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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 | -188.788679 |
| Energy at 298.15K | |
| HF Energy | -188.093979 |
| Nuclear repulsion energy | 122.016202 |
| 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 | 3175 | 3029 | 2.30 | |||
| 2 | A1 | 3051 | 2911 | 16.33 | |||
| 3 | A1 | 1673 | 1596 | 9.08 | |||
| 4 | A1 | 1499 | 1430 | 0.20 | |||
| 5 | A1 | 1438 | 1372 | 14.63 | |||
| 6 | A1 | 1117 | 1065 | 2.76 | |||
| 7 | A1 | 899 | 857 | 0.40 | |||
| 8 | A1 | 380 | 362 | 0.53 | |||
| 9 | A2 | 3122 | 2979 | 0.00 | |||
| 10 | A2 | 1506 | 1437 | 0.00 | |||
| 11 | A2 | 1089 | 1039 | 0.00 | |||
| 12 | A2 | 465 | 443 | 0.00 | |||
| 13 | A2 | 112i | 106i | 0.00 | |||
| 14 | B1 | 3122 | 2979 | 40.04 | |||
| 15 | B1 | 1531 | 1461 | 19.86 | |||
| 16 | B1 | 969 | 924 | 5.94 | |||
| 17 | B1 | 220 | 209 | 0.43 | |||
| 18 | B2 | 3173 | 3028 | 32.09 | |||
| 19 | B2 | 3047 | 2907 | 3.72 | |||
| 20 | B2 | 1488 | 1419 | 12.32 | |||
| 21 | B2 | 1416 | 1351 | 2.66 | |||
| 22 | B2 | 1196 | 1141 | 19.10 | |||
| 23 | B2 | 987 | 942 | 8.96 | |||
| 24 | B2 | 622 | 593 | 0.20 |
| A | B | C |
|---|---|---|
| 0.53849 | 0.22590 | 0.16938 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.622 | -0.787 |
| N2 | 0.000 | -0.622 | -0.787 |
| C3 | 0.000 | 1.352 | 0.507 |
| C4 | 0.000 | -1.352 | 0.507 |
| H5 | 0.000 | 2.417 | 0.274 |
| H6 | 0.000 | -2.417 | 0.274 |
| H7 | -0.891 | 1.108 | 1.098 |
| H8 | 0.891 | 1.108 | 1.098 |
| H9 | 0.891 | -1.108 | 1.098 |
| H10 | -0.891 | -1.108 | 1.098 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2443 | 1.4852 | 2.3601 | 2.0854 | 3.2194 | 2.1408 | 2.1408 | 2.7093 | 2.7093 | N2 | 1.2443 | 2.3601 | 1.4852 | 3.2194 | 2.0854 | 2.7093 | 2.7093 | 2.1408 | 2.1408 | C3 | 1.4852 | 2.3601 | 2.7035 | 1.0905 | 3.7762 | 1.0969 | 1.0969 | 2.6822 | 2.6822 | C4 | 2.3601 | 1.4852 | 2.7035 | 3.7762 | 1.0905 | 2.6822 | 2.6822 | 1.0969 | 1.0969 | H5 | 2.0854 | 3.2194 | 1.0905 | 3.7762 | 4.8346 | 1.7852 | 1.7852 | 3.7283 | 3.7283 | H6 | 3.2194 | 2.0854 | 3.7762 | 1.0905 | 4.8346 | 3.7283 | 3.7283 | 1.7852 | 1.7852 | H7 | 2.1408 | 2.7093 | 1.0969 | 2.6822 | 1.7852 | 3.7283 | 1.7825 | 2.8439 | 2.2160 | H8 | 2.1408 | 2.7093 | 1.0969 | 2.6822 | 1.7852 | 3.7283 | 1.7825 | 2.2160 | 2.8439 | H9 | 2.7093 | 2.1408 | 2.6822 | 1.0969 | 3.7283 | 1.7852 | 2.8439 | 2.2160 | 1.7825 | H10 | 2.7093 | 2.1408 | 2.6822 | 1.0969 | 3.7283 | 1.7852 | 2.2160 | 2.8439 | 1.7825 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 119.423 | N1 | C3 | H5 | 107.126 | |
| N1 | C3 | H7 | 111.118 | N1 | C3 | H8 | 111.118 | |
| N2 | N1 | C3 | 119.423 | N2 | C4 | H6 | 107.126 | |
| N2 | C4 | H9 | 111.118 | N2 | C4 | H10 | 111.118 | |
| H5 | C3 | H7 | 109.386 | H5 | C3 | H8 | 109.386 | |
| H6 | C4 | H9 | 109.386 | H6 | C4 | H10 | 109.386 | |
| H7 | C3 | H8 | 108.674 | H9 | C4 | H10 | 108.674 |