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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 | -189.101234 |
| Energy at 298.15K | -189.094954 |
| HF Energy | -188.049460 |
| Nuclear repulsion energy | 123.494365 |
| 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 | 3327 | 3134 | 3.44 | |||
| 2 | A1 | 3211 | 3026 | 22.88 | |||
| 3 | A1 | 1941 | 1828 | 10.35 | |||
| 4 | A1 | 1630 | 1536 | 0.54 | |||
| 5 | A1 | 1576 | 1485 | 6.95 | |||
| 6 | A1 | 1222 | 1151 | 2.19 | |||
| 7 | A1 | 984 | 927 | 5.32 | |||
| 8 | A1 | 396 | 373 | 0.36 | |||
| 9 | A2 | 3270 | 3081 | 0.00 | |||
| 10 | A2 | 1640 | 1545 | 0.00 | |||
| 11 | A2 | 1223 | 1152 | 0.00 | |||
| 12 | A2 | 518 | 488 | 0.00 | |||
| 13 | A2 | 6 | 6 | 0.00 | |||
| 14 | B1 | 3274 | 3085 | 57.30 | |||
| 15 | B1 | 1663 | 1567 | 18.52 | |||
| 16 | B1 | 1076 | 1014 | 6.18 | |||
| 17 | B1 | 217 | 204 | 0.68 | |||
| 18 | B2 | 3325 | 3132 | 56.17 | |||
| 19 | B2 | 3204 | 3019 | 6.68 | |||
| 20 | B2 | 1617 | 1524 | 6.56 | |||
| 21 | B2 | 1555 | 1465 | 11.22 | |||
| 22 | B2 | 1304 | 1229 | 34.74 | |||
| 23 | B2 | 1096 | 1032 | 2.60 | |||
| 24 | B2 | 684 | 644 | 1.84 |
| A | B | C |
|---|---|---|
| 0.54177 | 0.22451 | 0.16886 |
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 | 1.354 | 0.504 |
| C4 | 0.000 | -1.354 | 0.504 |
| H5 | 0.000 | 2.418 | 0.274 |
| H6 | 0.000 | -2.418 | 0.274 |
| H7 | -0.889 | 1.111 | 1.096 |
| H8 | 0.889 | 1.111 | 1.096 |
| H9 | 0.889 | -1.111 | 1.096 |
| H10 | -0.889 | -1.111 | 1.096 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2618 | 1.4780 | 2.3667 | 2.0774 | 3.2277 | 2.1349 | 2.1349 | 2.7130 | 2.7130 | N2 | 1.2618 | 2.3667 | 1.4780 | 3.2277 | 2.0774 | 2.7130 | 2.7130 | 2.1349 | 2.1349 | C3 | 1.4780 | 2.3667 | 2.7080 | 1.0886 | 3.7790 | 1.0953 | 1.0953 | 2.6859 | 2.6859 | C4 | 2.3667 | 1.4780 | 2.7080 | 3.7790 | 1.0886 | 2.6859 | 2.6859 | 1.0953 | 1.0953 | H5 | 2.0774 | 3.2277 | 1.0886 | 3.7790 | 4.8361 | 1.7818 | 1.7818 | 3.7304 | 3.7304 | H6 | 3.2277 | 2.0774 | 3.7790 | 1.0886 | 4.8361 | 3.7304 | 3.7304 | 1.7818 | 1.7818 | H7 | 2.1349 | 2.7130 | 1.0953 | 2.6859 | 1.7818 | 3.7304 | 1.7778 | 2.8449 | 2.2210 | H8 | 2.1349 | 2.7130 | 1.0953 | 2.6859 | 1.7818 | 3.7304 | 1.7778 | 2.2210 | 2.8449 | H9 | 2.7130 | 2.1349 | 2.6859 | 1.0953 | 3.7304 | 1.7818 | 2.8449 | 2.2210 | 1.7778 | H10 | 2.7130 | 2.1349 | 2.6859 | 1.0953 | 3.7304 | 1.7818 | 2.2210 | 2.8449 | 1.7778 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 120.566 | N1 | C3 | H5 | 106.807 | |
| N1 | C3 | H7 | 111.571 | N1 | C3 | H8 | 111.571 | |
| N2 | N1 | C3 | 120.566 | N2 | C4 | H6 | 106.807 | |
| N2 | C4 | H9 | 111.571 | N2 | C4 | H10 | 111.571 | |
| H5 | C3 | H7 | 109.217 | H5 | C3 | H8 | 109.217 | |
| H6 | C4 | H9 | 109.217 | H6 | C4 | H10 | 109.217 | |
| H7 | C3 | H8 | 108.411 | H9 | C4 | H10 | 108.411 |