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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 | -189.113927 |
| Energy at 298.15K | |
| HF Energy | -188.885255 |
| Nuclear repulsion energy | 122.125577 |
| 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 | 3182 | 3182 | 2.22 | |||
| 2 | A1 | 3047 | 3047 | 17.64 | |||
| 3 | A1 | 1627 | 1627 | 10.87 | |||
| 4 | A1 | 1504 | 1504 | 0.26 | |||
| 5 | A1 | 1436 | 1436 | 25.83 | |||
| 6 | A1 | 1113 | 1113 | 4.81 | |||
| 7 | A1 | 875 | 875 | 0.12 | |||
| 8 | A1 | 372 | 372 | 0.73 | |||
| 9 | A2 | 3117 | 3117 | 0.00 | |||
| 10 | A2 | 1515 | 1515 | 0.00 | |||
| 11 | A2 | 1103 | 1103 | 0.00 | |||
| 12 | A2 | 474 | 474 | 0.00 | |||
| 13 | A2 | 73i | 73i | 0.00 | |||
| 14 | B1 | 3114 | 3114 | 43.48 | |||
| 15 | B1 | 1541 | 1541 | 26.98 | |||
| 16 | B1 | 965 | 965 | 3.01 | |||
| 17 | B1 | 202 | 202 | 0.21 | |||
| 18 | B2 | 3181 | 3181 | 34.50 | |||
| 19 | B2 | 3045 | 3045 | 3.03 | |||
| 20 | B2 | 1495 | 1495 | 17.47 | |||
| 21 | B2 | 1418 | 1418 | 1.07 | |||
| 22 | B2 | 1194 | 1194 | 15.46 | |||
| 23 | B2 | 959 | 959 | 15.82 | |||
| 24 | B2 | 625 | 625 | 0.24 |
| A | B | C |
|---|---|---|
| 0.54507 | 0.22430 | 0.16900 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.622 | -0.782 |
| N2 | 0.000 | -0.622 | -0.782 |
| C3 | 0.000 | 1.358 | 0.502 |
| C4 | 0.000 | -1.358 | 0.502 |
| H5 | 0.000 | 2.419 | 0.266 |
| H6 | 0.000 | -2.419 | 0.266 |
| H7 | -0.886 | 1.122 | 1.097 |
| H8 | 0.886 | 1.122 | 1.097 |
| H9 | 0.886 | -1.122 | 1.097 |
| H10 | -0.886 | -1.122 | 1.097 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2437 | 1.4803 | 2.3602 | 2.0801 | 3.2161 | 2.1373 | 2.1373 | 2.7128 | 2.7128 | N2 | 1.2437 | 2.3602 | 1.4803 | 3.2161 | 2.0801 | 2.7128 | 2.7128 | 2.1373 | 2.1373 | C3 | 1.4803 | 2.3602 | 2.7170 | 1.0862 | 3.7845 | 1.0937 | 1.0937 | 2.7007 | 2.7007 | C4 | 2.3602 | 1.4803 | 2.7170 | 3.7845 | 1.0862 | 2.7007 | 2.7007 | 1.0937 | 1.0937 | H5 | 2.0801 | 3.2161 | 1.0862 | 3.7845 | 4.8374 | 1.7771 | 1.7771 | 3.7436 | 3.7436 | H6 | 3.2161 | 2.0801 | 3.7845 | 1.0862 | 4.8374 | 3.7436 | 3.7436 | 1.7771 | 1.7771 | H7 | 2.1373 | 2.7128 | 1.0937 | 2.7007 | 1.7771 | 3.7436 | 1.7730 | 2.8602 | 2.2444 | H8 | 2.1373 | 2.7128 | 1.0937 | 2.7007 | 1.7771 | 3.7436 | 1.7730 | 2.2444 | 2.8602 | H9 | 2.7128 | 2.1373 | 2.7007 | 1.0937 | 3.7436 | 1.7771 | 2.8602 | 2.2444 | 1.7730 | H10 | 2.7128 | 2.1373 | 2.7007 | 1.0937 | 3.7436 | 1.7771 | 2.2444 | 2.8602 | 1.7730 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 119.842 | N1 | C3 | H5 | 107.293 | |
| N1 | C3 | H7 | 111.386 | N1 | C3 | H8 | 111.386 | |
| N2 | N1 | C3 | 119.842 | N2 | C4 | H6 | 107.293 | |
| N2 | C4 | H9 | 111.386 | N2 | C4 | H10 | 111.386 | |
| H5 | C3 | H7 | 109.218 | H5 | C3 | H8 | 109.218 | |
| H6 | C4 | H9 | 109.218 | H6 | C4 | H10 | 109.218 | |
| H7 | C3 | H8 | 108.302 | H9 | C4 | H10 | 108.302 |