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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 | -188.815758 |
| Energy at 298.15K | -188.823148 |
| HF Energy | -188.070413 |
| Nuclear repulsion energy | 122.539619 |
| 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 | 3214 | 3044 | 0.87 | |||
| 2 | A1 | 3092 | 2928 | 9.21 | |||
| 3 | A1 | 1705 | 1615 | 6.00 | |||
| 4 | A1 | 1514 | 1434 | 0.47 | |||
| 5 | A1 | 1448 | 1371 | 14.54 | |||
| 6 | A1 | 1127 | 1068 | 2.94 | |||
| 7 | A1 | 918 | 870 | 0.83 | |||
| 8 | A1 | 386 | 366 | 0.53 | |||
| 9 | A2 | 3170 | 3003 | 0.00 | |||
| 10 | A2 | 1522 | 1441 | 0.00 | |||
| 11 | A2 | 1113 | 1054 | 0.00 | |||
| 12 | A2 | 474 | 449 | 0.00 | |||
| 13 | A2 | 13 | 12 | 0.00 | |||
| 14 | B1 | 3170 | 3002 | 22.54 | |||
| 15 | B1 | 1549 | 1467 | 20.07 | |||
| 16 | B1 | 978 | 927 | 3.05 | |||
| 17 | B1 | 234 | 222 | 0.29 | |||
| 18 | B2 | 3212 | 3043 | 25.60 | |||
| 19 | B2 | 3089 | 2926 | 1.53 | |||
| 20 | B2 | 1500 | 1421 | 10.52 | |||
| 21 | B2 | 1428 | 1352 | 2.48 | |||
| 22 | B2 | 1210 | 1146 | 14.03 | |||
| 23 | B2 | 1008 | 955 | 6.93 | |||
| 24 | B2 | 633 | 600 | 1.02 |
| A | B | C |
|---|---|---|
| 0.54346 | 0.22790 | 0.17090 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.620 | -0.784 |
| N2 | 0.000 | -0.620 | -0.784 |
| C3 | 0.000 | 1.345 | 0.503 |
| C4 | 0.000 | -1.345 | 0.503 |
| H5 | 0.000 | 2.409 | 0.277 |
| H6 | 0.000 | -2.409 | 0.277 |
| H7 | -0.887 | 1.104 | 1.095 |
| H8 | 0.887 | 1.104 | 1.095 |
| H9 | 0.887 | -1.104 | 1.095 |
| H10 | -0.887 | -1.104 | 1.095 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2398 | 1.4771 | 2.3488 | 2.0801 | 3.2094 | 2.1329 | 2.1329 | 2.6995 | 2.6995 | N2 | 1.2398 | 2.3488 | 1.4771 | 3.2094 | 2.0801 | 2.6995 | 2.6995 | 2.1329 | 2.1329 | C3 | 1.4771 | 2.3488 | 2.6901 | 1.0877 | 3.7609 | 1.0931 | 1.0931 | 2.6712 | 2.6712 | C4 | 2.3488 | 1.4771 | 2.6901 | 3.7609 | 1.0877 | 2.6712 | 2.6712 | 1.0931 | 1.0931 | H5 | 2.0801 | 3.2094 | 1.0877 | 3.7609 | 4.8181 | 1.7770 | 1.7770 | 3.7145 | 3.7145 | H6 | 3.2094 | 2.0801 | 3.7609 | 1.0877 | 4.8181 | 3.7145 | 3.7145 | 1.7770 | 1.7770 | H7 | 2.1329 | 2.6995 | 1.0931 | 2.6712 | 1.7770 | 3.7145 | 1.7744 | 2.8328 | 2.2082 | H8 | 2.1329 | 2.6995 | 1.0931 | 2.6712 | 1.7770 | 3.7145 | 1.7744 | 2.2082 | 2.8328 | H9 | 2.6995 | 2.1329 | 2.6712 | 1.0931 | 3.7145 | 1.7770 | 2.8328 | 2.2082 | 1.7744 | H10 | 2.6995 | 2.1329 | 2.6712 | 1.0931 | 3.7145 | 1.7770 | 2.2082 | 2.8328 | 1.7744 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 119.403 | N1 | C3 | H5 | 107.424 | |
| N1 | C3 | H7 | 111.294 | N1 | C3 | H8 | 111.294 | |
| N2 | N1 | C3 | 119.403 | N2 | C4 | H6 | 107.424 | |
| N2 | C4 | H9 | 111.294 | N2 | C4 | H10 | 111.294 | |
| H5 | C3 | H7 | 109.143 | H5 | C3 | H8 | 109.143 | |
| H6 | C4 | H9 | 109.143 | H6 | C4 | H10 | 109.143 | |
| H7 | C3 | H8 | 108.501 | H9 | C4 | H10 | 108.501 |