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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -188.700385 |
| Energy at 298.15K | |
| HF Energy | -188.054835 |
| Nuclear repulsion energy | 122.078376 |
| 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 | 3266 | 3052 | 1.30 | |||
| 2 | A1 | 3115 | 2911 | 11.87 | |||
| 3 | A1 | 1579 | 1475 | 4.03 | |||
| 4 | A1 | 1526 | 1426 | 1.39 | |||
| 5 | A1 | 1453 | 1358 | 16.55 | |||
| 6 | A1 | 1123 | 1049 | 3.78 | |||
| 7 | A1 | 906 | 846 | 0.28 | |||
| 8 | A1 | 384 | 359 | 0.49 | |||
| 9 | A2 | 3210 | 2999 | 0.00 | |||
| 10 | A2 | 1541 | 1440 | 0.00 | |||
| 11 | A2 | 1108 | 1035 | 0.00 | |||
| 12 | A2 | 470 | 439 | 0.00 | |||
| 13 | A2 | 44i | 41i | 0.00 | |||
| 14 | B1 | 3204 | 2994 | 29.35 | |||
| 15 | B1 | 1570 | 1467 | 20.07 | |||
| 16 | B1 | 971 | 908 | 3.67 | |||
| 17 | B1 | 227 | 212 | 0.16 | |||
| 18 | B2 | 3266 | 3051 | 28.64 | |||
| 19 | B2 | 3116 | 2912 | 1.31 | |||
| 20 | B2 | 1521 | 1421 | 10.02 | |||
| 21 | B2 | 1435 | 1341 | 1.43 | |||
| 22 | B2 | 1207 | 1128 | 9.78 | |||
| 23 | B2 | 997 | 931 | 8.59 | |||
| 24 | B2 | 624 | 583 | 0.29 |
| A | B | C |
|---|---|---|
| 0.54186 | 0.22583 | 0.16950 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.631 | -0.785 |
| N2 | 0.000 | -0.631 | -0.785 |
| C3 | 0.000 | 1.350 | 0.505 |
| C4 | 0.000 | -1.350 | 0.505 |
| H5 | 0.000 | 2.410 | 0.282 |
| H6 | 0.000 | -2.410 | 0.282 |
| H7 | -0.884 | 1.104 | 1.093 |
| H8 | 0.884 | 1.104 | 1.093 |
| H9 | 0.884 | -1.104 | 1.093 |
| H10 | -0.884 | -1.104 | 1.093 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2617 | 1.4771 | 2.3639 | 2.0751 | 3.2231 | 2.1297 | 2.1297 | 2.7057 | 2.7057 | N2 | 1.2617 | 2.3639 | 1.4771 | 3.2231 | 2.0751 | 2.7057 | 2.7057 | 2.1297 | 2.1297 | C3 | 1.4771 | 2.3639 | 2.6996 | 1.0837 | 3.7668 | 1.0903 | 1.0903 | 2.6737 | 2.6737 | C4 | 2.3639 | 1.4771 | 2.6996 | 3.7668 | 1.0837 | 2.6737 | 2.6737 | 1.0903 | 1.0903 | H5 | 2.0751 | 3.2231 | 1.0837 | 3.7668 | 4.8207 | 1.7740 | 1.7740 | 3.7134 | 3.7134 | H6 | 3.2231 | 2.0751 | 3.7668 | 1.0837 | 4.8207 | 3.7134 | 3.7134 | 1.7740 | 1.7740 | H7 | 2.1297 | 2.7057 | 1.0903 | 2.6737 | 1.7740 | 3.7134 | 1.7683 | 2.8285 | 2.2077 | H8 | 2.1297 | 2.7057 | 1.0903 | 2.6737 | 1.7740 | 3.7134 | 1.7683 | 2.2077 | 2.8285 | H9 | 2.7057 | 2.1297 | 2.6737 | 1.0903 | 3.7134 | 1.7740 | 2.8285 | 2.2077 | 1.7683 | H10 | 2.7057 | 2.1297 | 2.6737 | 1.0903 | 3.7134 | 1.7740 | 2.2077 | 2.8285 | 1.7683 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 119.128 | N1 | C3 | H5 | 107.268 | |
| N1 | C3 | H7 | 111.209 | N1 | C3 | H8 | 111.209 | |
| N2 | N1 | C3 | 119.128 | N2 | C4 | H6 | 107.268 | |
| N2 | C4 | H9 | 111.209 | N2 | C4 | H10 | 111.209 | |
| H5 | C3 | H7 | 109.376 | H5 | C3 | H8 | 109.376 | |
| H6 | C4 | H9 | 109.376 | H6 | C4 | H10 | 109.376 | |
| H7 | C3 | H8 | 108.375 | H9 | C4 | H10 | 108.375 |