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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 | -173.878608 |
| Energy at 298.15K | -173.889330 |
| HF Energy | -173.267839 |
| Nuclear repulsion energy | 138.419858 |
| 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 | 3106 | 2933 | 50.86 | |||
| 2 | A1 | 2982 | 2816 | 144.80 | |||
| 3 | A1 | 1555 | 1468 | 19.03 | |||
| 4 | A1 | 1530 | 1445 | 0.04 | |||
| 5 | A1 | 1248 | 1179 | 16.89 | |||
| 6 | A1 | 864 | 816 | 19.80 | |||
| 7 | A1 | 382 | 361 | 9.75 | |||
| 8 | A2 | 3145 | 2970 | 0.00 | |||
| 9 | A2 | 1542 | 1456 | 0.00 | |||
| 10 | A2 | 1090 | 1029 | 0.00 | |||
| 11 | A2 | 257 | 243 | 0.00 | |||
| 12 | E | 3151 | 2975 | 45.82 | |||
| 12 | E | 3151 | 2975 | 45.82 | |||
| 13 | E | 3102 | 2929 | 28.10 | |||
| 13 | E | 3102 | 2929 | 28.10 | |||
| 14 | E | 2971 | 2805 | 34.74 | |||
| 14 | E | 2971 | 2805 | 34.74 | |||
| 15 | E | 1561 | 1474 | 6.31 | |||
| 15 | E | 1561 | 1474 | 6.31 | |||
| 16 | E | 1533 | 1448 | 8.45 | |||
| 16 | E | 1533 | 1448 | 8.45 | |||
| 17 | E | 1488 | 1405 | 1.02 | |||
| 17 | E | 1488 | 1405 | 1.02 | |||
| 18 | E | 1349 | 1274 | 13.23 | |||
| 18 | E | 1349 | 1274 | 13.23 | |||
| 19 | E | 1149 | 1085 | 10.48 | |||
| 19 | E | 1149 | 1085 | 10.48 | |||
| 20 | E | 1092 | 1031 | 15.92 | |||
| 20 | E | 1092 | 1031 | 15.92 | |||
| 21 | E | 437 | 413 | 0.06 | |||
| 21 | E | 437 | 413 | 0.06 | |||
| 22 | E | 286 | 270 | 0.59 | |||
| 22 | E | 286 | 270 | 0.59 |
| A | B | C |
|---|---|---|
| 0.29056 | 0.29056 | 0.16531 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.387 |
| C2 | 0.000 | 1.383 | -0.064 |
| C3 | 1.197 | -0.691 | -0.064 |
| C4 | -1.197 | -0.691 | -0.064 |
| H5 | 0.000 | 1.479 | -1.169 |
| H6 | 1.280 | -0.739 | -1.169 |
| H7 | -1.280 | -0.739 | -1.169 |
| H8 | -0.889 | 1.894 | 0.325 |
| H9 | 0.889 | 1.894 | 0.325 |
| H10 | 2.085 | -0.178 | 0.325 |
| H11 | 1.196 | -1.717 | 0.325 |
| H12 | -1.196 | -1.717 | 0.325 |
| H13 | -2.085 | -0.178 | 0.325 |
| N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4543 | 1.4543 | 1.4543 | 2.1463 | 2.1463 | 2.1463 | 2.0931 | 2.0931 | 2.0931 | 2.0931 | 2.0931 | 2.0931 | C2 | 1.4543 | 2.3946 | 2.3946 | 1.1088 | 2.7133 | 2.7133 | 1.0964 | 1.0964 | 2.6326 | 3.3445 | 3.3445 | 2.6326 | C3 | 1.4543 | 2.3946 | 2.3946 | 2.7133 | 1.1088 | 2.7133 | 3.3445 | 2.6326 | 1.0964 | 1.0964 | 2.6326 | 3.3445 | C4 | 1.4543 | 2.3946 | 2.3946 | 2.7133 | 2.7133 | 1.1088 | 2.6326 | 3.3445 | 3.3445 | 2.6326 | 1.0964 | 1.0964 | H5 | 2.1463 | 1.1088 | 2.7133 | 2.7133 | 2.5609 | 2.5609 | 1.7866 | 1.7866 | 3.0525 | 3.7241 | 3.7241 | 3.0525 | H6 | 2.1463 | 2.7133 | 1.1088 | 2.7133 | 2.5609 | 2.5609 | 3.7241 | 3.0525 | 1.7866 | 1.7866 | 3.0525 | 3.7241 | H7 | 2.1463 | 2.7133 | 2.7133 | 1.1088 | 2.5609 | 2.5609 | 3.0525 | 3.7241 | 3.7241 | 3.0525 | 1.7866 | 1.7866 | H8 | 2.0931 | 1.0964 | 3.3445 | 2.6326 | 1.7866 | 3.7241 | 3.0525 | 1.7770 | 3.6237 | 4.1692 | 3.6237 | 2.3922 | H9 | 2.0931 | 1.0964 | 2.6326 | 3.3445 | 1.7866 | 3.0525 | 3.7241 | 1.7770 | 2.3922 | 3.6237 | 4.1692 | 3.6237 | H10 | 2.0931 | 2.6326 | 1.0964 | 3.3445 | 3.0525 | 1.7866 | 3.7241 | 3.6237 | 2.3922 | 1.7770 | 3.6237 | 4.1692 | H11 | 2.0931 | 3.3445 | 1.0964 | 2.6326 | 3.7241 | 1.7866 | 3.0525 | 4.1692 | 3.6237 | 1.7770 | 2.3922 | 3.6237 | H12 | 2.0931 | 3.3445 | 2.6326 | 1.0964 | 3.7241 | 3.0525 | 1.7866 | 3.6237 | 4.1692 | 3.6237 | 2.3922 | 1.7770 | H13 | 2.0931 | 2.6326 | 3.3445 | 1.0964 | 3.0525 | 3.7241 | 1.7866 | 2.3922 | 3.6237 | 4.1692 | 3.6237 | 1.7770 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | H5 | 113.039 | N1 | C2 | H8 | 109.488 | |
| N1 | C2 | H9 | 109.488 | N1 | C3 | H6 | 113.040 | |
| N1 | C3 | H10 | 109.488 | N1 | C3 | H11 | 109.488 | |
| N1 | C4 | H7 | 113.040 | N1 | C4 | H12 | 109.488 | |
| N1 | C4 | H13 | 109.488 | C2 | N1 | C3 | 110.832 | |
| C2 | N1 | C4 | 110.832 | C3 | N1 | C4 | 110.832 | |
| H5 | C2 | H8 | 108.222 | H5 | C2 | H9 | 108.222 | |
| H6 | C3 | H10 | 108.222 | H6 | C3 | H11 | 108.222 | |
| H7 | C4 | H12 | 108.222 | H7 | C4 | H13 | 108.222 | |
| H8 | C2 | H9 | 108.263 | H10 | C3 | H11 | 108.263 | |
| H12 | C4 | H13 | 108.263 |