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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 | -188.982360 |
| Energy at 298.15K | |
| HF Energy | -188.163057 |
| Nuclear repulsion energy | 117.326058 |
| 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 | 3597 | 3412 | ||||
| 2 | A | 3503 | 3323 | ||||
| 3 | A | 3156 | 2994 | ||||
| 4 | A | 1747 | 1658 | ||||
| 5 | A | 1644 | 1559 | ||||
| 6 | A | 1331 | 1263 | ||||
| 7 | A | 1287 | 1221 | ||||
| 8 | A | 1040 | 986 | ||||
| 9 | A | 932 | 884 | ||||
| 10 | A | 846 | 802 | ||||
| 11 | A | 546 | 518 | ||||
| 12 | A | 310 | 294 | ||||
| 13 | A | 243 | 230 | ||||
| 14 | B | 3597 | 3412 | ||||
| 15 | B | 3502 | 3322 | ||||
| 16 | B | 3157 | 2995 | ||||
| 17 | B | 1652 | 1567 | ||||
| 18 | B | 1392 | 1320 | ||||
| 19 | B | 1175 | 1114 | ||||
| 20 | B | 1131 | 1073 | ||||
| 21 | B | 822 | 780 | ||||
| 22 | B | 763 | 723 | ||||
| 23 | B | 333 | 316 | ||||
| 24 | B | 242 | 230 |
| A | B | C |
|---|---|---|
| 1.42463 | 0.13205 | 0.12278 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.316 | 0.591 | 0.031 |
| C2 | -0.316 | -0.591 | 0.031 |
| N3 | -0.316 | 1.857 | -0.112 |
| N4 | 0.316 | -1.857 | -0.112 |
| H5 | 1.402 | 0.629 | 0.031 |
| H6 | -1.402 | -0.629 | 0.031 |
| H7 | -1.323 | 1.767 | -0.040 |
| H8 | 1.323 | -1.767 | -0.040 |
| H9 | -0.010 | 2.500 | 0.607 |
| H10 | 0.010 | -2.500 | 0.607 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3408 | 1.4221 | 2.4517 | 1.0860 | 2.1076 | 2.0185 | 2.5645 | 2.0208 | 3.1596 | C2 | 1.3408 | 2.4517 | 1.4221 | 2.1076 | 1.0860 | 2.5645 | 2.0185 | 3.1596 | 2.0208 | N3 | 1.4221 | 2.4517 | 3.7666 | 2.1162 | 2.7164 | 1.0131 | 3.9774 | 1.0128 | 4.4279 | N4 | 2.4517 | 1.4221 | 3.7666 | 2.7164 | 2.1162 | 3.9774 | 1.0131 | 4.4279 | 1.0128 | H5 | 1.0860 | 2.1076 | 2.1162 | 2.7164 | 3.0733 | 2.9533 | 2.3984 | 2.4132 | 3.4736 | H6 | 2.1076 | 1.0860 | 2.7164 | 2.1162 | 3.0733 | 2.3984 | 2.9533 | 3.4736 | 2.4132 | H7 | 2.0185 | 2.5645 | 1.0131 | 3.9774 | 2.9533 | 2.3984 | 4.4141 | 1.6375 | 4.5168 | H8 | 2.5645 | 2.0185 | 3.9774 | 1.0131 | 2.3984 | 2.9533 | 4.4141 | 4.5168 | 1.6375 | H9 | 2.0208 | 3.1596 | 1.0128 | 4.4279 | 2.4132 | 3.4736 | 1.6375 | 4.5168 | 5.0010 | H10 | 3.1596 | 2.0208 | 4.4279 | 1.0128 | 3.4736 | 2.4132 | 4.5168 | 1.6375 | 5.0010 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.062 | C1 | C2 | H6 | 120.192 | |
| C1 | N3 | H7 | 110.850 | C1 | N3 | H9 | 111.064 | |
| C2 | C1 | N3 | 125.062 | C2 | C1 | H5 | 120.192 | |
| C2 | N4 | H8 | 110.850 | C2 | N4 | H10 | 111.064 | |
| N3 | C1 | H5 | 114.408 | N4 | C2 | H6 | 114.408 | |
| H7 | N3 | H9 | 107.857 | H8 | N4 | H10 | 107.857 |