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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -188.720461 |
| Energy at 298.15K | -188.727837 |
| HF Energy | -188.061968 |
| Nuclear repulsion energy | 121.799666 |
| 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 | 3192 | 3054 | 1.74 | |||
| 2 | A1 | 3061 | 2929 | 13.60 | |||
| 3 | A1 | 1699 | 1626 | 8.49 | |||
| 4 | A1 | 1480 | 1416 | 0.27 | |||
| 5 | A1 | 1416 | 1355 | 11.67 | |||
| 6 | A1 | 1106 | 1058 | 2.71 | |||
| 7 | A1 | 914 | 875 | 0.46 | |||
| 8 | A1 | 380 | 364 | 0.61 | |||
| 9 | A2 | 3144 | 3008 | 0.00 | |||
| 10 | A2 | 1491 | 1427 | 0.00 | |||
| 11 | A2 | 1087 | 1040 | 0.00 | |||
| 12 | A2 | 468 | 448 | 0.00 | |||
| 13 | A2 | 29 | 28 | 0.00 | |||
| 14 | B1 | 3143 | 3007 | 35.13 | |||
| 15 | B1 | 1512 | 1447 | 17.70 | |||
| 16 | B1 | 950 | 909 | 3.87 | |||
| 17 | B1 | 221 | 211 | 0.37 | |||
| 18 | B2 | 3191 | 3053 | 32.06 | |||
| 19 | B2 | 3059 | 2926 | 3.51 | |||
| 20 | B2 | 1468 | 1404 | 9.80 | |||
| 21 | B2 | 1397 | 1337 | 3.54 | |||
| 22 | B2 | 1191 | 1139 | 17.33 | |||
| 23 | B2 | 1005 | 962 | 7.82 | |||
| 24 | B2 | 629 | 602 | 0.40 |
| A | B | C |
|---|---|---|
| 0.53633 | 0.22584 | 0.16926 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.623 | -0.788 |
| N2 | 0.000 | -0.623 | -0.788 |
| C3 | 0.000 | 1.350 | 0.505 |
| C4 | 0.000 | -1.350 | 0.505 |
| H5 | 0.000 | 2.426 | 0.278 |
| H6 | 0.000 | -2.426 | 0.278 |
| H7 | -0.897 | 1.106 | 1.104 |
| H8 | 0.897 | 1.106 | 1.104 |
| H9 | 0.897 | -1.106 | 1.104 |
| H10 | -0.897 | -1.106 | 1.104 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2470 | 1.4837 | 2.3596 | 2.0943 | 3.2304 | 2.1493 | 2.1493 | 2.7161 | 2.7161 | N2 | 1.2470 | 2.3596 | 1.4837 | 3.2304 | 2.0943 | 2.7161 | 2.7161 | 2.1493 | 2.1493 | C3 | 1.4837 | 2.3596 | 2.6996 | 1.0997 | 3.7824 | 1.1055 | 1.1055 | 2.6819 | 2.6819 | C4 | 2.3596 | 1.4837 | 2.6996 | 3.7824 | 1.0997 | 2.6819 | 2.6819 | 1.1055 | 1.1055 | H5 | 2.0943 | 3.2304 | 1.0997 | 3.7824 | 4.8515 | 1.7968 | 1.7968 | 3.7361 | 3.7361 | H6 | 3.2304 | 2.0943 | 3.7824 | 1.0997 | 4.8515 | 3.7361 | 3.7361 | 1.7968 | 1.7968 | H7 | 2.1493 | 2.7161 | 1.1055 | 2.6819 | 1.7968 | 3.7361 | 1.7931 | 2.8472 | 2.2116 | H8 | 2.1493 | 2.7161 | 1.1055 | 2.6819 | 1.7968 | 3.7361 | 1.7931 | 2.2116 | 2.8472 | H9 | 2.7161 | 2.1493 | 2.6819 | 1.1055 | 3.7361 | 1.7968 | 2.8472 | 2.2116 | 1.7931 | H10 | 2.7161 | 2.1493 | 2.6819 | 1.1055 | 3.7361 | 1.7968 | 2.2116 | 2.8472 | 1.7931 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 119.309 | N1 | C3 | H5 | 107.391 | |
| N1 | C3 | H7 | 111.376 | N1 | C3 | H8 | 111.376 | |
| N2 | N1 | C3 | 119.309 | N2 | C4 | H6 | 107.391 | |
| N2 | C4 | H9 | 111.376 | N2 | C4 | H10 | 111.376 | |
| H5 | C3 | H7 | 109.138 | H5 | C3 | H8 | 109.138 | |
| H6 | C4 | H9 | 109.138 | H6 | C4 | H10 | 109.138 | |
| H7 | C3 | H8 | 108.379 | H9 | C4 | H10 | 108.379 |