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 | -203.506838 |
Energy at 298.15K | -203.511458 |
HF Energy | -202.862104 |
Nuclear repulsion energy | 107.658356 |
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' | 3196 | 3018 | 11.06 | |||
2 | A' | 3065 | 2894 | 38.12 | |||
3 | A' | 2242 | 2117 | 470.51 | |||
4 | A' | 1543 | 1458 | 13.32 | |||
5 | A' | 1496 | 1412 | 13.40 | |||
6 | A' | 1334 | 1260 | 136.54 | |||
7 | A' | 1178 | 1112 | 12.02 | |||
8 | A' | 957 | 903 | 16.22 | |||
9 | A' | 670 | 633 | 7.02 | |||
10 | A' | 249 | 236 | 5.97 | |||
11 | A" | 3133 | 2959 | 29.23 | |||
12 | A" | 1544 | 1458 | 6.51 | |||
13 | A" | 1137 | 1074 | 0.51 | |||
14 | A" | 579 | 547 | 11.95 | |||
15 | A" | 112 | 106 | 0.95 |
A | B | C |
---|---|---|
1.43437 | 0.17906 | 0.16419 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.070 | -1.558 | 0.000 |
N2 | 0.709 | -0.304 | 0.000 |
N3 | 0.000 | 0.720 | 0.000 |
N4 | -0.543 | 1.728 | 0.000 |
H5 | 0.660 | -2.369 | 0.000 |
H6 | -0.700 | -1.644 | 0.895 |
H7 | -0.700 | -1.644 | -0.895 |
C1 | N2 | N3 | N4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4766 | 2.2788 | 3.3194 | 1.0914 | 1.0975 | 1.0975 | N2 | 1.4766 | 1.2453 | 2.3866 | 2.0659 | 2.1404 | 2.1404 | N3 | 2.2788 | 1.2453 | 1.1450 | 3.1587 | 2.6223 | 2.6223 | N4 | 3.3194 | 2.3866 | 1.1450 | 4.2698 | 3.4915 | 3.4915 | H5 | 1.0914 | 2.0659 | 3.1587 | 4.2698 | 1.7820 | 1.7820 | H6 | 1.0975 | 2.1404 | 2.6223 | 3.4915 | 1.7820 | 1.7902 | H7 | 1.0975 | 2.1404 | 2.6223 | 3.4915 | 1.7820 | 1.7902 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 113.416 | N2 | C1 | H5 | 106.149 | |
N2 | C1 | H6 | 111.656 | N2 | C1 | H7 | 111.656 | |
N2 | N3 | N4 | 173.617 | H5 | C1 | H6 | 108.994 | |
H5 | C1 | H7 | 108.994 | H6 | C1 | H7 | 109.288 |