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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 | -188.980567 |
| Energy at 298.15K | |
| HF Energy | -188.164303 |
| Nuclear repulsion energy | 118.153273 |
| 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 | 3661 | 3476 | 3.51 | |||
| 2 | A | 3559 | 3379 | 1.48 | |||
| 3 | A | 3214 | 3052 | 0.04 | |||
| 4 | A | 1769 | 1680 | 0.10 | |||
| 5 | A | 1650 | 1566 | 20.98 | |||
| 6 | A | 1344 | 1276 | 0.69 | |||
| 7 | A | 1299 | 1233 | 0.03 | |||
| 8 | A | 1048 | 995 | 0.28 | |||
| 9 | A | 960 | 912 | 70.21 | |||
| 10 | A | 818 | 777 | 122.60 | |||
| 11 | A | 557 | 528 | 1.49 | |||
| 12 | A | 327 | 310 | 2.05 | |||
| 13 | A | 251 | 238 | 15.50 | |||
| 14 | B | 3661 | 3476 | 9.83 | |||
| 15 | B | 3557 | 3377 | 5.48 | |||
| 16 | B | 3214 | 3052 | 38.50 | |||
| 17 | B | 1657 | 1573 | 47.08 | |||
| 18 | B | 1402 | 1331 | 10.39 | |||
| 19 | B | 1204 | 1143 | 92.80 | |||
| 20 | B | 1134 | 1077 | 1.10 | |||
| 21 | B | 841 | 798 | 96.80 | |||
| 22 | B | 755 | 717 | 291.53 | |||
| 23 | B | 345 | 327 | 38.00 | |||
| 24 | B | 248 | 236 | 94.48 |
| A | B | C |
|---|---|---|
| 1.45181 | 0.13388 | 0.12447 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.313 | 0.589 | 0.032 |
| C2 | -0.313 | -0.589 | 0.032 |
| N3 | -0.313 | 1.842 | -0.109 |
| N4 | 0.313 | -1.842 | -0.109 |
| H5 | 1.390 | 0.623 | 0.036 |
| H6 | -1.390 | -0.623 | 0.036 |
| H7 | -1.317 | 1.765 | -0.057 |
| H8 | 1.317 | -1.765 | -0.057 |
| H9 | -0.003 | 2.499 | 0.590 |
| H10 | 0.003 | -2.499 | 0.590 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3330 | 1.4077 | 2.4344 | 1.0783 | 2.0902 | 2.0116 | 2.5601 | 2.0150 | 3.1528 | C2 | 1.3330 | 2.4344 | 1.4077 | 2.0902 | 1.0783 | 2.5601 | 2.0116 | 3.1528 | 2.0150 | N3 | 1.4077 | 2.4344 | 3.7362 | 2.0993 | 2.6941 | 1.0084 | 3.9578 | 1.0084 | 4.4079 | N4 | 2.4344 | 1.4077 | 3.7362 | 2.6941 | 2.0993 | 3.9578 | 1.0084 | 4.4079 | 1.0084 | H5 | 1.0783 | 2.0902 | 2.0993 | 2.6941 | 3.0474 | 2.9396 | 2.3908 | 2.4014 | 3.4611 | H6 | 2.0902 | 1.0783 | 2.6941 | 2.0993 | 3.0474 | 2.3908 | 2.9396 | 3.4611 | 2.4014 | H7 | 2.0116 | 2.5601 | 1.0084 | 3.9578 | 2.9396 | 2.3908 | 4.4037 | 1.6384 | 4.5099 | H8 | 2.5601 | 2.0116 | 3.9578 | 1.0084 | 2.3908 | 2.9396 | 4.4037 | 4.5099 | 1.6384 | H9 | 2.0150 | 3.1528 | 1.0084 | 4.4079 | 2.4014 | 3.4611 | 1.6384 | 4.5099 | 4.9978 | H10 | 3.1528 | 2.0150 | 4.4079 | 1.0084 | 3.4611 | 2.4014 | 4.5099 | 1.6384 | 4.9978 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.292 | C1 | C2 | H6 | 119.814 | |
| C1 | N3 | H7 | 111.666 | C1 | N3 | H9 | 111.965 | |
| C2 | C1 | N3 | 125.292 | C2 | C1 | H5 | 119.814 | |
| C2 | N4 | H8 | 111.666 | C2 | N4 | H10 | 111.965 | |
| N3 | C1 | H5 | 114.578 | N4 | C2 | H6 | 114.578 | |
| H7 | N3 | H9 | 108.666 | H8 | N4 | H10 | 108.666 |