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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -131.587198 |
| Energy at 298.15K | -131.592528 |
| HF Energy | -131.400984 |
| Nuclear repulsion energy | 69.927126 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 3544 | 3150 | 4.97 | |||
| 2 | A' | 3522 | 3131 | 4.21 | |||
| 3 | A' | 3374 | 2999 | 0.94 | |||
| 4 | A' | 3341 | 2970 | 3.82 | |||
| 5 | A' | 1726 | 1534 | 12.40 | |||
| 6 | A' | 1706 | 1517 | 3.23 | |||
| 7 | A' | 1601 | 1423 | 8.09 | |||
| 8 | A' | 1556 | 1383 | 0.31 | |||
| 9 | A' | 1307 | 1162 | 2.35 | |||
| 10 | A' | 1178 | 1047 | 2.24 | |||
| 11 | A' | 1012 | 899 | 1.43 | |||
| 12 | A' | 517 | 459 | 1.79 | |||
| 13 | A" | 3537 | 3144 | 0.72 | |||
| 14 | A" | 1704 | 1514 | 1.50 | |||
| 15 | A" | 1213 | 1078 | 0.10 | |||
| 16 | A" | 1035 | 920 | 10.72 | |||
| 17 | A" | 755 | 671 | 0.26 | |||
| 18 | A" | 162 | 144 | 4.28 |
| A | B | C |
|---|---|---|
| 1.54482 | 0.34349 | 0.29704 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.100 | -0.436 | 0.000 |
| N2 | 0.000 | 0.624 | 0.000 |
| C3 | 1.211 | 0.087 | 0.000 |
| H4 | -0.716 | -1.477 | 0.000 |
| H5 | -1.731 | -0.282 | 0.896 |
| H6 | -1.731 | -0.282 | -0.896 |
| H7 | 1.435 | -0.999 | 0.000 |
| H8 | 2.080 | 0.770 | 0.000 |
| C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5277 | 2.3692 | 1.1090 | 1.1069 | 1.1069 | 2.5967 | 3.4007 | N2 | 1.5277 | 1.3240 | 2.2188 | 2.1495 | 2.1495 | 2.1661 | 2.0848 | C3 | 2.3692 | 1.3240 | 2.4811 | 3.0972 | 3.0972 | 1.1092 | 1.1049 | H4 | 1.1090 | 2.2188 | 2.4811 | 1.8058 | 1.8058 | 2.2030 | 3.5859 | H5 | 1.1069 | 2.1495 | 3.0972 | 1.8058 | 1.7925 | 3.3676 | 4.0535 | H6 | 1.1069 | 2.1495 | 3.0972 | 1.8058 | 1.7925 | 3.3676 | 4.0535 | H7 | 2.5967 | 2.1661 | 1.1092 | 2.2030 | 3.3676 | 3.3676 | 1.8822 | H8 | 3.4007 | 2.0848 | 1.1049 | 3.5859 | 4.0535 | 4.0535 | 1.8822 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | C3 | 112.169 | N2 | C1 | H4 | 113.653 | |
| N2 | C1 | H5 | 108.289 | N2 | C1 | H6 | 108.289 | |
| N2 | C3 | H7 | 125.569 | N2 | C3 | H8 | 117.981 | |
| H4 | C1 | H5 | 109.166 | H4 | C1 | H6 | 109.166 | |
| H5 | C1 | H6 | 108.136 | H7 | C3 | H8 | 116.450 |