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 | -202.132764 |
Energy at 298.15K | -202.137294 |
HF Energy | -201.687929 |
Nuclear repulsion energy | 106.057559 |
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' | 3189 | 3189 | 9.77 | |||
2 | A' | 3070 | 3070 | 27.24 | |||
3 | A' | 2125 | 2125 | 391.03 | |||
4 | A' | 1589 | 1589 | 13.67 | |||
5 | A' | 1505 | 1505 | 16.26 | |||
6 | A' | 1184 | 1184 | 120.98 | |||
7 | A' | 1151 | 1151 | 14.13 | |||
8 | A' | 835 | 835 | 7.73 | |||
9 | A' | 654 | 654 | 7.46 | |||
10 | A' | 248 | 248 | 5.26 | |||
11 | A" | 3127 | 3127 | 29.79 | |||
12 | A" | 1587 | 1587 | 7.46 | |||
13 | A" | 1120 | 1120 | 0.06 | |||
14 | A" | 498 | 498 | 9.80 | |||
15 | A" | 120 | 120 | 1.22 |
A | B | C |
---|---|---|
1.38344 | 0.17338 | 0.15876 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.117 | -1.589 | 0.000 |
N2 | 0.723 | -0.320 | 0.000 |
N3 | 0.000 | 0.734 | 0.000 |
N4 | -0.496 | 1.766 | 0.000 |
H5 | 0.605 | -2.406 | 0.000 |
H6 | -0.745 | -1.659 | 0.895 |
H7 | -0.745 | -1.659 | -0.895 |
C1 | N2 | N3 | N4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5219 | 2.3261 | 3.3768 | 1.0903 | 1.0959 | 1.0959 | N2 | 1.5219 | 1.2779 | 2.4162 | 2.0893 | 2.1789 | 2.1789 | N3 | 2.3261 | 1.2779 | 1.1454 | 3.1978 | 2.6610 | 2.6610 | N4 | 3.3768 | 2.4162 | 1.1454 | 4.3152 | 3.5487 | 3.5487 | H5 | 1.0903 | 2.0893 | 3.1978 | 4.3152 | 1.7842 | 1.7842 | H6 | 1.0959 | 2.1789 | 2.6610 | 3.5487 | 1.7842 | 1.7910 | H7 | 1.0959 | 2.1789 | 2.6610 | 3.5487 | 1.7842 | 1.7910 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 112.071 | N2 | C1 | H5 | 105.029 | |
N2 | C1 | H6 | 111.650 | N2 | C1 | H7 | 111.650 | |
N2 | N3 | N4 | 171.230 | H5 | C1 | H6 | 109.397 | |
H5 | C1 | H7 | 109.397 | H6 | C1 | H7 | 109.596 |