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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 | -188.800230 |
| Energy at 298.15K | |
| HF Energy | -188.108479 |
| Nuclear repulsion energy | 122.351612 |
| 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 | 3191 | 3046 | 1.61 | |||
| 2 | A1 | 3065 | 2925 | 17.66 | |||
| 3 | A1 | 1667 | 1591 | 10.16 | |||
| 4 | A1 | 1504 | 1436 | 0.62 | |||
| 5 | A1 | 1454 | 1387 | 10.48 | |||
| 6 | A1 | 1127 | 1075 | 3.36 | |||
| 7 | A1 | 897 | 856 | 0.43 | |||
| 8 | A1 | 383 | 366 | 0.40 | |||
| 9 | A2 | 3136 | 2993 | 0.00 | |||
| 10 | A2 | 1497 | 1429 | 0.00 | |||
| 11 | A2 | 1072 | 1023 | 0.00 | |||
| 12 | A2 | 460 | 439 | 0.00 | |||
| 13 | A2 | 156i | 149i | 0.00 | |||
| 14 | B1 | 3137 | 2994 | 38.27 | |||
| 15 | B1 | 1527 | 1457 | 20.77 | |||
| 16 | B1 | 976 | 932 | 9.13 | |||
| 17 | B1 | 217 | 207 | 0.53 | |||
| 18 | B2 | 3190 | 3044 | 33.36 | |||
| 19 | B2 | 3060 | 2921 | 3.33 | |||
| 20 | B2 | 1492 | 1424 | 10.21 | |||
| 21 | B2 | 1426 | 1361 | 4.01 | |||
| 22 | B2 | 1203 | 1148 | 15.72 | |||
| 23 | B2 | 986 | 941 | 6.29 | |||
| 24 | B2 | 620 | 592 | 0.05 |
| A | B | C |
|---|---|---|
| 0.54121 | 0.22710 | 0.17024 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.620 | -0.785 |
| N2 | 0.000 | -0.620 | -0.785 |
| C3 | 0.000 | 1.348 | 0.505 |
| C4 | 0.000 | -1.348 | 0.505 |
| H5 | 0.000 | 2.410 | 0.277 |
| H6 | 0.000 | -2.410 | 0.277 |
| H7 | -0.888 | 1.106 | 1.095 |
| H8 | 0.888 | 1.106 | 1.095 |
| H9 | 0.888 | -1.106 | 1.095 |
| H10 | -0.888 | -1.106 | 1.095 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2407 | 1.4816 | 2.3539 | 2.0816 | 3.2116 | 2.1352 | 2.1352 | 2.7026 | 2.7026 | N2 | 1.2407 | 2.3539 | 1.4816 | 3.2116 | 2.0816 | 2.7026 | 2.7026 | 2.1352 | 2.1352 | C3 | 1.4816 | 2.3539 | 2.6965 | 1.0865 | 3.7657 | 1.0929 | 1.0929 | 2.6760 | 2.6760 | C4 | 2.3539 | 1.4816 | 2.6965 | 3.7657 | 1.0865 | 2.6760 | 2.6760 | 1.0929 | 1.0929 | H5 | 2.0816 | 3.2116 | 1.0865 | 3.7657 | 4.8210 | 1.7770 | 1.7770 | 3.7182 | 3.7182 | H6 | 3.2116 | 2.0816 | 3.7657 | 1.0865 | 4.8210 | 3.7182 | 3.7182 | 1.7770 | 1.7770 | H7 | 2.1352 | 2.7026 | 1.0929 | 2.6760 | 1.7770 | 3.7182 | 1.7759 | 2.8372 | 2.2127 | H8 | 2.1352 | 2.7026 | 1.0929 | 2.6760 | 1.7770 | 3.7182 | 1.7759 | 2.2127 | 2.8372 | H9 | 2.7026 | 2.1352 | 2.6760 | 1.0929 | 3.7182 | 1.7770 | 2.8372 | 2.2127 | 1.7759 | H10 | 2.7026 | 2.1352 | 2.6760 | 1.0929 | 3.7182 | 1.7770 | 2.2127 | 2.8372 | 1.7759 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 119.424 | N1 | C3 | H5 | 107.300 | |
| N1 | C3 | H7 | 111.165 | N1 | C3 | H8 | 111.165 | |
| N2 | N1 | C3 | 119.424 | N2 | C4 | H6 | 107.300 | |
| N2 | C4 | H9 | 111.165 | N2 | C4 | H10 | 111.165 | |
| H5 | C3 | H7 | 109.249 | H5 | C3 | H8 | 109.249 | |
| H6 | C4 | H9 | 109.249 | H6 | C4 | H10 | 109.249 | |
| H7 | C3 | H8 | 108.676 | H9 | C4 | H10 | 108.676 |