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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -188.613631 |
| Energy at 298.15K | |
| HF Energy | -188.081513 |
| Nuclear repulsion energy | 117.819333 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3717 | 3441 | 1.11 | |||
| 2 | A | 3621 | 3352 | 2.69 | |||
| 3 | A | 3270 | 3027 | 0.08 | |||
| 4 | A | 1873 | 1734 | 0.00 | |||
| 5 | A | 1748 | 1619 | 32.14 | |||
| 6 | A | 1411 | 1306 | 0.74 | |||
| 7 | A | 1350 | 1249 | 0.04 | |||
| 8 | A | 1097 | 1015 | 1.77 | |||
| 9 | A | 1000 | 926 | 64.94 | |||
| 10 | A | 901 | 834 | 156.81 | |||
| 11 | A | 576 | 534 | 0.98 | |||
| 12 | A | 326 | 301 | 0.15 | |||
| 13 | A | 257 | 238 | 20.93 | |||
| 14 | B | 3716 | 3440 | 2.95 | |||
| 15 | B | 3618 | 3350 | 0.56 | |||
| 16 | B | 3269 | 3026 | 47.58 | |||
| 17 | B | 1758 | 1628 | 57.49 | |||
| 18 | B | 1470 | 1361 | 6.85 | |||
| 19 | B | 1234 | 1142 | 75.12 | |||
| 20 | B | 1190 | 1102 | 0.40 | |||
| 21 | B | 885 | 819 | 263.65 | |||
| 22 | B | 812 | 752 | 205.78 | |||
| 23 | B | 347 | 321 | 32.67 | |||
| 24 | B | 248 | 230 | 117.89 |
| A | B | C |
|---|---|---|
| 1.44504 | 0.13306 | 0.12376 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.313 | 0.586 | 0.024 |
| C2 | -0.313 | -0.586 | 0.024 |
| N3 | -0.313 | 1.849 | -0.103 |
| N4 | 0.313 | -1.849 | -0.103 |
| H5 | 1.396 | 0.632 | 0.023 |
| H6 | -1.396 | -0.632 | 0.023 |
| H7 | -1.320 | 1.773 | -0.067 |
| H8 | 1.320 | -1.773 | -0.067 |
| H9 | -0.016 | 2.490 | 0.620 |
| H10 | 0.016 | -2.490 | 0.620 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3291 | 1.4155 | 2.4390 | 1.0842 | 2.0991 | 2.0203 | 2.5665 | 2.0214 | 3.1471 | C2 | 1.3291 | 2.4390 | 1.4155 | 2.0991 | 1.0842 | 2.5665 | 2.0203 | 3.1471 | 2.0214 | N3 | 1.4155 | 2.4390 | 3.7514 | 2.1020 | 2.7109 | 1.0103 | 3.9733 | 1.0105 | 4.4113 | N4 | 2.4390 | 1.4155 | 3.7514 | 2.7109 | 2.1020 | 3.9733 | 1.0103 | 4.4113 | 1.0105 | H5 | 1.0842 | 2.0991 | 2.1020 | 2.7109 | 3.0654 | 2.9469 | 2.4081 | 2.4085 | 3.4652 | H6 | 2.0991 | 1.0842 | 2.7109 | 2.1020 | 3.0654 | 2.4081 | 2.9469 | 3.4652 | 2.4085 | H7 | 2.0203 | 2.5665 | 1.0103 | 3.9733 | 2.9469 | 2.4081 | 4.4201 | 1.6384 | 4.5194 | H8 | 2.5665 | 2.0203 | 3.9733 | 1.0103 | 2.4081 | 2.9469 | 4.4201 | 4.5194 | 1.6384 | H9 | 2.0214 | 3.1471 | 1.0105 | 4.4113 | 2.4085 | 3.4652 | 1.6384 | 4.5194 | 4.9796 | H10 | 3.1471 | 2.0214 | 4.4113 | 1.0105 | 3.4652 | 2.4085 | 4.5194 | 1.6384 | 4.9796 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.381 | C1 | C2 | H6 | 120.531 | |
| C1 | N3 | H7 | 111.693 | C1 | N3 | H9 | 111.777 | |
| C2 | C1 | N3 | 125.381 | C2 | C1 | H5 | 120.531 | |
| C2 | N4 | H8 | 111.693 | C2 | N4 | H10 | 111.777 | |
| N3 | C1 | H5 | 113.811 | N4 | C2 | H6 | 113.811 | |
| H7 | N3 | H9 | 108.336 | H8 | N4 | H10 | 108.336 |