.6767 | 2.9451 | 4.0425 | 2.7198 | 3.7081 | 1.7729 | 1.7821 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 116.348 | N1 | N2 | H6 | 106.131 | |
| N1 | C3 | H7 | 107.625 | N1 | C3 | H8 | 115.513 | |
| N1 | C3 | H9 | 108.869 | N2 | N1 | C3 | 116.348 | |
| N2 | N1 | H5 | 106.131 | N2 | C4 | H10 | 107.625 | |
| N2 | C4 | H11 | 115.513 | N2 | C4 | H12 | 108.869 | |
| C3 | N1 | H5 | 110.003 | C4 | N2 | H6 | 110.003 | |
| H7 | C3 | H8 | 108.323 | H7 | C3 | H9 | 107.934 | |
| H8 | C3 | H9 | 108.343 | H10 | C4 | H11 | 108.323 | |
| H10 | C4 | H12 | 107.934 | H11 | C4 | H12 | 108.343 |