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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 | -188.818028 |
| Energy at 298.15K | -188.825639 |
| HF Energy | -188.069151 |
| Nuclear repulsion energy | 122.710620 |
| 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 | 3240 | 3045 | 0.29 | |||
| 2 | A1 | 3100 | 2914 | 7.10 | |||
| 3 | A1 | 1581 | 1486 | 4.04 | |||
| 4 | A1 | 1508 | 1418 | 0.73 | |||
| 5 | A1 | 1430 | 1344 | 20.64 | |||
| 6 | A1 | 1116 | 1049 | 3.95 | |||
| 7 | A1 | 917 | 861 | 0.34 | |||
| 8 | A1 | 388 | 365 | 0.67 | |||
| 9 | A2 | 3195 | 3003 | 0.00 | |||
| 10 | A2 | 1528 | 1436 | 0.00 | |||
| 11 | A2 | 1113 | 1046 | 0.00 | |||
| 12 | A2 | 477 | 449 | 0.00 | |||
| 13 | A2 | 126 | 118 | 0.00 | |||
| 14 | B1 | 3189 | 2997 | 16.18 | |||
| 15 | B1 | 1553 | 1460 | 22.72 | |||
| 16 | B1 | 965 | 907 | 2.10 | |||
| 17 | B1 | 248 | 233 | 0.14 | |||
| 18 | B2 | 3239 | 3045 | 20.06 | |||
| 19 | B2 | 3102 | 2916 | 0.74 | |||
| 20 | B2 | 1505 | 1415 | 12.84 | |||
| 21 | B2 | 1415 | 1330 | 0.77 | |||
| 22 | B2 | 1201 | 1128 | 9.07 | |||
| 23 | B2 | 1004 | 943 | 10.24 | |||
| 24 | B2 | 630 | 592 | 0.85 |
| A | B | C |
|---|---|---|
| 0.54399 | 0.22978 | 0.17194 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.626 | -0.784 |
| N2 | 0.000 | -0.626 | -0.784 |
| C3 | 0.000 | 1.336 | 0.503 |
| C4 | 0.000 | -1.336 | 0.503 |
| H5 | 0.000 | 2.400 | 0.290 |
| H6 | 0.000 | -2.400 | 0.290 |
| H7 | -0.885 | 1.087 | 1.091 |
| H8 | 0.885 | 1.087 | 1.091 |
| H9 | 0.885 | -1.087 | 1.091 |
| H10 | -0.885 | -1.087 | 1.091 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2527 | 1.4696 | 2.3468 | 2.0733 | 3.2112 | 2.1238 | 2.1238 | 2.6897 | 2.6897 | N2 | 1.2527 | 2.3468 | 1.4696 | 3.2112 | 2.0733 | 2.6897 | 2.6897 | 2.1238 | 2.1238 | C3 | 1.4696 | 2.3468 | 2.6722 | 1.0852 | 3.7423 | 1.0910 | 1.0910 | 2.6460 | 2.6460 | C4 | 2.3468 | 1.4696 | 2.6722 | 3.7423 | 1.0852 | 2.6460 | 2.6460 | 1.0910 | 1.0910 | H5 | 2.0733 | 3.2112 | 1.0852 | 3.7423 | 4.8002 | 1.7744 | 1.7744 | 3.6860 | 3.6860 | H6 | 3.2112 | 2.0733 | 3.7423 | 1.0852 | 4.8002 | 3.6860 | 3.6860 | 1.7744 | 1.7744 | H7 | 2.1238 | 2.6897 | 1.0910 | 2.6460 | 1.7744 | 3.6860 | 1.7692 | 2.8034 | 2.1745 | H8 | 2.1238 | 2.6897 | 1.0910 | 2.6460 | 1.7744 | 3.6860 | 1.7692 | 2.1745 | 2.8034 | H9 | 2.6897 | 2.1238 | 2.6460 | 1.0910 | 3.6860 | 1.7744 | 2.8034 | 2.1745 | 1.7692 | H10 | 2.6897 | 2.1238 | 2.6460 | 1.0910 | 3.6860 | 1.7744 | 2.1745 | 2.8034 | 1.7692 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 118.879 | N1 | C3 | H5 | 107.544 | |
| N1 | C3 | H7 | 111.214 | N1 | C3 | H8 | 111.214 | |
| N2 | N1 | C3 | 118.879 | N2 | C4 | H6 | 107.544 | |
| N2 | C4 | H9 | 111.214 | N2 | C4 | H10 | 111.214 | |
| H5 | C3 | H7 | 109.244 | H5 | C3 | H8 | 109.244 | |
| H6 | C4 | H9 | 109.244 | H6 | C4 | H10 | 109.244 | |
| H7 | C3 | H8 | 108.348 | H9 | C4 | H10 | 108.348 |