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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 | -188.673483 |
| Energy at 298.15K | |
| HF Energy | -188.046128 |
| Nuclear repulsion energy | 121.766320 |
| 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 | 3014 | 1.99 | |||
| 2 | A1 | 3068 | 2897 | 13.43 | |||
| 3 | A1 | 1680 | 1586 | 7.49 | |||
| 4 | A1 | 1526 | 1441 | 0.46 | |||
| 5 | A1 | 1459 | 1378 | 16.00 | |||
| 6 | A1 | 1128 | 1065 | 3.43 | |||
| 7 | A1 | 906 | 856 | 0.75 | |||
| 8 | A1 | 386 | 364 | 0.45 | |||
| 9 | A2 | 3141 | 2966 | 0.00 | |||
| 10 | A2 | 1533 | 1448 | 0.00 | |||
| 11 | A2 | 1111 | 1049 | 0.00 | |||
| 12 | A2 | 471 | 445 | 0.00 | |||
| 13 | A2 | 55i | 52i | 0.00 | |||
| 14 | B1 | 3141 | 2966 | 34.66 | |||
| 15 | B1 | 1561 | 1474 | 21.49 | |||
| 16 | B1 | 983 | 929 | 3.15 | |||
| 17 | B1 | 222 | 210 | 0.29 | |||
| 18 | B2 | 3190 | 3012 | 33.21 | |||
| 19 | B2 | 3064 | 2893 | 2.55 | |||
| 20 | B2 | 1513 | 1429 | 11.25 | |||
| 21 | B2 | 1439 | 1359 | 1.95 | |||
| 22 | B2 | 1210 | 1143 | 14.67 | |||
| 23 | B2 | 997 | 941 | 7.69 | |||
| 24 | B2 | 629 | 594 | 0.57 |
| A | B | C |
|---|---|---|
| 0.54056 | 0.22374 | 0.16838 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.625 | -0.785 |
| N2 | 0.000 | -0.625 | -0.785 |
| C3 | 0.000 | 1.358 | 0.505 |
| C4 | 0.000 | -1.358 | 0.505 |
| H5 | 0.000 | 2.424 | 0.268 |
| H6 | 0.000 | -2.424 | 0.268 |
| H7 | -0.892 | 1.120 | 1.099 |
| H8 | 0.892 | 1.120 | 1.099 |
| H9 | 0.892 | -1.120 | 1.099 |
| H10 | -0.892 | -1.120 | 1.099 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2509 | 1.4837 | 2.3664 | 2.0839 | 3.2261 | 2.1420 | 2.1420 | 2.7185 | 2.7185 | N2 | 1.2509 | 2.3664 | 1.4837 | 3.2261 | 2.0839 | 2.7185 | 2.7185 | 2.1420 | 2.1420 | C3 | 1.4837 | 2.3664 | 2.7167 | 1.0918 | 3.7898 | 1.0975 | 1.0975 | 2.6999 | 2.6999 | C4 | 2.3664 | 1.4837 | 2.7167 | 3.7898 | 1.0918 | 2.6999 | 2.6999 | 1.0975 | 1.0975 | H5 | 2.0839 | 3.2261 | 1.0918 | 3.7898 | 4.8480 | 1.7851 | 1.7851 | 3.7477 | 3.7477 | H6 | 3.2261 | 2.0839 | 3.7898 | 1.0918 | 4.8480 | 3.7477 | 3.7477 | 1.7851 | 1.7851 | H7 | 2.1420 | 2.7185 | 1.0975 | 2.6999 | 1.7851 | 3.7477 | 1.7835 | 2.8631 | 2.2398 | H8 | 2.1420 | 2.7185 | 1.0975 | 2.6999 | 1.7851 | 3.7477 | 1.7835 | 2.2398 | 2.8631 | H9 | 2.7185 | 2.1420 | 2.6999 | 1.0975 | 3.7477 | 1.7851 | 2.8631 | 2.2398 | 1.7835 | H10 | 2.7185 | 2.1420 | 2.6999 | 1.0975 | 3.7477 | 1.7851 | 2.2398 | 2.8631 | 1.7835 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 119.600 | N1 | C3 | H5 | 107.042 | |
| N1 | C3 | H7 | 111.287 | N1 | C3 | H8 | 111.287 | |
| N2 | N1 | C3 | 119.600 | N2 | C4 | H6 | 107.042 | |
| N2 | C4 | H9 | 111.287 | N2 | C4 | H10 | 111.287 | |
| H5 | C3 | H7 | 109.250 | H5 | C3 | H8 | 109.250 | |
| H6 | C4 | H9 | 109.250 | H6 | C4 | H10 | 109.250 | |
| H7 | C3 | H8 | 108.683 | H9 | C4 | H10 | 108.683 |