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 | -95.596228 |
Energy at 298.15K | -95.601885 |
HF Energy | -95.225461 |
Nuclear repulsion energy | 41.900223 |
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' | 3548 | 3548 | ||||
2 | A' | 3136 | 3136 | ||||
3 | A' | 3045 | 3045 | ||||
4 | A' | 1701 | 1701 | ||||
5 | A' | 1537 | 1537 | ||||
6 | A' | 1494 | 1494 | ||||
7 | A' | 1199 | 1199 | ||||
8 | A' | 1074 | 1074 | ||||
9 | A' | 879 | 879 | ||||
10 | A" | 3644 | 3644 | ||||
11 | A" | 3179 | 3179 | ||||
12 | A" | 1556 | 1556 | ||||
13 | A" | 1373 | 1373 | ||||
14 | A" | 981 | 981 | ||||
15 | A" | 321 | 321 |
A | B | C |
---|---|---|
3.44889 | 0.75554 | 0.72553 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.050 | 0.710 | 0.000 |
N2 | 0.050 | -0.760 | 0.000 |
H3 | -0.945 | 1.173 | 0.000 |
H4 | 0.589 | 1.061 | 0.881 |
H5 | 0.589 | 1.061 | -0.881 |
H6 | -0.440 | -1.115 | -0.816 |
H7 | -0.440 | -1.115 | 0.816 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4704 | 1.0976 | 1.0910 | 1.0910 | 2.0580 | 2.0580 | N2 | 1.4704 | 2.1744 | 2.0937 | 2.0937 | 1.0153 | 1.0153 | H3 | 1.0976 | 2.1744 | 1.7732 | 1.7732 | 2.4808 | 2.4808 | H4 | 1.0910 | 2.0937 | 1.7732 | 1.7622 | 2.9447 | 2.4077 | H5 | 1.0910 | 2.0937 | 1.7732 | 1.7622 | 2.4077 | 2.9447 | H6 | 2.0580 | 1.0153 | 2.4808 | 2.9447 | 2.4077 | 1.6311 | H7 | 2.0580 | 1.0153 | 2.4808 | 2.4077 | 2.9447 | 1.6311 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 110.435 | C1 | N2 | H7 | 110.435 | |
N2 | C1 | H3 | 114.943 | N2 | C1 | H4 | 108.745 | |
N2 | C1 | H5 | 108.745 | H3 | C1 | H4 | 108.233 | |
H3 | C1 | H5 | 108.233 | H4 | C1 | H5 | 107.719 | |
H6 | N2 | H7 | 106.889 |