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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 | C1 | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -172.652638 |
| Energy at 298.15K | -172.661181 |
| HF Energy | -172.081345 |
| Nuclear repulsion energy | 125.409847 |
| 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' | 3512 | 3309 | 0.39 | |||
| 2 | A' | 3315 | 3124 | 11.34 | |||
| 3 | A' | 3216 | 3030 | 4.36 | |||
| 4 | A' | 3147 | 2966 | 44.20 | |||
| 5 | A' | 1720 | 1620 | 18.64 | |||
| 6 | A' | 1569 | 1478 | 14.14 | |||
| 7 | A' | 1466 | 1382 | 17.32 | |||
| 8 | A' | 1290 | 1216 | 0.40 | |||
| 9 | A' | 1217 | 1147 | 8.21 | |||
| 10 | A' | 1105 | 1041 | 18.57 | |||
| 11 | A' | 1058 | 997 | 9.53 | |||
| 12 | A' | 902 | 850 | 132.48 | |||
| 13 | A' | 855 | 805 | 25.73 | |||
| 14 | A' | 803 | 757 | 2.43 | |||
| 15 | A' | 421 | 396 | 7.18 | |||
| 16 | A" | 3612 | 3403 | 0.93 | |||
| 17 | A" | 3305 | 3114 | 0.37 | |||
| 18 | A" | 3211 | 3025 | 11.92 | |||
| 19 | A" | 1512 | 1425 | 1.88 | |||
| 20 | A" | 1311 | 1236 | 1.08 | |||
| 21 | A" | 1238 | 1167 | 0.11 | |||
| 22 | A" | 1176 | 1108 | 0.69 | |||
| 23 | A" | 1108 | 1043 | 1.88 | |||
| 24 | A" | 945 | 891 | 9.54 | |||
| 25 | A" | 878 | 827 | 2.45 | |||
| 26 | A" | 413 | 389 | 10.60 | |||
| 27 | A" | 294 | 277 | 40.57 |
| A | B | C |
|---|---|---|
| 0.54687 | 0.22571 | 0.19491 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.312 | 0.409 | 0.000 |
| H2 | -1.271 | 0.935 | 0.000 |
| N3 | 0.892 | 1.194 | 0.000 |
| C4 | -0.312 | -0.887 | 0.750 |
| C5 | -0.312 | -0.887 | -0.750 |
| H6 | 0.933 | 1.787 | 0.824 |
| H7 | 0.933 | 1.787 | -0.824 |
| H8 | -1.215 | -1.178 | 1.276 |
| H9 | -1.215 | -1.178 | -1.276 |
| H10 | 0.602 | -1.162 | 1.263 |
| H11 | 0.602 | -1.162 | -1.263 |
| C1 | H2 | N3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.0937 | 1.4374 | 1.4978 | 1.4978 | 2.0314 | 2.0314 | 2.2278 | 2.2278 | 2.2138 | 2.2138 | H2 | 1.0937 | 2.1788 | 2.1917 | 2.1917 | 2.5021 | 2.5021 | 2.4691 | 2.4691 | 3.0827 | 3.0827 | N3 | 1.4374 | 2.1788 | 2.5187 | 2.5187 | 1.0161 | 1.0161 | 3.4200 | 3.4200 | 2.6890 | 2.6890 | C4 | 1.4978 | 2.1917 | 2.5187 | 1.4997 | 2.9508 | 3.3434 | 1.0851 | 2.2371 | 1.0839 | 2.2279 | C5 | 1.4978 | 2.1917 | 2.5187 | 1.4997 | 3.3434 | 2.9508 | 2.2371 | 1.0851 | 2.2279 | 1.0839 | H6 | 2.0314 | 2.5021 | 1.0161 | 2.9508 | 3.3434 | 1.6479 | 3.6892 | 4.2208 | 3.0001 | 3.6282 | H7 | 2.0314 | 2.5021 | 1.0161 | 3.3434 | 2.9508 | 1.6479 | 4.2208 | 3.6892 | 3.6282 | 3.0001 | H8 | 2.2278 | 2.4691 | 3.4200 | 1.0851 | 2.2371 | 3.6892 | 4.2208 | 2.5520 | 1.8177 | 3.1227 | H9 | 2.2278 | 2.4691 | 3.4200 | 2.2371 | 1.0851 | 4.2208 | 3.6892 | 2.5520 | 3.1227 | 1.8177 | H10 | 2.2138 | 3.0827 | 2.6890 | 1.0839 | 2.2279 | 3.0001 | 3.6282 | 1.8177 | 3.1227 | 2.5264 | H11 | 2.2138 | 3.0827 | 2.6890 | 2.2279 | 1.0839 | 3.6282 | 3.0001 | 3.1227 | 1.8177 | 2.5264 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N3 | H6 | 110.601 | C1 | N3 | H7 | 110.601 | |
| C1 | C4 | C5 | 59.958 | C1 | C4 | H8 | 118.332 | |
| C1 | C4 | H10 | 117.173 | C1 | C5 | C4 | 59.958 | |
| C1 | C5 | H9 | 118.332 | C1 | C5 | H11 | 117.173 | |
| H2 | C1 | N3 | 118.176 | H2 | C1 | C4 | 114.601 | |
| H2 | C1 | C5 | 114.601 | N3 | C1 | C4 | 118.196 | |
| N3 | C1 | C5 | 118.196 | C4 | C1 | C5 | 60.084 | |
| C4 | C5 | H9 | 119.006 | C4 | C5 | H11 | 118.271 | |
| C5 | C4 | H8 | 119.006 | C5 | C4 | H10 | 118.271 | |
| H6 | N3 | H7 | 108.360 | H8 | C4 | H10 | 113.866 | |
| H9 | C5 | H11 | 113.866 |
Electronic state