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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 | -173.969523 |
| Energy at 298.15K | -173.980266 |
| HF Energy | -173.302252 |
| Nuclear repulsion energy | 139.012527 |
| 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 | 3125 | 2960 | 54.09 | |||
| 2 | A1 | 2982 | 2825 | 166.13 | |||
| 3 | A1 | 1545 | 1463 | 32.35 | |||
| 4 | A1 | 1520 | 1440 | 1.24 | |||
| 5 | A1 | 1235 | 1170 | 21.03 | |||
| 6 | A1 | 868 | 822 | 24.93 | |||
| 7 | A1 | 391 | 371 | 9.13 | |||
| 8 | A2 | 3175 | 3007 | 0.00 | |||
| 9 | A2 | 1526 | 1445 | 0.00 | |||
| 10 | A2 | 1085 | 1028 | 0.00 | |||
| 11 | A2 | 244 | 231 | 0.00 | |||
| 12 | E | 3178 | 3010 | 39.08 | |||
| 12 | E | 3178 | 3010 | 39.08 | |||
| 13 | E | 3123 | 2958 | 26.13 | |||
| 13 | E | 3123 | 2958 | 26.13 | |||
| 14 | E | 2973 | 2816 | 43.06 | |||
| 14 | E | 2973 | 2816 | 43.06 | |||
| 15 | E | 1549 | 1467 | 11.28 | |||
| 15 | E | 1549 | 1467 | 11.28 | |||
| 16 | E | 1521 | 1441 | 8.87 | |||
| 16 | E | 1521 | 1441 | 8.87 | |||
| 17 | E | 1480 | 1402 | 0.02 | |||
| 17 | E | 1480 | 1402 | 0.02 | |||
| 18 | E | 1334 | 1264 | 11.99 | |||
| 18 | E | 1334 | 1264 | 11.99 | |||
| 19 | E | 1145 | 1084 | 8.09 | |||
| 19 | E | 1145 | 1084 | 8.09 | |||
| 20 | E | 1090 | 1033 | 18.17 | |||
| 20 | E | 1090 | 1033 | 18.17 | |||
| 21 | E | 435 | 412 | 0.02 | |||
| 21 | E | 435 | 412 | 0.02 | |||
| 22 | E | 293 | 277 | 0.71 | |||
| 22 | E | 293 | 277 | 0.71 |
| A | B | C |
|---|---|---|
| 0.29323 | 0.29323 | 0.16727 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.403 |
| C2 | 0.000 | 1.375 | -0.066 |
| C3 | 1.191 | -0.687 | -0.066 |
| C4 | -1.191 | -0.687 | -0.066 |
| H5 | 0.000 | 1.448 | -1.169 |
| H6 | 1.254 | -0.724 | -1.169 |
| H7 | -1.254 | -0.724 | -1.169 |
| H8 | -0.885 | 1.893 | 0.312 |
| H9 | 0.885 | 1.893 | 0.312 |
| H10 | 2.081 | -0.180 | 0.312 |
| H11 | 1.197 | -1.712 | 0.312 |
| H12 | -1.197 | -1.712 | 0.312 |
| H13 | -2.081 | -0.180 | 0.312 |
| X14 | 0.000 | 0.000 | 1.403 |
| N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | X14 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4525 | 1.4525 | 1.4525 | 2.1367 | 2.1367 | 2.1367 | 2.0910 | 2.0910 | 2.0910 | 2.0910 | 2.0910 | 2.0910 | 1.0000 | C2 | 1.4525 | 2.3815 | 2.3815 | 1.1057 | 2.6821 | 2.6821 | 1.0920 | 1.0920 | 2.6254 | 3.3325 | 3.3325 | 2.6254 | 2.0116 | C3 | 1.4525 | 2.3815 | 2.3815 | 2.6821 | 1.1057 | 2.6821 | 3.3325 | 2.6254 | 1.0920 | 1.0920 | 2.6254 | 3.3325 | 2.0116 | C4 | 1.4525 | 2.3815 | 2.3815 | 2.6821 | 2.6821 | 1.1057 | 2.6254 | 3.3325 | 3.3325 | 2.6254 | 1.0920 | 1.0920 | 2.0116 | H5 | 2.1367 | 1.1057 | 2.6821 | 2.6821 | 2.5073 | 2.5073 | 1.7810 | 1.7810 | 3.0287 | 3.6890 | 3.6890 | 3.0287 | 2.9510 | H6 | 2.1367 | 2.6821 | 1.1057 | 2.6821 | 2.5073 | 2.5073 | 3.6890 | 3.0287 | 1.7810 | 1.7810 | 3.0287 | 3.6890 | 2.9510 | H7 | 2.1367 | 2.6821 | 2.6821 | 1.1057 | 2.5073 | 2.5073 | 3.0287 | 3.6890 | 3.6890 | 3.0287 | 1.7810 | 1.7810 | 2.9510 | H8 | 2.0910 | 1.0920 | 3.3325 | 2.6254 | 1.7810 | 3.6890 | 3.0287 | 1.7690 | 3.6183 | 4.1625 | 3.6183 | 2.3935 | 2.3569 | H9 | 2.0910 | 1.0920 | 2.6254 | 3.3325 | 1.7810 | 3.0287 | 3.6890 | 1.7690 | 2.3935 | 3.6183 | 4.1625 | 3.6183 | 2.3569 | H10 | 2.0910 | 2.6254 | 1.0920 | 3.3325 | 3.0287 | 1.7810 | 3.6890 | 3.6183 | 2.3935 | 1.7690 | 3.6183 | 4.1625 | 2.3569 | H11 | 2.0910 | 3.3325 | 1.0920 | 2.6254 | 3.6890 | 1.7810 | 3.0287 | 4.1625 | 3.6183 | 1.7690 | 2.3935 | 3.6183 | 2.3569 | H12 | 2.0910 | 3.3325 | 2.6254 | 1.0920 | 3.6890 | 3.0287 | 1.7810 | 3.6183 | 4.1625 | 3.6183 | 2.3935 | 1.7690 | 2.3569 | H13 | 2.0910 | 2.6254 | 3.3325 | 1.0920 | 3.0287 | 3.6890 | 1.7810 | 2.3935 | 3.6183 | 4.1625 | 3.6183 | 1.7690 | 2.3569 | X14 | 1.0000 | 2.0116 | 2.0116 | 2.0116 | 2.9510 | 2.9510 | 2.9510 | 2.3569 | 2.3569 | 2.3569 | 2.3569 | 2.3569 | 2.3569 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | H5 | 112.578 | N1 | C2 | H8 | 109.714 | |
| N1 | C2 | H9 | 109.714 | N1 | C3 | H6 | 112.578 | |
| N1 | C3 | H10 | 109.714 | N1 | C3 | H11 | 109.714 | |
| N1 | C4 | H7 | 112.578 | N1 | C4 | H12 | 109.714 | |
| N1 | C4 | H13 | 109.714 | C2 | N1 | C3 | 110.125 | |
| C2 | N1 | C4 | 110.125 | C2 | N1 | X14 | 108.809 | |
| C3 | N1 | C4 | 110.125 | C3 | N1 | X14 | 108.809 | |
| C4 | N1 | X14 | 108.809 | H5 | C2 | H8 | 108.268 | |
| H5 | C2 | H9 | 108.268 | H6 | C3 | H10 | 108.268 | |
| H6 | C3 | H11 | 108.268 | H7 | C4 | H12 | 108.268 | |
| H7 | C4 | H13 | 108.268 | H8 | C2 | H9 | 108.186 | |
| H10 | C3 | H11 | 108.186 | H12 | C4 | H13 | 108.186 |
Electronic state