| |
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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -188.831735 |
| Energy at 298.15K | |
| HF Energy | -188.107364 |
| Nuclear repulsion energy | 122.443745 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3221 | 3069 | 0.72 | |||
| 2 | A1 | 3072 | 2926 | 14.23 | |||
| 3 | A1 | 1562 | 1488 | 5.83 | |||
| 4 | A1 | 1489 | 1419 | 1.52 | |||
| 5 | A1 | 1437 | 1369 | 17.76 | |||
| 6 | A1 | 1115 | 1062 | 4.74 | |||
| 7 | A1 | 896 | 854 | 0.16 | |||
| 8 | A1 | 384 | 366 | 0.51 | |||
| 9 | A2 | 3159 | 3010 | 0.00 | |||
| 10 | A2 | 1488 | 1418 | 0.00 | |||
| 11 | A2 | 1057 | 1007 | 0.00 | |||
| 12 | A2 | 458 | 436 | 0.00 | |||
| 13 | A2 | 150i | 143i | 0.00 | |||
| 14 | B1 | 3154 | 3005 | 29.57 | |||
| 15 | B1 | 1520 | 1448 | 24.77 | |||
| 16 | B1 | 960 | 914 | 7.95 | |||
| 17 | B1 | 223 | 213 | 0.37 | |||
| 18 | B2 | 3220 | 3068 | 25.56 | |||
| 19 | B2 | 3071 | 2926 | 1.60 | |||
| 20 | B2 | 1484 | 1414 | 13.63 | |||
| 21 | B2 | 1412 | 1345 | 1.74 | |||
| 22 | B2 | 1193 | 1137 | 8.45 | |||
| 23 | B2 | 985 | 939 | 7.90 | |||
| 24 | B2 | 613 | 584 | 0.02 |
| A | B | C |
|---|---|---|
| 0.54206 | 0.22821 | 0.17089 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.626 | -0.785 |
| N2 | 0.000 | -0.626 | -0.785 |
| C3 | 0.000 | 1.342 | 0.504 |
| C4 | 0.000 | -1.342 | 0.504 |
| H5 | 0.000 | 2.404 | 0.285 |
| H6 | 0.000 | -2.404 | 0.285 |
| H7 | -0.886 | 1.095 | 1.093 |
| H8 | 0.886 | 1.095 | 1.093 |
| H9 | 0.886 | -1.095 | 1.093 |
| H10 | -0.886 | -1.095 | 1.093 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2524 | 1.4752 | 2.3534 | 2.0755 | 3.2140 | 2.1283 | 2.1283 | 2.6966 | 2.6966 | N2 | 1.2524 | 2.3534 | 1.4752 | 3.2140 | 2.0755 | 2.6966 | 2.6966 | 2.1283 | 2.1283 | C3 | 1.4752 | 2.3534 | 2.6847 | 1.0842 | 3.7530 | 1.0915 | 1.0915 | 2.6588 | 2.6588 | C4 | 2.3534 | 1.4752 | 2.6847 | 3.7530 | 1.0842 | 2.6588 | 2.6588 | 1.0915 | 1.0915 | H5 | 2.0755 | 3.2140 | 1.0842 | 3.7530 | 4.8085 | 1.7750 | 1.7750 | 3.6984 | 3.6984 | H6 | 3.2140 | 2.0755 | 3.7530 | 1.0842 | 4.8085 | 3.6984 | 3.6984 | 1.7750 | 1.7750 | H7 | 2.1283 | 2.6966 | 1.0915 | 2.6588 | 1.7750 | 3.6984 | 1.7711 | 2.8160 | 2.1893 | H8 | 2.1283 | 2.6966 | 1.0915 | 2.6588 | 1.7750 | 3.6984 | 1.7711 | 2.1893 | 2.8160 | H9 | 2.6966 | 2.1283 | 2.6588 | 1.0915 | 3.6984 | 1.7750 | 2.8160 | 2.1893 | 1.7711 | H10 | 2.6966 | 2.1283 | 2.6588 | 1.0915 | 3.6984 | 1.7750 | 2.1893 | 2.8160 | 1.7711 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 119.043 | N1 | C3 | H5 | 107.386 | |
| N1 | C3 | H7 | 111.155 | N1 | C3 | H8 | 111.155 | |
| N2 | N1 | C3 | 119.043 | N2 | C4 | H6 | 107.386 | |
| N2 | C4 | H9 | 111.155 | N2 | C4 | H10 | 111.155 | |
| H5 | C3 | H7 | 109.336 | H5 | C3 | H8 | 109.336 | |
| H6 | C4 | H9 | 109.336 | H6 | C4 | H10 | 109.336 | |
| H7 | C3 | H8 | 108.445 | H9 | C4 | H10 | 108.445 |