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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 | -188.837427 |
| Energy at 298.15K | |
| HF Energy | -188.172873 |
| Nuclear repulsion energy | 118.498022 |
| 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 | 3769 | 3769 | 3.53 | |||
| 2 | A | 3676 | 3676 | 2.15 | |||
| 3 | A | 3271 | 3271 | 0.02 | |||
| 4 | A | 1857 | 1857 | 0.38 | |||
| 5 | A | 1716 | 1716 | 22.40 | |||
| 6 | A | 1401 | 1401 | 0.57 | |||
| 7 | A | 1338 | 1338 | 0.01 | |||
| 8 | A | 1081 | 1081 | 0.02 | |||
| 9 | A | 1004 | 1004 | 69.72 | |||
| 10 | A | 846 | 846 | 134.40 | |||
| 11 | A | 574 | 574 | 1.58 | |||
| 12 | A | 328 | 328 | 3.32 | |||
| 13 | A | 250 | 250 | 14.86 | |||
| 14 | B | 3768 | 3768 | 12.03 | |||
| 15 | B | 3674 | 3674 | 8.50 | |||
| 16 | B | 3272 | 3272 | 39.91 | |||
| 17 | B | 1724 | 1724 | 52.42 | |||
| 18 | B | 1456 | 1456 | 9.42 | |||
| 19 | B | 1219 | 1219 | 113.04 | |||
| 20 | B | 1177 | 1177 | 0.47 | |||
| 21 | B | 891 | 891 | 89.33 | |||
| 22 | B | 782 | 782 | 291.99 | |||
| 23 | B | 344 | 344 | 26.31 | |||
| 24 | B | 246 | 246 | 108.94 |
| A | B | C |
|---|---|---|
| 1.47154 | 0.13434 | 0.12490 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.311 | 0.583 | 0.023 |
| C2 | -0.311 | -0.583 | 0.023 |
| N3 | -0.311 | 1.840 | -0.100 |
| N4 | 0.311 | -1.840 | -0.100 |
| H5 | 1.387 | 0.621 | 0.024 |
| H6 | -1.387 | -0.621 | 0.024 |
| H7 | -1.309 | 1.776 | -0.055 |
| H8 | 1.309 | -1.776 | -0.055 |
| H9 | 0.005 | 2.489 | 0.593 |
| H10 | -0.005 | -2.489 | 0.593 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3219 | 1.4080 | 2.4262 | 1.0768 | 2.0823 | 2.0134 | 2.5625 | 2.0125 | 3.1402 | C2 | 1.3219 | 2.4262 | 1.4080 | 2.0823 | 1.0768 | 2.5625 | 2.0134 | 3.1402 | 2.0125 | N3 | 1.4080 | 2.4262 | 3.7322 | 2.0943 | 2.6891 | 1.0006 | 3.9626 | 1.0006 | 4.3945 | N4 | 2.4262 | 1.4080 | 3.7322 | 2.6891 | 2.0943 | 3.9626 | 1.0006 | 4.3945 | 1.0006 | H5 | 1.0768 | 2.0823 | 2.0943 | 2.6891 | 3.0403 | 2.9341 | 2.3999 | 2.3922 | 3.4546 | H6 | 2.0823 | 1.0768 | 2.6891 | 2.0943 | 3.0403 | 2.3999 | 2.9341 | 3.4546 | 2.3922 | H7 | 2.0134 | 2.5625 | 1.0006 | 3.9626 | 2.9341 | 2.3999 | 4.4124 | 1.6289 | 4.5065 | H8 | 2.5625 | 2.0134 | 3.9626 | 1.0006 | 2.3999 | 2.9341 | 4.4124 | 4.5065 | 1.6289 | H9 | 2.0125 | 3.1402 | 1.0006 | 4.3945 | 2.3922 | 3.4546 | 1.6289 | 4.5065 | 4.9775 | H10 | 3.1402 | 2.0125 | 4.3945 | 1.0006 | 3.4546 | 2.3922 | 4.5065 | 1.6289 | 4.9775 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.401 | C1 | C2 | H6 | 120.129 | |
| C1 | N3 | H7 | 112.320 | C1 | N3 | H9 | 112.245 | |
| C2 | C1 | N3 | 125.401 | C2 | C1 | H5 | 120.129 | |
| C2 | N4 | H8 | 112.320 | C2 | N4 | H10 | 112.245 | |
| N3 | C1 | H5 | 114.220 | N4 | C2 | H6 | 114.220 | |
| H7 | N3 | H9 | 108.969 | H8 | N4 | H10 | 108.969 |