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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 | -188.919995 |
| Energy at 298.15K | |
| HF Energy | -188.163653 |
| Nuclear repulsion energy | 117.720261 |
| 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 | 3643 | 3459 | 3.22 | |||
| 2 | A | 3537 | 3358 | 1.27 | |||
| 3 | A | 3193 | 3031 | 0.04 | |||
| 4 | A | 1751 | 1663 | 0.05 | |||
| 5 | A | 1640 | 1557 | 21.29 | |||
| 6 | A | 1336 | 1269 | 0.70 | |||
| 7 | A | 1292 | 1227 | 0.03 | |||
| 8 | A | 1046 | 993 | 0.99 | |||
| 9 | A | 942 | 894 | 73.96 | |||
| 10 | A | 829 | 787 | 111.19 | |||
| 11 | A | 553 | 525 | 1.12 | |||
| 12 | A | 323 | 307 | 1.48 | |||
| 13 | A | 248 | 236 | 15.73 | |||
| 14 | B | 3642 | 3458 | 8.61 | |||
| 15 | B | 3535 | 3357 | 4.69 | |||
| 16 | B | 3194 | 3033 | 38.19 | |||
| 17 | B | 1649 | 1565 | 44.87 | |||
| 18 | B | 1394 | 1323 | 10.34 | |||
| 19 | B | 1193 | 1133 | 84.69 | |||
| 20 | B | 1131 | 1074 | 0.75 | |||
| 21 | B | 818 | 777 | 182.44 | |||
| 22 | B | 760 | 721 | 211.04 | |||
| 23 | B | 342 | 325 | 37.79 | |||
| 24 | B | 249 | 237 | 89.29 |
| A | B | C |
|---|---|---|
| 1.43456 | 0.13301 | 0.12365 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.315 | 0.591 | 0.034 |
| C2 | -0.315 | -0.591 | 0.034 |
| N3 | -0.315 | 1.848 | -0.112 |
| N4 | 0.315 | -1.848 | -0.112 |
| H5 | 1.398 | 0.627 | 0.036 |
| H6 | -1.398 | -0.627 | 0.036 |
| H7 | -1.321 | 1.764 | -0.052 |
| H8 | 1.321 | -1.764 | -0.052 |
| H9 | -0.009 | 2.502 | 0.595 |
| H10 | 0.009 | -2.502 | 0.595 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3386 | 1.4140 | 2.4432 | 1.0838 | 2.1013 | 2.0150 | 2.5622 | 2.0184 | 3.1581 | C2 | 1.3386 | 2.4432 | 1.4140 | 2.1013 | 1.0838 | 2.5622 | 2.0150 | 3.1581 | 2.0184 | N3 | 1.4140 | 2.4432 | 3.7496 | 2.1091 | 2.7054 | 1.0112 | 3.9659 | 1.0108 | 4.4194 | N4 | 2.4432 | 1.4140 | 3.7496 | 2.7054 | 2.1091 | 3.9659 | 1.0112 | 4.4194 | 1.0108 | H5 | 1.0838 | 2.1013 | 2.1091 | 2.7054 | 3.0641 | 2.9486 | 2.3937 | 2.4109 | 3.4686 | H6 | 2.1013 | 1.0838 | 2.7054 | 2.1091 | 3.0641 | 2.3937 | 2.9486 | 3.4686 | 2.4109 | H7 | 2.0150 | 2.5622 | 1.0112 | 3.9659 | 2.9486 | 2.3937 | 4.4078 | 1.6381 | 4.5156 | H8 | 2.5622 | 2.0150 | 3.9659 | 1.0112 | 2.3937 | 2.9486 | 4.4078 | 4.5156 | 1.6381 | H9 | 2.0184 | 3.1581 | 1.0108 | 4.4194 | 2.4109 | 3.4686 | 1.6381 | 4.5156 | 5.0044 | H10 | 3.1581 | 2.0184 | 4.4194 | 1.0108 | 3.4686 | 2.4109 | 4.5156 | 1.6381 | 5.0044 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.120 | C1 | C2 | H6 | 119.963 | |
| C1 | N3 | H7 | 111.289 | C1 | N3 | H9 | 111.615 | |
| C2 | C1 | N3 | 125.120 | C2 | C1 | H5 | 119.963 | |
| C2 | N4 | H8 | 111.289 | C2 | N4 | H10 | 111.615 | |
| N3 | C1 | H5 | 114.565 | N4 | C2 | H6 | 114.565 | |
| H7 | N3 | H9 | 108.218 | H8 | N4 | H10 | 108.218 |