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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 | -188.784023 |
| Energy at 298.15K | -188.791480 |
| HF Energy | -188.068611 |
| Nuclear repulsion energy | 122.353295 |
| 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 | 3232 | 3052 | 0.32 | |||
| 2 | A1 | 3090 | 2918 | 7.31 | |||
| 3 | A1 | 1569 | 1482 | 3.92 | |||
| 4 | A1 | 1497 | 1414 | 0.78 | |||
| 5 | A1 | 1423 | 1344 | 20.30 | |||
| 6 | A1 | 1109 | 1047 | 3.82 | |||
| 7 | A1 | 905 | 855 | 0.28 | |||
| 8 | A1 | 384 | 362 | 0.66 | |||
| 9 | A2 | 3182 | 3006 | 0.00 | |||
| 10 | A2 | 1511 | 1427 | 0.00 | |||
| 11 | A2 | 1095 | 1035 | 0.00 | |||
| 12 | A2 | 468 | 442 | 0.00 | |||
| 13 | A2 | 63 | 59 | 0.00 | |||
| 14 | B1 | 3176 | 3000 | 16.92 | |||
| 15 | B1 | 1540 | 1454 | 21.98 | |||
| 16 | B1 | 955 | 902 | 2.27 | |||
| 17 | B1 | 240 | 227 | 0.14 | |||
| 18 | B2 | 3231 | 3052 | 20.38 | |||
| 19 | B2 | 3091 | 2920 | 0.68 | |||
| 20 | B2 | 1489 | 1406 | 11.98 | |||
| 21 | B2 | 1405 | 1327 | 1.12 | |||
| 22 | B2 | 1192 | 1125 | 9.56 | |||
| 23 | B2 | 991 | 936 | 10.26 | |||
| 24 | B2 | 621 | 587 | 0.77 |
| A | B | C |
|---|---|---|
| 0.54088 | 0.22825 | 0.17081 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.628 | -0.786 |
| N2 | 0.000 | -0.628 | -0.786 |
| C3 | 0.000 | 1.341 | 0.505 |
| C4 | 0.000 | -1.341 | 0.505 |
| H5 | 0.000 | 2.407 | 0.289 |
| H6 | 0.000 | -2.407 | 0.289 |
| H7 | -0.886 | 1.092 | 1.094 |
| H8 | 0.886 | 1.092 | 1.094 |
| H9 | 0.886 | -1.092 | 1.094 |
| H10 | -0.886 | -1.092 | 1.094 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2553 | 1.4750 | 2.3544 | 2.0784 | 3.2190 | 2.1299 | 2.1299 | 2.6977 | 2.6977 | N2 | 1.2553 | 2.3544 | 1.4750 | 3.2190 | 2.0784 | 2.6977 | 2.6977 | 2.1299 | 2.1299 | C3 | 1.4750 | 2.3544 | 2.6825 | 1.0870 | 3.7540 | 1.0932 | 1.0932 | 2.6557 | 2.6557 | C4 | 2.3544 | 1.4750 | 2.6825 | 3.7540 | 1.0870 | 2.6557 | 2.6557 | 1.0932 | 1.0932 | H5 | 2.0784 | 3.2190 | 1.0870 | 3.7540 | 4.8131 | 1.7785 | 1.7785 | 3.6977 | 3.6977 | H6 | 3.2190 | 2.0784 | 3.7540 | 1.0870 | 4.8131 | 3.6977 | 3.6977 | 1.7785 | 1.7785 | H7 | 2.1299 | 2.6977 | 1.0932 | 2.6557 | 1.7785 | 3.6977 | 1.7724 | 2.8124 | 2.1836 | H8 | 2.1299 | 2.6977 | 1.0932 | 2.6557 | 1.7785 | 3.6977 | 1.7724 | 2.1836 | 2.8124 | H9 | 2.6977 | 2.1299 | 2.6557 | 1.0932 | 3.6977 | 1.7785 | 2.8124 | 2.1836 | 1.7724 | H10 | 2.6977 | 2.1299 | 2.6557 | 1.0932 | 3.6977 | 1.7785 | 2.1836 | 2.8124 | 1.7724 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 118.935 | N1 | C3 | H5 | 107.472 | |
| N1 | C3 | H7 | 111.195 | N1 | C3 | H8 | 111.195 | |
| N2 | N1 | C3 | 118.935 | N2 | C4 | H6 | 107.472 | |
| N2 | C4 | H9 | 111.195 | N2 | C4 | H10 | 111.195 | |
| H5 | C3 | H7 | 109.318 | H5 | C3 | H8 | 109.318 | |
| H6 | C4 | H9 | 109.318 | H6 | C4 | H10 | 109.318 | |
| H7 | C3 | H8 | 108.314 | H9 | C4 | H10 | 108.314 |