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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -189.067029 |
| Energy at 298.15K | -189.074376 |
| HF Energy | -188.853698 |
| Nuclear repulsion energy | 122.000582 |
| 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 | 3206 | 3206 | 1.58 | |||
| 2 | A1 | 3068 | 3068 | 14.02 | |||
| 3 | A1 | 1631 | 1631 | 10.00 | |||
| 4 | A1 | 1508 | 1508 | 0.64 | |||
| 5 | A1 | 1434 | 1434 | 15.36 | |||
| 6 | A1 | 1112 | 1112 | 4.03 | |||
| 7 | A1 | 882 | 882 | 0.22 | |||
| 8 | A1 | 374 | 374 | 0.58 | |||
| 9 | A2 | 3145 | 3145 | 0.00 | |||
| 10 | A2 | 1518 | 1518 | 0.00 | |||
| 11 | A2 | 1103 | 1103 | 0.00 | |||
| 12 | A2 | 474 | 474 | 0.00 | |||
| 13 | A2 | 44 | 44 | 0.00 | |||
| 14 | B1 | 3141 | 3141 | 34.72 | |||
| 15 | B1 | 1544 | 1544 | 19.56 | |||
| 16 | B1 | 959 | 959 | 2.42 | |||
| 17 | B1 | 199 | 199 | 0.07 | |||
| 18 | B2 | 3205 | 3205 | 33.65 | |||
| 19 | B2 | 3067 | 3067 | 2.00 | |||
| 20 | B2 | 1498 | 1498 | 9.36 | |||
| 21 | B2 | 1415 | 1415 | 3.39 | |||
| 22 | B2 | 1194 | 1194 | 15.36 | |||
| 23 | B2 | 964 | 964 | 13.28 | |||
| 24 | B2 | 626 | 626 | 0.32 |
| A | B | C |
|---|---|---|
| 0.54330 | 0.22425 | 0.16878 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.625 | -0.784 |
| N2 | 0.000 | -0.625 | -0.784 |
| C3 | 0.000 | 1.358 | 0.503 |
| C4 | 0.000 | -1.358 | 0.503 |
| H5 | 0.000 | 2.420 | 0.273 |
| H6 | 0.000 | -2.420 | 0.273 |
| H7 | -0.886 | 1.118 | 1.097 |
| H8 | 0.886 | 1.118 | 1.097 |
| H9 | 0.886 | -1.118 | 1.097 |
| H10 | -0.886 | -1.118 | 1.097 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2495 | 1.4808 | 2.3635 | 2.0830 | 3.2227 | 2.1369 | 2.1369 | 2.7128 | 2.7128 | N2 | 1.2495 | 2.3635 | 1.4808 | 3.2227 | 2.0830 | 2.7128 | 2.7128 | 2.1369 | 2.1369 | C3 | 1.4808 | 2.3635 | 2.7155 | 1.0866 | 3.7845 | 1.0934 | 1.0934 | 2.6953 | 2.6953 | C4 | 2.3635 | 1.4808 | 2.7155 | 3.7845 | 1.0866 | 2.6953 | 2.6953 | 1.0934 | 1.0934 | H5 | 2.0830 | 3.2227 | 1.0866 | 3.7845 | 4.8395 | 1.7776 | 1.7776 | 3.7385 | 3.7385 | H6 | 3.2227 | 2.0830 | 3.7845 | 1.0866 | 4.8395 | 3.7385 | 3.7385 | 1.7776 | 1.7776 | H7 | 2.1369 | 2.7128 | 1.0934 | 2.6953 | 1.7776 | 3.7385 | 1.7714 | 2.8520 | 2.2351 | H8 | 2.1369 | 2.7128 | 1.0934 | 2.6953 | 1.7776 | 3.7385 | 1.7714 | 2.2351 | 2.8520 | H9 | 2.7128 | 2.1369 | 2.6953 | 1.0934 | 3.7385 | 1.7776 | 2.8520 | 2.2351 | 1.7714 | H10 | 2.7128 | 2.1369 | 2.6953 | 1.0934 | 3.7385 | 1.7776 | 2.2351 | 2.8520 | 1.7714 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 119.668 | N1 | C3 | H5 | 107.452 | |
| N1 | C3 | H7 | 111.327 | N1 | C3 | H8 | 111.327 | |
| N2 | N1 | C3 | 119.668 | N2 | C4 | H6 | 107.452 | |
| N2 | C4 | H9 | 111.327 | N2 | C4 | H10 | 111.327 | |
| H5 | C3 | H7 | 109.252 | H5 | C3 | H8 | 109.252 | |
| H6 | C4 | H9 | 109.252 | H6 | C4 | H10 | 109.252 | |
| H7 | C3 | H8 | 108.198 | H9 | C4 | H10 | 108.198 |