| |
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 | -189.145954 |
| Energy at 298.15K | |
| HF Energy | -188.907894 |
| Nuclear repulsion energy | 122.314259 |
| 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 | 3037 | 0.87 | |||
| 2 | A1 | 3045 | 2906 | 15.93 | |||
| 3 | A1 | 1613 | 1539 | 13.00 | |||
| 4 | A1 | 1487 | 1418 | 0.80 | |||
| 5 | A1 | 1426 | 1360 | 18.66 | |||
| 6 | A1 | 1107 | 1057 | 5.33 | |||
| 7 | A1 | 867 | 828 | 0.05 | |||
| 8 | A1 | 370 | 353 | 0.64 | |||
| 9 | A2 | 3117 | 2974 | 0.00 | |||
| 10 | A2 | 1491 | 1423 | 0.00 | |||
| 11 | A2 | 1075 | 1026 | 0.00 | |||
| 12 | A2 | 472 | 450 | 0.00 | |||
| 13 | A2 | 89i | 85i | 0.00 | |||
| 14 | B1 | 3112 | 2970 | 34.57 | |||
| 15 | B1 | 1517 | 1448 | 25.50 | |||
| 16 | B1 | 954 | 911 | 5.82 | |||
| 17 | B1 | 192 | 183 | 0.24 | |||
| 18 | B2 | 3181 | 3036 | 29.40 | |||
| 19 | B2 | 3044 | 2904 | 2.25 | |||
| 20 | B2 | 1477 | 1409 | 13.78 | |||
| 21 | B2 | 1404 | 1339 | 2.57 | |||
| 22 | B2 | 1186 | 1131 | 13.91 | |||
| 23 | B2 | 949 | 905 | 13.11 | |||
| 24 | B2 | 621 | 593 | 0.02 |
| A | B | C |
|---|---|---|
| 0.54527 | 0.22543 | 0.16963 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.621 | -0.782 |
| N2 | 0.000 | -0.621 | -0.782 |
| C3 | 0.000 | 1.355 | 0.502 |
| C4 | 0.000 | -1.355 | 0.502 |
| H5 | 0.000 | 2.414 | 0.270 |
| H6 | 0.000 | -2.414 | 0.270 |
| H7 | -0.885 | 1.116 | 1.095 |
| H8 | 0.885 | 1.116 | 1.095 |
| H9 | 0.885 | -1.116 | 1.095 |
| H10 | -0.885 | -1.116 | 1.095 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2411 | 1.4795 | 2.3564 | 2.0796 | 3.2122 | 2.1340 | 2.1340 | 2.7062 | 2.7062 | N2 | 1.2411 | 2.3564 | 1.4795 | 3.2122 | 2.0796 | 2.7062 | 2.7062 | 2.1340 | 2.1340 | C3 | 1.4795 | 2.3564 | 2.7100 | 1.0847 | 3.7767 | 1.0922 | 1.0922 | 2.6908 | 2.6908 | C4 | 2.3564 | 1.4795 | 2.7100 | 3.7767 | 1.0847 | 2.6908 | 2.6908 | 1.0922 | 1.0922 | H5 | 2.0796 | 3.2122 | 1.0847 | 3.7767 | 4.8290 | 1.7753 | 1.7753 | 3.7321 | 3.7321 | H6 | 3.2122 | 2.0796 | 3.7767 | 1.0847 | 4.8290 | 3.7321 | 3.7321 | 1.7753 | 1.7753 | H7 | 2.1340 | 2.7062 | 1.0922 | 2.6908 | 1.7753 | 3.7321 | 1.7707 | 2.8488 | 2.2316 | H8 | 2.1340 | 2.7062 | 1.0922 | 2.6908 | 1.7753 | 3.7321 | 1.7707 | 2.2316 | 2.8488 | H9 | 2.7062 | 2.1340 | 2.6908 | 1.0922 | 3.7321 | 1.7753 | 2.8488 | 2.2316 | 1.7707 | H10 | 2.7062 | 2.1340 | 2.6908 | 1.0922 | 3.7321 | 1.7753 | 2.2316 | 2.8488 | 1.7707 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 119.763 | N1 | C3 | H5 | 107.392 | |
| N1 | C3 | H7 | 111.264 | N1 | C3 | H8 | 111.264 | |
| N2 | N1 | C3 | 119.763 | N2 | C4 | H6 | 107.392 | |
| N2 | C4 | H9 | 111.264 | N2 | C4 | H10 | 111.264 | |
| H5 | C3 | H7 | 109.286 | H5 | C3 | H8 | 109.286 | |
| H6 | C4 | H9 | 109.286 | H6 | C4 | H10 | 109.286 | |
| H7 | C3 | H8 | 108.319 | H9 | C4 | H10 | 108.319 |