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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 | -188.920617 |
| Energy at 298.15K | -188.915315 |
| HF Energy | -188.049090 |
| Nuclear repulsion energy | 123.446822 |
| 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 | 3315 | 3315 | 3.58 | |||
| 2 | A1 | 3195 | 3195 | 21.80 | |||
| 3 | A1 | 1942 | 1942 | 10.52 | |||
| 4 | A1 | 1620 | 1620 | 0.56 | |||
| 5 | A1 | 1563 | 1563 | 8.30 | |||
| 6 | A1 | 1217 | 1217 | 2.31 | |||
| 7 | A1 | 979 | 979 | 5.32 | |||
| 8 | A1 | 396 | 396 | 0.35 | |||
| 9 | A2 | 3260 | 3260 | 0.00 | |||
| 10 | A2 | 1630 | 1630 | 0.00 | |||
| 11 | A2 | 1217 | 1217 | 0.00 | |||
| 12 | A2 | 517 | 517 | 0.00 | |||
| 13 | A2 | 25i | 25i | 0.00 | |||
| 14 | B1 | 3264 | 3264 | 54.46 | |||
| 15 | B1 | 1653 | 1653 | 19.16 | |||
| 16 | B1 | 1070 | 1070 | 5.66 | |||
| 17 | B1 | 219 | 219 | 0.70 | |||
| 18 | B2 | 3312 | 3312 | 52.26 | |||
| 19 | B2 | 3188 | 3188 | 7.01 | |||
| 20 | B2 | 1606 | 1606 | 7.47 | |||
| 21 | B2 | 1540 | 1540 | 10.22 | |||
| 22 | B2 | 1299 | 1299 | 34.24 | |||
| 23 | B2 | 1092 | 1092 | 2.73 | |||
| 24 | B2 | 681 | 681 | 1.70 |
| A | B | C |
|---|---|---|
| 0.53821 | 0.22488 | 0.16879 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.605 | -0.768 |
| N2 | 0.000 | -0.605 | -0.768 |
| C3 | 0.000 | 1.350 | 0.493 |
| C4 | 0.000 | -1.350 | 0.493 |
| H5 | 0.000 | 2.399 | 0.235 |
| H6 | 0.000 | -2.399 | 0.235 |
| H7 | -0.882 | 1.127 | 1.089 |
| H8 | 0.882 | 1.127 | 1.089 |
| H9 | 0.882 | -1.127 | 1.089 |
| H10 | -0.882 | -1.127 | 1.089 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2108 | 1.4644 | 2.3270 | 2.0553 | 3.1678 | 2.1210 | 2.1210 | 2.6886 | 2.6886 | N2 | 1.2108 | 2.3270 | 1.4644 | 3.1678 | 2.0553 | 2.6886 | 2.6886 | 2.1210 | 2.1210 | C3 | 1.4644 | 2.3270 | 2.7009 | 1.0802 | 3.7588 | 1.0880 | 1.0880 | 2.6969 | 2.6969 | C4 | 2.3270 | 1.4644 | 2.7009 | 3.7588 | 1.0802 | 2.6969 | 2.6969 | 1.0880 | 1.0880 | H5 | 2.0553 | 3.1678 | 1.0802 | 3.7588 | 4.7989 | 1.7681 | 1.7681 | 3.7344 | 3.7344 | H6 | 3.1678 | 2.0553 | 3.7588 | 1.0802 | 4.7989 | 3.7344 | 3.7344 | 1.7681 | 1.7681 | H7 | 2.1210 | 2.6886 | 1.0880 | 2.6969 | 1.7681 | 3.7344 | 1.7650 | 2.8633 | 2.2547 | H8 | 2.1210 | 2.6886 | 1.0880 | 2.6969 | 1.7681 | 3.7344 | 1.7650 | 2.2547 | 2.8633 | H9 | 2.6886 | 2.1210 | 2.6969 | 1.0880 | 3.7344 | 1.7681 | 2.8633 | 2.2547 | 1.7650 | H10 | 2.6886 | 2.1210 | 2.6969 | 1.0880 | 3.7344 | 1.7681 | 2.2547 | 2.8633 | 1.7650 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 120.583 | N1 | C3 | H5 | 106.773 | |
| N1 | C3 | H7 | 111.546 | N1 | C3 | H8 | 111.546 | |
| N2 | N1 | C3 | 120.583 | N2 | C4 | H6 | 106.773 | |
| N2 | C4 | H9 | 111.546 | N2 | C4 | H10 | 111.546 | |
| H5 | C3 | H7 | 109.262 | H5 | C3 | H8 | 109.262 | |
| H6 | C4 | H9 | 109.262 | H6 | C4 | H10 | 109.262 | |
| H7 | C3 | H8 | 108.407 | H9 | C4 | H10 | 108.407 |