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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 |
|---|
| hartrees | |
|---|---|
| Energy at 0K | |
| Energy at 298.15K | 0.022043 |
| HF Energy | 0.022043 |
| Nuclear repulsion energy | 82.317028 |
| 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 | 2836 | 3013 | 52.62 | |||
| 2 | A | 2813 | 2988 | 12.54 | |||
| 3 | A | 2737 | 2908 | 0.23 | |||
| 4 | A | 1764 | 1874 | 4.64 | |||
| 5 | A | 1625 | 1726 | 15.90 | |||
| 6 | A | 1322 | 1405 | 0.26 | |||
| 7 | A | 1297 | 1378 | 0.81 | |||
| 8 | A | 1106 | 1175 | 0.69 | |||
| 9 | A | 925 | 983 | 103.38 | |||
| 10 | A | 889 | 945 | 281.05 | |||
| 11 | A | 535 | 569 | 0.89 | |||
| 12 | A | 264 | 280 | 0.06 | |||
| 13 | A | 221 | 235 | 6.37 | |||
| 14 | B | 2833 | 3010 | 123.93 | |||
| 15 | B | 2814 | 2989 | 192.01 | |||
| 16 | B | 2752 | 2924 | 104.09 | |||
| 17 | B | 1622 | 1723 | 54.51 | |||
| 18 | B | 1354 | 1439 | 4.67 | |||
| 19 | B | 1342 | 1425 | 98.19 | |||
| 20 | B | 1161 | 1233 | 1.09 | |||
| 21 | B | 841 | 894 | 68.79 | |||
| 22 | B | 774 | 822 | 749.83 | |||
| 23 | B | 312 | 332 | 1.06 | |||
| 24 | B | 252 | 268 | 141.97 |
| A | B | C |
|---|---|---|
| 1.39258 | 0.13195 | 0.12189 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.330 | 0.590 | 0.034 |
| C2 | -0.330 | -0.590 | 0.034 |
| N3 | -0.330 | 1.850 | -0.108 |
| N4 | 0.330 | -1.850 | -0.108 |
| H5 | 1.421 | 0.654 | 0.023 |
| H6 | -1.421 | -0.654 | 0.023 |
| H7 | -1.327 | 1.813 | 0.065 |
| H8 | 1.327 | -1.813 | 0.065 |
| H9 | 0.086 | 2.575 | 0.464 |
| H10 | -0.086 | -2.575 | 0.464 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3517 | 1.4291 | 2.4435 | 1.0927 | 2.1473 | 2.0602 | 2.6021 | 2.0462 | 3.2212 | C2 | 1.3517 | 2.4435 | 1.4291 | 2.1473 | 1.0927 | 2.6021 | 2.0602 | 3.2212 | 2.0462 | N3 | 1.4291 | 2.4435 | 3.7574 | 2.1242 | 2.7335 | 1.0128 | 4.0241 | 1.0132 | 4.4684 | N4 | 2.4435 | 1.4291 | 3.7574 | 2.7335 | 2.1242 | 4.0241 | 1.0128 | 4.4684 | 1.0132 | H5 | 1.0927 | 2.1473 | 2.1242 | 2.7335 | 3.1277 | 2.9830 | 2.4690 | 2.3813 | 3.5902 | H6 | 2.1473 | 1.0927 | 2.7335 | 2.1242 | 3.1277 | 2.4690 | 2.9830 | 3.5902 | 2.3813 | H7 | 2.0602 | 2.6021 | 1.0128 | 4.0241 | 2.9830 | 2.4690 | 4.4944 | 1.6541 | 4.5784 | H8 | 2.6021 | 2.0602 | 4.0241 | 1.0128 | 2.4690 | 2.9830 | 4.4944 | 4.5784 | 1.6541 | H9 | 2.0462 | 3.2212 | 1.0132 | 4.4684 | 2.3813 | 3.5902 | 1.6541 | 4.5784 | 5.1536 | H10 | 3.2212 | 2.0462 | 4.4684 | 1.0132 | 3.5902 | 2.3813 | 4.5784 | 1.6541 | 5.1536 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 122.944 | C1 | C2 | H6 | 122.560 | |
| C1 | N3 | H7 | 113.972 | C1 | N3 | H9 | 112.706 | |
| C2 | C1 | N3 | 122.944 | C2 | C1 | H5 | 122.560 | |
| C2 | N4 | H8 | 113.972 | C2 | N4 | H10 | 112.706 | |
| N3 | C1 | H5 | 114.115 | N4 | C2 | H6 | 114.115 | |
| H7 | N3 | H9 | 109.458 | H8 | N4 | H10 | 109.458 |