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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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -133.511588 |
| Energy at 298.15K | -133.517047 |
| HF Energy | -133.060334 |
| Nuclear repulsion energy | 71.136734 |
| 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 | 3633 | 3459 | 3.61 | |||
| 2 | A | 3534 | 3365 | 3.53 | |||
| 3 | A | 3275 | 3119 | 15.41 | |||
| 4 | A | 3197 | 3045 | 8.29 | |||
| 5 | A | 3181 | 3029 | 11.24 | |||
| 6 | A | 1764 | 1680 | 89.14 | |||
| 7 | A | 1708 | 1626 | 28.99 | |||
| 8 | A | 1489 | 1418 | 1.29 | |||
| 9 | A | 1365 | 1300 | 4.16 | |||
| 10 | A | 1324 | 1261 | 23.42 | |||
| 11 | A | 1103 | 1051 | 7.38 | |||
| 12 | A | 1005 | 957 | 25.40 | |||
| 13 | A | 979 | 933 | 0.93 | |||
| 14 | A | 818 | 779 | 62.19 | |||
| 15 | A | 805 | 767 | 225.53 | |||
| 16 | A | 658 | 627 | 109.94 | |||
| 17 | A | 470 | 448 | 3.89 | |||
| 18 | A | 331 | 316 | 55.31 |
| A | B | C |
|---|---|---|
| 1.84885 | 0.33156 | 0.28446 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.250 | -0.200 | 0.019 |
| C2 | 0.071 | 0.438 | -0.002 |
| N3 | -1.197 | -0.167 | -0.101 |
| H4 | 1.319 | -1.287 | 0.029 |
| H5 | 2.181 | 0.356 | 0.005 |
| H6 | 0.032 | 1.528 | -0.022 |
| H7 | -1.177 | -1.156 | 0.138 |
| H8 | -1.904 | 0.302 | 0.458 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3408 | 2.4502 | 1.0890 | 1.0853 | 2.1144 | 2.6114 | 3.2240 | C2 | 1.3408 | 1.4090 | 2.1298 | 2.1117 | 1.0902 | 2.0299 | 2.0329 | N3 | 2.4502 | 1.4090 | 2.7573 | 3.4204 | 2.0954 | 1.0172 | 1.0161 | H4 | 1.0890 | 2.1298 | 2.7573 | 1.8562 | 3.0956 | 2.5025 | 3.6195 | H5 | 1.0853 | 2.1117 | 3.4204 | 1.8562 | 2.4477 | 3.6860 | 4.1111 | H6 | 2.1144 | 1.0902 | 2.0954 | 3.0956 | 2.4477 | 2.9480 | 2.3413 | H7 | 2.6114 | 2.0299 | 1.0172 | 2.5025 | 3.6860 | 2.9480 | 1.6603 | H8 | 3.2240 | 2.0329 | 1.0161 | 3.6195 | 4.1111 | 2.3413 | 1.6603 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 125.990 | C1 | C2 | H6 | 120.514 | |
| C2 | C1 | H4 | 122.106 | C2 | C1 | H5 | 120.651 | |
| C2 | N3 | H7 | 112.585 | C2 | N3 | H8 | 112.923 | |
| N3 | C2 | H6 | 113.334 | H4 | C1 | H5 | 117.230 | |
| H7 | N3 | H8 | 109.489 |