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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 | -188.726811 |
| Energy at 298.15K | |
| HF Energy | -188.061168 |
| Nuclear repulsion energy | 122.121615 |
| 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 | 3053 | 1.11 | |||
| 2 | A1 | 3105 | 2926 | 19.06 | |||
| 3 | A1 | 1696 | 1598 | 8.99 | |||
| 4 | A1 | 1530 | 1441 | 0.08 | |||
| 5 | A1 | 1466 | 1381 | 11.64 | |||
| 6 | A1 | 1131 | 1066 | 2.92 | |||
| 7 | A1 | 915 | 862 | 0.53 | |||
| 8 | A1 | 385 | 363 | 0.40 | |||
| 9 | A2 | 3186 | 3002 | 0.00 | |||
| 10 | A2 | 1534 | 1445 | 0.00 | |||
| 11 | A2 | 1105 | 1041 | 0.00 | |||
| 12 | A2 | 463 | 436 | 0.00 | |||
| 13 | A2 | 91i | 86i | 0.00 | |||
| 14 | B1 | 3185 | 3001 | 36.79 | |||
| 15 | B1 | 1560 | 1470 | 22.78 | |||
| 16 | B1 | 980 | 923 | 9.37 | |||
| 17 | B1 | 218 | 205 | 0.58 | |||
| 18 | B2 | 3239 | 3052 | 30.10 | |||
| 19 | B2 | 3102 | 2923 | 3.53 | |||
| 20 | B2 | 1516 | 1428 | 11.84 | |||
| 21 | B2 | 1446 | 1362 | 1.62 | |||
| 22 | B2 | 1211 | 1141 | 11.55 | |||
| 23 | B2 | 1010 | 951 | 4.07 | |||
| 24 | B2 | 630 | 593 | 0.09 |
| A | B | C |
|---|---|---|
| 0.54293 | 0.22509 | 0.16928 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.624 | -0.784 |
| N2 | 0.000 | -0.624 | -0.784 |
| C3 | 0.000 | 1.355 | 0.505 |
| C4 | 0.000 | -1.355 | 0.505 |
| H5 | 0.000 | 2.414 | 0.270 |
| H6 | 0.000 | -2.414 | 0.270 |
| H7 | -0.888 | 1.115 | 1.093 |
| H8 | 0.888 | 1.115 | 1.093 |
| H9 | 0.888 | -1.115 | 1.093 |
| H10 | -0.888 | -1.115 | 1.093 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2482 | 1.4811 | 2.3612 | 2.0774 | 3.2160 | 2.1338 | 2.1338 | 2.7089 | 2.7089 | N2 | 1.2482 | 2.3612 | 1.4811 | 3.2160 | 2.0774 | 2.7089 | 2.7089 | 2.1338 | 2.1338 | C3 | 1.4811 | 2.3612 | 2.7092 | 1.0855 | 3.7763 | 1.0918 | 1.0918 | 2.6900 | 2.6900 | C4 | 2.3612 | 1.4811 | 2.7092 | 3.7763 | 1.0855 | 2.6900 | 2.6900 | 1.0918 | 1.0918 | H5 | 2.0774 | 3.2160 | 1.0855 | 3.7763 | 4.8288 | 1.7758 | 1.7758 | 3.7318 | 3.7318 | H6 | 3.2160 | 2.0774 | 3.7763 | 1.0855 | 4.8288 | 3.7318 | 3.7318 | 1.7758 | 1.7758 | H7 | 2.1338 | 2.7089 | 1.0918 | 2.6900 | 1.7758 | 3.7318 | 1.7758 | 2.8515 | 2.2310 | H8 | 2.1338 | 2.7089 | 1.0918 | 2.6900 | 1.7758 | 3.7318 | 1.7758 | 2.2310 | 2.8515 | H9 | 2.7089 | 2.1338 | 2.6900 | 1.0918 | 3.7318 | 1.7758 | 2.8515 | 2.2310 | 1.7758 | H10 | 2.7089 | 2.1338 | 2.6900 | 1.0918 | 3.7318 | 1.7758 | 2.2310 | 2.8515 | 1.7758 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 119.552 | N1 | C3 | H5 | 107.065 | |
| N1 | C3 | H7 | 111.160 | N1 | C3 | H8 | 111.160 | |
| N2 | N1 | C3 | 119.552 | N2 | C4 | H6 | 107.065 | |
| N2 | C4 | H9 | 111.160 | N2 | C4 | H10 | 111.160 | |
| H5 | C3 | H7 | 109.293 | H5 | C3 | H8 | 109.293 | |
| H6 | C4 | H9 | 109.293 | H6 | C4 | H10 | 109.293 | |
| H7 | C3 | H8 | 108.829 | H9 | C4 | H10 | 108.829 |