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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 | C3V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -173.945286 |
| Energy at 298.15K | -173.956090 |
| HF Energy | -173.308439 |
| Nuclear repulsion energy | 138.612005 |
| 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 | 3092 | 2975 | 41.29 | |||
| 2 | A1 | 2945 | 2833 | 164.85 | |||
| 3 | A1 | 1496 | 1440 | 24.25 | |||
| 4 | A1 | 1470 | 1414 | 1.43 | |||
| 5 | A1 | 1203 | 1157 | 25.11 | |||
| 6 | A1 | 857 | 825 | 23.85 | |||
| 7 | A1 | 394 | 379 | 8.01 | |||
| 8 | A2 | 3145 | 3026 | 0.00 | |||
| 9 | A2 | 1478 | 1422 | 0.00 | |||
| 10 | A2 | 1055 | 1015 | 0.00 | |||
| 11 | A2 | 274 | 263 | 0.00 | |||
| 12 | E | 3148 | 3029 | 33.11 | |||
| 12 | E | 3148 | 3029 | 33.11 | |||
| 13 | E | 3091 | 2974 | 24.75 | |||
| 13 | E | 3091 | 2974 | 24.75 | |||
| 14 | E | 2938 | 2826 | 42.72 | |||
| 14 | E | 2938 | 2826 | 42.72 | |||
| 15 | E | 1503 | 1447 | 8.83 | |||
| 15 | E | 1503 | 1447 | 8.83 | |||
| 16 | E | 1475 | 1419 | 7.05 | |||
| 16 | E | 1475 | 1419 | 7.05 | |||
| 17 | E | 1425 | 1371 | 0.94 | |||
| 17 | E | 1425 | 1371 | 0.94 | |||
| 18 | E | 1304 | 1255 | 16.18 | |||
| 18 | E | 1304 | 1255 | 16.18 | |||
| 19 | E | 1113 | 1071 | 9.26 | |||
| 19 | E | 1113 | 1071 | 9.26 | |||
| 20 | E | 1069 | 1029 | 12.56 | |||
| 20 | E | 1069 | 1029 | 12.56 | |||
| 21 | E | 426 | 410 | 0.02 | |||
| 21 | E | 426 | 410 | 0.02 | |||
| 22 | E | 309 | 297 | 0.35 | |||
| 22 | E | 309 | 297 | 0.35 |
| A | B | C |
|---|---|---|
| 0.29227 | 0.29227 | 0.16736 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.417 |
| C2 | 0.000 | 1.373 | -0.066 |
| C3 | 1.189 | -0.687 | -0.066 |
| C4 | -1.189 | -0.687 | -0.066 |
| H5 | 0.000 | 1.425 | -1.181 |
| H6 | 1.234 | -0.712 | -1.181 |
| H7 | -1.234 | -0.712 | -1.181 |
| H8 | -0.894 | 1.901 | 0.302 |
| H9 | 0.894 | 1.901 | 0.302 |
| H10 | 2.094 | -0.177 | 0.302 |
| H11 | 1.200 | -1.725 | 0.302 |
| H12 | -1.200 | -1.725 | 0.302 |
| H13 | -2.094 | -0.177 | 0.302 |
| N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4559 | 1.4559 | 1.4559 | 2.1412 | 2.1412 | 2.1412 | 2.1042 | 2.1042 | 2.1042 | 2.1042 | 2.1042 | 2.1042 | C2 | 1.4559 | 2.3787 | 2.3787 | 1.1163 | 2.6676 | 2.6676 | 1.1014 | 1.1014 | 2.6308 | 3.3426 | 3.3426 | 2.6308 | C3 | 1.4559 | 2.3787 | 2.3787 | 2.6676 | 1.1163 | 2.6676 | 3.3426 | 2.6308 | 1.1014 | 1.1014 | 2.6308 | 3.3426 | C4 | 1.4559 | 2.3787 | 2.3787 | 2.6676 | 2.6676 | 1.1163 | 2.6308 | 3.3426 | 3.3426 | 2.6308 | 1.1014 | 1.1014 | H5 | 2.1412 | 1.1163 | 2.6676 | 2.6676 | 2.4677 | 2.4677 | 1.7960 | 1.7960 | 3.0244 | 3.6821 | 3.6821 | 3.0244 | H6 | 2.1412 | 2.6676 | 1.1163 | 2.6676 | 2.4677 | 2.4677 | 3.6821 | 3.0244 | 1.7960 | 1.7960 | 3.0244 | 3.6821 | H7 | 2.1412 | 2.6676 | 2.6676 | 1.1163 | 2.4677 | 2.4677 | 3.0244 | 3.6821 | 3.6821 | 3.0244 | 1.7960 | 1.7960 | H8 | 2.1042 | 1.1014 | 3.3426 | 2.6308 | 1.7960 | 3.6821 | 3.0244 | 1.7876 | 3.6391 | 4.1872 | 3.6391 | 2.3995 | H9 | 2.1042 | 1.1014 | 2.6308 | 3.3426 | 1.7960 | 3.0244 | 3.6821 | 1.7876 | 2.3995 | 3.6391 | 4.1872 | 3.6391 | H10 | 2.1042 | 2.6308 | 1.1014 | 3.3426 | 3.0244 | 1.7960 | 3.6821 | 3.6391 | 2.3995 | 1.7876 | 3.6391 | 4.1872 | H11 | 2.1042 | 3.3426 | 1.1014 | 2.6308 | 3.6821 | 1.7960 | 3.0244 | 4.1872 | 3.6391 | 1.7876 | 2.3995 | 3.6391 | H12 | 2.1042 | 3.3426 | 2.6308 | 1.1014 | 3.6821 | 3.0244 | 1.7960 | 3.6391 | 4.1872 | 3.6391 | 2.3995 | 1.7876 | H13 | 2.1042 | 2.6308 | 3.3426 | 1.1014 | 3.0244 | 3.6821 | 1.7960 | 2.3995 | 3.6391 | 4.1872 | 3.6391 | 1.7876 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | H5 | 112.027 | N1 | C2 | H8 | 109.962 | |
| N1 | C2 | H9 | 109.962 | N1 | C3 | H6 | 112.027 | |
| N1 | C3 | H10 | 109.962 | N1 | C3 | H11 | 109.962 | |
| N1 | C4 | H7 | 112.027 | N1 | C4 | H12 | 109.962 | |
| N1 | C4 | H13 | 109.962 | C2 | N1 | C3 | 109.555 | |
| C2 | N1 | C4 | 109.555 | C3 | N1 | C4 | 109.555 | |
| H5 | C2 | H8 | 108.154 | H5 | C2 | H9 | 108.154 | |
| H6 | C3 | H10 | 108.154 | H6 | C3 | H11 | 108.154 | |
| H7 | C4 | H12 | 108.154 | H7 | C4 | H13 | 108.154 | |
| H8 | C2 | H9 | 108.488 | H10 | C3 | H11 | 108.488 | |
| H12 | C4 | H13 | 108.488 |