| |
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 | -188.791565 |
| Energy at 298.15K | -188.798882 |
| HF Energy | -188.072714 |
| Nuclear repulsion energy | 121.116000 |
| 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 | 3150 | 3032 | ||||
| 2 | A1 | 3010 | 2898 | ||||
| 3 | A1 | 1582 | 1522 | ||||
| 4 | A1 | 1454 | 1400 | ||||
| 5 | A1 | 1383 | 1331 | ||||
| 6 | A1 | 1083 | 1042 | ||||
| 7 | A1 | 874 | 841 | ||||
| 8 | A1 | 378 | 364 | ||||
| 9 | A2 | 3089 | 2973 | ||||
| 10 | A2 | 1467 | 1412 | ||||
| 11 | A2 | 1065 | 1025 | ||||
| 12 | A2 | 451 | 434 | ||||
| 13 | A2 | 20 | 19 | ||||
| 14 | B1 | 3087 | 2971 | ||||
| 15 | B1 | 1494 | 1438 | ||||
| 16 | B1 | 936 | 901 | ||||
| 17 | B1 | 234 | 225 | ||||
| 18 | B2 | 3148 | 3030 | ||||
| 19 | B2 | 3009 | 2896 | ||||
| 20 | B2 | 1442 | 1388 | ||||
| 21 | B2 | 1362 | 1311 | ||||
| 22 | B2 | 1164 | 1121 | ||||
| 23 | B2 | 962 | 926 | ||||
| 24 | B2 | 608 | 585 |
| A | B | C |
|---|---|---|
| 0.52758 | 0.22424 | 0.16755 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.631 | 0.796 |
| N2 | 0.000 | -0.631 | 0.796 |
| C3 | 0.000 | 1.354 | -0.512 |
| C4 | 0.000 | -1.354 | -0.512 |
| H5 | 0.000 | 2.430 | -0.289 |
| H6 | 0.000 | -2.430 | -0.289 |
| H7 | 0.899 | 1.100 | -1.105 |
| H8 | -0.899 | 1.100 | -1.105 |
| H9 | -0.899 | -1.100 | -1.105 |
| H10 | 0.899 | -1.100 | -1.105 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2623 | 1.4941 | 2.3770 | 2.1007 | 3.2479 | 2.1543 | 2.1543 | 2.7236 | 2.7236 | N2 | 1.2623 | 2.3770 | 1.4941 | 3.2479 | 2.1007 | 2.7236 | 2.7236 | 2.1543 | 2.1543 | C3 | 1.4941 | 2.3770 | 2.7073 | 1.0996 | 3.7906 | 1.1065 | 1.1065 | 2.6797 | 2.6797 | C4 | 2.3770 | 1.4941 | 2.7073 | 3.7906 | 1.0996 | 2.6797 | 2.6797 | 1.1065 | 1.1065 | H5 | 2.1007 | 3.2479 | 1.0996 | 3.7906 | 4.8607 | 1.8013 | 1.8013 | 3.7334 | 3.7334 | H6 | 3.2479 | 2.1007 | 3.7906 | 1.0996 | 4.8607 | 3.7334 | 3.7334 | 1.8013 | 1.8013 | H7 | 2.1543 | 2.7236 | 1.1065 | 2.6797 | 1.8013 | 3.7334 | 1.7985 | 2.8416 | 2.2000 | H8 | 2.1543 | 2.7236 | 1.1065 | 2.6797 | 1.8013 | 3.7334 | 1.7985 | 2.2000 | 2.8416 | H9 | 2.7236 | 2.1543 | 2.6797 | 1.1065 | 3.7334 | 1.8013 | 2.8416 | 2.2000 | 1.7985 | H10 | 2.7236 | 2.1543 | 2.6797 | 1.1065 | 3.7334 | 1.8013 | 2.2000 | 2.8416 | 1.7985 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 118.919 | N1 | C3 | H5 | 107.194 | |
| N1 | C3 | H7 | 110.983 | N1 | C3 | H8 | 110.983 | |
| N2 | N1 | C3 | 118.919 | N2 | C4 | H6 | 107.194 | |
| N2 | C4 | H9 | 110.983 | N2 | C4 | H10 | 110.983 | |
| H5 | C3 | H7 | 109.470 | H5 | C3 | H8 | 109.470 | |
| H6 | C4 | H9 | 109.470 | H6 | C4 | H10 | 109.470 | |
| H7 | C3 | H8 | 108.715 | H9 | C4 | H10 | 108.715 |