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 | -203.582880 |
Energy at 298.15K | -203.587503 |
HF Energy | -202.908304 |
Nuclear repulsion energy | 108.037458 |
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' | 3167 | 3032 | 12.74 | |||
2 | A' | 3031 | 2902 | 44.30 | |||
3 | A' | 2208 | 2114 | 492.62 | |||
4 | A' | 1524 | 1459 | 16.83 | |||
5 | A' | 1485 | 1422 | 12.50 | |||
6 | A' | 1329 | 1273 | 130.31 | |||
7 | A' | 1173 | 1123 | 12.61 | |||
8 | A' | 957 | 917 | 16.58 | |||
9 | A' | 668 | 640 | 7.73 | |||
10 | A' | 249 | 238 | 5.92 | |||
11 | A" | 3098 | 2966 | 34.95 | |||
12 | A" | 1526 | 1461 | 8.59 | |||
13 | A" | 1131 | 1083 | 0.64 | |||
14 | A" | 563 | 539 | 11.00 | |||
15 | A" | 115 | 110 | 0.88 |
A | B | C |
---|---|---|
1.44329 | 0.18030 | 0.16535 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.071 | -1.554 | 0.000 |
N2 | 0.706 | -0.301 | 0.000 |
N3 | 0.000 | 0.718 | 0.000 |
N4 | -0.539 | 1.721 | 0.000 |
H5 | 0.655 | -2.367 | 0.000 |
H6 | -0.700 | -1.638 | 0.895 |
H7 | -0.700 | -1.638 | -0.895 |
C1 | N2 | N3 | N4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4742 | 2.2727 | 3.3078 | 1.0906 | 1.0973 | 1.0973 | N2 | 1.4742 | 1.2397 | 2.3744 | 2.0669 | 2.1372 | 2.1372 | N3 | 2.2727 | 1.2397 | 1.1385 | 3.1540 | 2.6159 | 2.6159 | N4 | 3.3078 | 2.3744 | 1.1385 | 4.2590 | 3.4801 | 3.4801 | H5 | 1.0906 | 2.0669 | 3.1540 | 4.2590 | 1.7804 | 1.7804 | H6 | 1.0973 | 2.1372 | 2.6159 | 3.4801 | 1.7804 | 1.7900 | H7 | 1.0973 | 2.1372 | 2.6159 | 3.4801 | 1.7804 | 1.7900 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 113.459 | N2 | C1 | H5 | 106.427 | |
N2 | C1 | H6 | 111.583 | N2 | C1 | H7 | 111.583 | |
N2 | N3 | N4 | 173.522 | H5 | C1 | H6 | 108.929 | |
H5 | C1 | H7 | 108.929 | H6 | C1 | H7 | 109.293 |