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 | Cs | 1A' |
hartrees | |
---|---|
Energy at 0K | -207.624060 |
Energy at 298.15K | |
HF Energy | -206.877918 |
Nuclear repulsion energy | 104.592134 |
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' | 3193 | 3193 | 11.63 | |||
2 | A' | 3098 | 3098 | 39.28 | |||
3 | A' | 2408 | 2408 | 1348.69 | |||
4 | A' | 1556 | 1556 | 2.74 | |||
5 | A' | 1516 | 1516 | 9.85 | |||
6 | A' | 1489 | 1489 | 38.68 | |||
7 | A' | 1178 | 1178 | 24.39 | |||
8 | A' | 915 | 915 | 29.69 | |||
9 | A' | 677 | 677 | 35.16 | |||
10 | A' | 167 | 167 | 21.15 | |||
11 | A" | 3169 | 3169 | 15.65 | |||
12 | A" | 1537 | 1537 | 6.52 | |||
13 | A" | 1154 | 1154 | 0.32 | |||
14 | A" | 627 | 627 | 26.49 | |||
15 | A" | 41 | 41 | 1.82 |
A | B | C |
---|---|---|
2.51093 | 0.14815 | 0.14366 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.372 | 1.043 | 0.000 |
N2 | 0.000 | 0.597 | 0.000 |
C3 | -0.574 | -0.452 | 0.000 |
O4 | -1.245 | -1.404 | 0.000 |
H5 | 1.387 | 2.127 | 0.000 |
H6 | 1.893 | 0.689 | 0.886 |
H7 | 1.893 | 0.689 | -0.886 |
C1 | N2 | C3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4424 | 2.4540 | 3.5823 | 1.0841 | 1.0870 | 1.0870 | N2 | 1.4424 | 1.1958 | 2.3564 | 2.0650 | 2.0918 | 2.0918 | C3 | 2.4540 | 1.1958 | 1.1644 | 3.2399 | 2.8587 | 2.8587 | O4 | 3.5823 | 2.3564 | 1.1644 | 4.4037 | 3.8739 | 3.8739 | H5 | 1.0841 | 2.0650 | 3.2399 | 4.4037 | 1.7634 | 1.7634 | H6 | 1.0870 | 2.0918 | 2.8587 | 3.8739 | 1.7634 | 1.7715 | H7 | 1.0870 | 2.0918 | 2.8587 | 3.8739 | 1.7634 | 1.7715 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C3 | 136.722 | N2 | C1 | H5 | 108.810 | |
N2 | C1 | H6 | 110.796 | N2 | C1 | H7 | 110.796 | |
N2 | C3 | O4 | 173.559 | H5 | C1 | H6 | 108.621 | |
H5 | C1 | H7 | 108.621 | H6 | C1 | H7 | 109.142 |