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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -188.765304 |
| Energy at 298.15K | |
| HF Energy | -188.099836 |
| Nuclear repulsion energy | 117.646228 |
| 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 | 3718 | 3718 | 0.60 | |||
| 2 | A | 3619 | 3619 | 1.24 | |||
| 3 | A | 3255 | 3255 | 0.08 | |||
| 4 | A | 1831 | 1831 | 0.02 | |||
| 5 | A | 1702 | 1702 | 27.57 | |||
| 6 | A | 1380 | 1380 | 0.67 | |||
| 7 | A | 1325 | 1325 | 0.10 | |||
| 8 | A | 1073 | 1073 | 1.50 | |||
| 9 | A | 966 | 966 | 58.84 | |||
| 10 | A | 873 | 873 | 137.57 | |||
| 11 | A | 564 | 564 | 0.73 | |||
| 12 | A | 318 | 318 | 0.08 | |||
| 13 | A | 250 | 250 | 18.66 | |||
| 14 | B | 3718 | 3718 | 1.35 | |||
| 15 | B | 3617 | 3617 | 0.10 | |||
| 16 | B | 3256 | 3256 | 47.87 | |||
| 17 | B | 1712 | 1712 | 49.06 | |||
| 18 | B | 1440 | 1440 | 9.11 | |||
| 19 | B | 1217 | 1217 | 66.88 | |||
| 20 | B | 1164 | 1164 | 0.12 | |||
| 21 | B | 837 | 837 | 337.45 | |||
| 22 | B | 775 | 775 | 96.76 | |||
| 23 | B | 341 | 341 | 31.89 | |||
| 24 | B | 248 | 248 | 99.96 |
| A | B | C |
|---|---|---|
| 1.43447 | 0.13273 | 0.12341 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.316 | 0.589 | 0.029 |
| C2 | -0.316 | -0.589 | 0.029 |
| N3 | -0.316 | 1.852 | -0.108 |
| N4 | 0.316 | -1.852 | -0.108 |
| H5 | 1.397 | 0.632 | 0.026 |
| H6 | -1.397 | -0.632 | 0.026 |
| H7 | -1.320 | 1.766 | -0.052 |
| H8 | 1.320 | -1.766 | -0.052 |
| H9 | -0.014 | 2.494 | 0.610 |
| H10 | 0.014 | -2.494 | 0.610 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3360 | 1.4185 | 2.4441 | 1.0826 | 2.1034 | 2.0169 | 2.5612 | 2.0194 | 3.1517 | C2 | 1.3360 | 2.4441 | 1.4185 | 2.1034 | 1.0826 | 2.5612 | 2.0169 | 3.1517 | 2.0194 | N3 | 1.4185 | 2.4441 | 3.7567 | 2.1072 | 2.7122 | 1.0097 | 3.9706 | 1.0099 | 4.4171 | N4 | 2.4441 | 1.4185 | 3.7567 | 2.7122 | 2.1072 | 3.9706 | 1.0097 | 4.4171 | 1.0099 | H5 | 1.0826 | 2.1034 | 2.1072 | 2.7122 | 3.0672 | 2.9456 | 2.4003 | 2.4087 | 3.4679 | H6 | 2.1034 | 1.0826 | 2.7122 | 2.1072 | 3.0672 | 2.4003 | 2.9456 | 3.4679 | 2.4087 | H7 | 2.0169 | 2.5612 | 1.0097 | 3.9706 | 2.9456 | 2.4003 | 4.4096 | 1.6352 | 4.5130 | H8 | 2.5612 | 2.0169 | 3.9706 | 1.0097 | 2.4003 | 2.9456 | 4.4096 | 4.5130 | 1.6352 | H9 | 2.0194 | 3.1517 | 1.0099 | 4.4171 | 2.4087 | 3.4679 | 1.6352 | 4.5130 | 4.9884 | H10 | 3.1517 | 2.0194 | 4.4171 | 1.0099 | 3.4679 | 2.4087 | 4.5130 | 1.6352 | 4.9884 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.055 | C1 | C2 | H6 | 120.484 | |
| C1 | N3 | H7 | 111.210 | C1 | N3 | H9 | 111.416 | |
| C2 | C1 | N3 | 125.055 | C2 | C1 | H5 | 120.484 | |
| C2 | N4 | H8 | 111.210 | C2 | N4 | H10 | 111.416 | |
| N3 | C1 | H5 | 114.141 | N4 | C2 | H6 | 114.141 | |
| H7 | N3 | H9 | 108.131 | H8 | N4 | H10 | 108.131 |