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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 | -173.585436 |
| Energy at 298.15K | -173.595863 |
| HF Energy | -173.209327 |
| Nuclear repulsion energy | 135.514639 |
| 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 | 3082 | 2975 | 83.18 | |||
| 2 | A1 | 2933 | 2831 | 194.12 | |||
| 3 | A1 | 1538 | 1484 | 23.86 | |||
| 4 | A1 | 1507 | 1454 | 0.03 | |||
| 5 | A1 | 1219 | 1177 | 8.64 | |||
| 6 | A1 | 781 | 753 | 18.40 | |||
| 7 | A1 | 340 | 329 | 15.69 | |||
| 8 | A2 | 3136 | 3027 | 0.00 | |||
| 9 | A2 | 1533 | 1480 | 0.00 | |||
| 10 | A2 | 1067 | 1030 | 0.00 | |||
| 11 | A2 | 218 | 210 | 0.00 | |||
| 12 | E | 3142 | 3033 | 55.33 | |||
| 12 | E | 3142 | 3033 | 55.33 | |||
| 13 | E | 3078 | 2971 | 32.76 | |||
| 13 | E | 3078 | 2971 | 32.76 | |||
| 14 | E | 2924 | 2823 | 60.20 | |||
| 14 | E | 2924 | 2823 | 60.20 | |||
| 15 | E | 1547 | 1494 | 7.09 | |||
| 15 | E | 1547 | 1494 | 7.09 | |||
| 16 | E | 1522 | 1469 | 11.63 | |||
| 16 | E | 1522 | 1469 | 11.63 | |||
| 17 | E | 1475 | 1424 | 0.53 | |||
| 17 | E | 1475 | 1424 | 0.53 | |||
| 18 | E | 1307 | 1262 | 5.50 | |||
| 18 | E | 1307 | 1262 | 5.50 | |||
| 19 | E | 1133 | 1094 | 11.53 | |||
| 19 | E | 1133 | 1094 | 11.53 | |||
| 20 | E | 1049 | 1013 | 21.46 | |||
| 20 | E | 1049 | 1013 | 21.46 | |||
| 21 | E | 413 | 399 | 0.32 | |||
| 21 | E | 413 | 399 | 0.32 | |||
| 22 | E | 247 | 238 | 0.44 | |||
| 22 | E | 247 | 238 | 0.44 |
| A | B | C |
|---|---|---|
| 0.27683 | 0.27683 | 0.15623 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.374 |
| C2 | 0.000 | 1.428 | -0.063 |
| C3 | 1.237 | -0.714 | -0.063 |
| C4 | -1.237 | -0.714 | -0.063 |
| H5 | 0.000 | 1.540 | -1.175 |
| H6 | 1.334 | -0.770 | -1.175 |
| H7 | -1.334 | -0.770 | -1.175 |
| H8 | -0.896 | 1.927 | 0.342 |
| H9 | 0.896 | 1.927 | 0.342 |
| H10 | 2.117 | -0.187 | 0.342 |
| H11 | 1.221 | -1.740 | 0.342 |
| H12 | -1.221 | -1.740 | 0.342 |
| H13 | -2.117 | -0.187 | 0.342 |
| X14 | 0.000 | 0.000 | 1.374 |
| N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | X14 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4934 | 1.4934 | 1.4934 | 2.1842 | 2.1842 | 2.1842 | 2.1257 | 2.1257 | 2.1257 | 2.1257 | 2.1257 | 2.1257 | 1.0000 | C2 | 1.4934 | 2.4734 | 2.4734 | 1.1173 | 2.8012 | 2.8012 | 1.1030 | 1.1030 | 2.6937 | 3.4191 | 3.4191 | 2.6937 | 2.0259 | C3 | 1.4934 | 2.4734 | 2.4734 | 2.8012 | 1.1173 | 2.8012 | 3.4191 | 2.6937 | 1.1030 | 1.1030 | 2.6937 | 3.4191 | 2.0259 | C4 | 1.4934 | 2.4734 | 2.4734 | 2.8012 | 2.8012 | 1.1173 | 2.6937 | 3.4191 | 3.4191 | 2.6937 | 1.1030 | 1.1030 | 2.0259 | H5 | 2.1842 | 1.1173 | 2.8012 | 2.8012 | 2.6677 | 2.6677 | 1.8037 | 1.8037 | 3.1253 | 3.8144 | 3.8144 | 3.1253 | 2.9780 | H6 | 2.1842 | 2.8012 | 1.1173 | 2.8012 | 2.6677 | 2.6677 | 3.8144 | 3.1253 | 1.8037 | 1.8037 | 3.1253 | 3.8144 | 2.9780 | H7 | 2.1842 | 2.8012 | 2.8012 | 1.1173 | 2.6677 | 2.6677 | 3.1253 | 3.8144 | 3.8144 | 3.1253 | 1.8037 | 1.8037 | 2.9780 | H8 | 2.1257 | 1.1030 | 3.4191 | 2.6937 | 1.8037 | 3.8144 | 3.1253 | 1.7926 | 3.6815 | 4.2345 | 3.6815 | 2.4418 | 2.3629 | H9 | 2.1257 | 1.1030 | 2.6937 | 3.4191 | 1.8037 | 3.1253 | 3.8144 | 1.7926 | 2.4418 | 3.6815 | 4.2345 | 3.6815 | 2.3629 | H10 | 2.1257 | 2.6937 | 1.1030 | 3.4191 | 3.1253 | 1.8037 | 3.8144 | 3.6815 | 2.4418 | 1.7926 | 3.6815 | 4.2345 | 2.3629 | H11 | 2.1257 | 3.4191 | 1.1030 | 2.6937 | 3.8144 | 1.8037 | 3.1253 | 4.2345 | 3.6815 | 1.7926 | 2.4418 | 3.6815 | 2.3629 | H12 | 2.1257 | 3.4191 | 2.6937 | 1.1030 | 3.8144 | 3.1253 | 1.8037 | 3.6815 | 4.2345 | 3.6815 | 2.4418 | 1.7926 | 2.3629 | H13 | 2.1257 | 2.6937 | 3.4191 | 1.1030 | 3.1253 | 3.8144 | 1.8037 | 2.4418 | 3.6815 | 4.2345 | 3.6815 | 1.7926 | 2.3629 | X14 | 1.0000 | 2.0259 | 2.0259 | 2.0259 | 2.9780 | 2.9780 | 2.9780 | 2.3629 | 2.3629 | 2.3629 | 2.3629 | 2.3629 | 2.3629 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | H5 | 112.783 | N1 | C2 | H8 | 108.988 | |
| N1 | C2 | H9 | 108.988 | N1 | C3 | H6 | 112.783 | |
| N1 | C3 | H10 | 108.988 | N1 | C3 | H11 | 108.988 | |
| N1 | C4 | H7 | 112.783 | N1 | C4 | H12 | 108.988 | |
| N1 | C4 | H13 | 108.988 | C2 | N1 | C3 | 111.808 | |
| C2 | N1 | C4 | 111.808 | C2 | N1 | X14 | 107.019 | |
| C3 | N1 | C4 | 111.808 | C3 | N1 | X14 | 107.019 | |
| C4 | N1 | X14 | 107.019 | H5 | C2 | H8 | 108.652 | |
| H5 | C2 | H9 | 108.652 | H6 | C3 | H10 | 108.652 | |
| H6 | C3 | H11 | 108.652 | H7 | C4 | H12 | 108.652 | |
| H7 | C4 | H13 | 108.652 | H8 | C2 | H9 | 108.702 | |
| H10 | C3 | H11 | 108.702 | H12 | C4 | H13 | 108.702 |
Electronic state