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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 | -133.628518 |
| Energy at 298.15K | -133.633976 |
| HF Energy | -133.102903 |
| Nuclear repulsion energy | 71.417730 |
| 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 | 3706 | 3515 | 11.17 | |||
| 2 | A | 3594 | 3410 | 10.21 | |||
| 3 | A | 3307 | 3137 | 10.31 | |||
| 4 | A | 3212 | 3047 | 7.69 | |||
| 5 | A | 3197 | 3032 | 8.37 | |||
| 6 | A | 1726 | 1637 | 114.99 | |||
| 7 | A | 1652 | 1567 | 25.50 | |||
| 8 | A | 1460 | 1385 | 1.64 | |||
| 9 | A | 1343 | 1274 | 11.39 | |||
| 10 | A | 1304 | 1237 | 25.89 | |||
| 11 | A | 1092 | 1036 | 10.66 | |||
| 12 | A | 1003 | 951 | 30.52 | |||
| 13 | A | 964 | 915 | 1.94 | |||
| 14 | A | 772 | 732 | 67.50 | |||
| 15 | A | 764 | 724 | 154.37 | |||
| 16 | A | 651 | 618 | 153.43 | |||
| 17 | A | 465 | 441 | 3.90 | |||
| 18 | A | 350 | 332 | 47.44 |
| A | B | C |
|---|---|---|
| 1.87163 | 0.33390 | 0.28627 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.250 | -0.199 | 0.017 |
| C2 | 0.067 | 0.434 | 0.000 |
| N3 | -1.189 | -0.169 | -0.097 |
| H4 | 1.315 | -1.283 | 0.023 |
| H5 | 2.170 | 0.369 | 0.003 |
| H6 | 0.031 | 1.521 | -0.016 |
| H7 | -1.180 | -1.150 | 0.150 |
| H8 | -1.911 | 0.318 | 0.413 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3421 | 2.4417 | 1.0853 | 1.0813 | 2.1083 | 2.6124 | 3.2275 | C2 | 1.3421 | 1.3969 | 2.1230 | 2.1039 | 1.0872 | 2.0215 | 2.0239 | N3 | 2.4417 | 1.3969 | 2.7433 | 3.4031 | 2.0863 | 1.0110 | 1.0094 | H4 | 1.0853 | 2.1230 | 2.7433 | 1.8594 | 3.0838 | 2.5020 | 3.6229 | H5 | 1.0813 | 2.1039 | 3.4031 | 1.8594 | 2.4291 | 3.6807 | 4.1017 | H6 | 2.1083 | 1.0872 | 2.0863 | 3.0838 | 2.4291 | 2.9372 | 2.3245 | H7 | 2.6124 | 2.0215 | 1.0110 | 2.5020 | 3.6807 | 2.9372 | 1.6611 | H8 | 3.2275 | 2.0239 | 1.0094 | 3.6229 | 4.1017 | 2.3245 | 1.6611 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 126.106 | C1 | C2 | H6 | 120.059 | |
| C2 | C1 | H4 | 121.640 | C2 | C1 | H5 | 120.107 | |
| C2 | N3 | H7 | 113.208 | C2 | N3 | H8 | 113.533 | |
| N3 | C2 | H6 | 113.667 | H4 | C1 | H5 | 118.241 | |
| H7 | N3 | H8 | 110.604 |