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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 | -173.789683 |
| Energy at 298.15K | -173.800472 |
| HF Energy | -173.268999 |
| Nuclear repulsion energy | 139.101783 |
| 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 | 3196 | 2952 | 54.35 | |||
| 2 | A1 | 3074 | 2839 | 146.12 | |||
| 3 | A1 | 1598 | 1476 | 19.74 | |||
| 4 | A1 | 1576 | 1456 | 0.02 | |||
| 5 | A1 | 1285 | 1187 | 18.56 | |||
| 6 | A1 | 890 | 823 | 19.98 | |||
| 7 | A1 | 384 | 355 | 10.66 | |||
| 8 | A2 | 3235 | 2988 | 0.00 | |||
| 9 | A2 | 1584 | 1463 | 0.00 | |||
| 10 | A2 | 1123 | 1038 | 0.00 | |||
| 11 | A2 | 259 | 239 | 0.00 | |||
| 12 | E | 3240 | 2993 | 47.75 | |||
| 12 | E | 3240 | 2993 | 47.77 | |||
| 13 | E | 3191 | 2947 | 28.46 | |||
| 13 | E | 3191 | 2947 | 28.46 | |||
| 14 | E | 3061 | 2828 | 35.99 | |||
| 14 | E | 3061 | 2828 | 36.01 | |||
| 15 | E | 1604 | 1482 | 7.35 | |||
| 15 | E | 1604 | 1482 | 7.34 | |||
| 16 | E | 1576 | 1456 | 8.41 | |||
| 16 | E | 1576 | 1456 | 8.43 | |||
| 17 | E | 1533 | 1416 | 1.38 | |||
| 17 | E | 1533 | 1416 | 1.38 | |||
| 18 | E | 1394 | 1288 | 15.96 | |||
| 18 | E | 1394 | 1288 | 15.95 | |||
| 19 | E | 1183 | 1093 | 10.88 | |||
| 19 | E | 1183 | 1093 | 10.89 | |||
| 20 | E | 1125 | 1040 | 17.75 | |||
| 20 | E | 1125 | 1040 | 17.75 | |||
| 21 | E | 447 | 412 | 0.07 | |||
| 21 | E | 446 | 412 | 0.07 | |||
| 22 | E | 287 | 265 | 0.61 | |||
| 22 | E | 287 | 265 | 0.62 |
| A | B | C |
|---|---|---|
| 0.29314 | 0.29314 | 0.16629 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.380 |
| C2 | 0.000 | 1.380 | -0.063 |
| C3 | 1.195 | -0.690 | -0.063 |
| C4 | -1.195 | -0.690 | -0.063 |
| H5 | 0.000 | 1.478 | -1.159 |
| H6 | 1.280 | -0.739 | -1.159 |
| H7 | -1.280 | -0.739 | -1.159 |
| H8 | -0.882 | 1.888 | 0.325 |
| H9 | 0.882 | 1.888 | 0.325 |
| H10 | 2.076 | -0.180 | 0.325 |
| H11 | 1.194 | -1.708 | 0.325 |
| H12 | -1.194 | -1.708 | 0.325 |
| H13 | -2.076 | -0.180 | 0.325 |
| X14 | 0.000 | 0.000 | 1.380 |
| N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | X14 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4487 | 1.4487 | 1.4487 | 2.1334 | 2.1334 | 2.1334 | 2.0847 | 2.0847 | 2.0847 | 2.0847 | 2.0847 | 2.0847 | 1.0000 | C2 | 1.4487 | 2.3894 | 2.3894 | 1.1007 | 2.7068 | 2.7068 | 1.0892 | 1.0892 | 2.6256 | 3.3328 | 3.3328 | 2.6256 | 1.9959 | C3 | 1.4487 | 2.3894 | 2.3894 | 2.7068 | 1.1007 | 2.7068 | 3.3328 | 2.6256 | 1.0892 | 1.0892 | 2.6256 | 3.3328 | 1.9959 | C4 | 1.4487 | 2.3894 | 2.3894 | 2.7068 | 2.7068 | 1.1007 | 2.6256 | 3.3328 | 3.3328 | 2.6256 | 1.0892 | 1.0892 | 1.9959 | H5 | 2.1334 | 1.1007 | 2.7068 | 2.7068 | 2.5593 | 2.5593 | 1.7740 | 1.7740 | 3.0431 | 3.7114 | 3.7114 | 3.0431 | 2.9375 | H6 | 2.1334 | 2.7068 | 1.1007 | 2.7068 | 2.5593 | 2.5593 | 3.7114 | 3.0431 | 1.7740 | 1.7740 | 3.0431 | 3.7114 | 2.9375 | H7 | 2.1334 | 2.7068 | 2.7068 | 1.1007 | 2.5593 | 2.5593 | 3.0431 | 3.7114 | 3.7114 | 3.0431 | 1.7740 | 1.7740 | 2.9375 | H8 | 2.0847 | 1.0892 | 3.3328 | 2.6256 | 1.7740 | 3.7114 | 3.0431 | 1.7637 | 3.6095 | 4.1523 | 3.6095 | 2.3886 | 2.3359 | H9 | 2.0847 | 1.0892 | 2.6256 | 3.3328 | 1.7740 | 3.0431 | 3.7114 | 1.7637 | 2.3886 | 3.6095 | 4.1523 | 3.6095 | 2.3359 | H10 | 2.0847 | 2.6256 | 1.0892 | 3.3328 | 3.0431 | 1.7740 | 3.7114 | 3.6095 | 2.3886 | 1.7637 | 3.6095 | 4.1523 | 2.3359 | H11 | 2.0847 | 3.3328 | 1.0892 | 2.6256 | 3.7114 | 1.7740 | 3.0431 | 4.1523 | 3.6095 | 1.7637 | 2.3886 | 3.6095 | 2.3359 | H12 | 2.0847 | 3.3328 | 2.6256 | 1.0892 | 3.7114 | 3.0431 | 1.7740 | 3.6095 | 4.1523 | 3.6095 | 2.3886 | 1.7637 | 2.3359 | H13 | 2.0847 | 2.6256 | 3.3328 | 1.0892 | 3.0431 | 3.7114 | 1.7740 | 2.3886 | 3.6095 | 4.1523 | 3.6095 | 1.7637 | 2.3359 | X14 | 1.0000 | 1.9959 | 1.9959 | 1.9959 | 2.9375 | 2.9375 | 2.9375 | 2.3359 | 2.3359 | 2.3359 | 2.3359 | 2.3359 | 2.3359 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | H5 | 112.898 | N1 | C2 | H8 | 109.640 | |
| N1 | C2 | H9 | 109.640 | N1 | C3 | H6 | 112.898 | |
| N1 | C3 | H10 | 109.640 | N1 | C3 | H11 | 109.640 | |
| N1 | C4 | H7 | 112.898 | N1 | C4 | H12 | 109.640 | |
| N1 | C4 | H13 | 109.640 | C2 | N1 | C3 | 111.105 | |
| C2 | N1 | C4 | 111.105 | C2 | N1 | X14 | 107.783 | |
| C3 | N1 | C4 | 111.105 | C3 | N1 | X14 | 107.783 | |
| C4 | N1 | X14 | 107.783 | H5 | C2 | H8 | 108.209 | |
| H5 | C2 | H9 | 108.209 | H6 | C3 | H10 | 108.209 | |
| H6 | C3 | H11 | 108.209 | H7 | C4 | H12 | 108.209 | |
| H7 | C4 | H13 | 108.209 | H8 | C2 | H9 | 108.118 | |
| H10 | C3 | H11 | 108.118 | H12 | C4 | H13 | 108.118 |