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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 | -185.960264 |
| Energy at 298.15K | -185.967585 |
| HF Energy | -185.703173 |
| Nuclear repulsion energy | 117.240980 |
| 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 | 3556 | 3101 | 0.01 | |||
| 2 | A1 | 3354 | 2924 | 0.03 | |||
| 3 | A1 | 1689 | 1473 | 0.11 | |||
| 4 | A1 | 1575 | 1374 | 3.62 | |||
| 5 | A1 | 1385 | 1207 | 0.43 | |||
| 6 | A1 | 1159 | 1011 | 4.66 | |||
| 7 | A1 | 913 | 796 | 1.22 | |||
| 8 | A1 | 380 | 332 | 0.04 | |||
| 9 | A2 | 3532 | 3080 | 0.00 | |||
| 10 | A2 | 1703 | 1485 | 0.00 | |||
| 11 | A2 | 1152 | 1005 | 0.00 | |||
| 12 | A2 | 442 | 385 | 0.00 | |||
| 13 | A2 | 129 | 113 | 0.00 | |||
| 14 | B1 | 3532 | 3080 | 2.36 | |||
| 15 | B1 | 1718 | 1498 | 8.23 | |||
| 16 | B1 | 1038 | 905 | 3.36 | |||
| 17 | B1 | 253 | 221 | 0.18 | |||
| 18 | B2 | 3556 | 3100 | 0.81 | |||
| 19 | B2 | 3352 | 2922 | 0.44 | |||
| 20 | B2 | 1688 | 1471 | 2.88 | |||
| 21 | B2 | 1557 | 1358 | 6.56 | |||
| 22 | B2 | 1254 | 1093 | 3.04 | |||
| 23 | B2 | 1034 | 901 | 6.96 | |||
| 24 | B2 | 622 | 542 | 0.07 |
| A | B | C |
|---|---|---|
| 0.48156 | 0.21375 | 0.15707 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.672 | 0.839 |
| N2 | 0.000 | -0.672 | 0.839 |
| C3 | 0.000 | 1.379 | -0.544 |
| C4 | 0.000 | -1.379 | -0.544 |
| H5 | 0.000 | 2.466 | -0.348 |
| H6 | 0.000 | -2.466 | -0.348 |
| H7 | 0.901 | 1.115 | -1.129 |
| H8 | -0.901 | 1.115 | -1.129 |
| H9 | -0.901 | -1.115 | -1.129 |
| H10 | 0.901 | -1.115 | -1.129 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.3444 | 1.5533 | 2.4742 | 2.1507 | 3.3550 | 2.2093 | 2.2093 | 2.8070 | 2.8070 | N2 | 1.3444 | 2.4742 | 1.5533 | 3.3550 | 2.1507 | 2.8070 | 2.8070 | 2.2093 | 2.2093 | C3 | 1.5533 | 2.4742 | 2.7589 | 1.1041 | 3.8505 | 1.1065 | 1.1065 | 2.7160 | 2.7160 | C4 | 2.4742 | 1.5533 | 2.7589 | 3.8505 | 1.1041 | 2.7160 | 2.7160 | 1.1065 | 1.1065 | H5 | 2.1507 | 3.3550 | 1.1041 | 3.8505 | 4.9320 | 1.8022 | 1.8022 | 3.7744 | 3.7744 | H6 | 3.3550 | 2.1507 | 3.8505 | 1.1041 | 4.9320 | 3.7744 | 3.7744 | 1.8022 | 1.8022 | H7 | 2.2093 | 2.8070 | 1.1065 | 2.7160 | 1.8022 | 3.7744 | 1.8022 | 2.8671 | 2.2299 | H8 | 2.2093 | 2.8070 | 1.1065 | 2.7160 | 1.8022 | 3.7744 | 1.8022 | 2.2299 | 2.8671 | H9 | 2.8070 | 2.2093 | 2.7160 | 1.1065 | 3.7744 | 1.8022 | 2.8671 | 2.2299 | 1.8022 | H10 | 2.8070 | 2.2093 | 2.7160 | 1.1065 | 3.7744 | 1.8022 | 2.2299 | 2.8671 | 1.8022 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 117.086 | N1 | C3 | H5 | 106.839 | |
| N1 | C3 | H7 | 111.221 | N1 | C3 | H8 | 111.221 | |
| N2 | N1 | C3 | 117.086 | N2 | C4 | H6 | 106.839 | |
| N2 | C4 | H9 | 111.221 | N2 | C4 | H10 | 111.221 | |
| H5 | C3 | H7 | 109.226 | H5 | C3 | H8 | 109.226 | |
| H6 | C4 | H9 | 109.226 | H6 | C4 | H10 | 109.226 | |
| H7 | C3 | H8 | 109.053 | H9 | C4 | H10 | 109.053 |