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 | -95.608596 |
Energy at 298.15K | |
HF Energy | -95.229981 |
Nuclear repulsion energy | 41.714335 |
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' | 3504 | 3504 | 1.49 | |||
2 | A' | 3095 | 3095 | 34.25 | |||
3 | A' | 3012 | 3012 | 72.90 | |||
4 | A' | 1664 | 1664 | 18.84 | |||
5 | A' | 1496 | 1496 | 5.30 | |||
6 | A' | 1454 | 1454 | 2.60 | |||
7 | A' | 1179 | 1179 | 7.96 | |||
8 | A' | 1074 | 1074 | 10.86 | |||
9 | A' | 862 | 862 | 122.68 | |||
10 | A" | 3588 | 3588 | 0.48 | |||
11 | A" | 3131 | 3131 | 30.56 | |||
12 | A" | 1514 | 1514 | 3.27 | |||
13 | A" | 1353 | 1353 | 0.06 | |||
14 | A" | 973 | 973 | 0.07 | |||
15 | A" | 309 | 309 | 31.72 |
A | B | C |
---|---|---|
3.39631 | 0.75044 | 0.72215 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.052 | 0.709 | 0.000 |
N2 | 0.052 | -0.764 | 0.000 |
H3 | -0.953 | 1.176 | 0.000 |
H4 | 0.597 | 1.068 | 0.888 |
H5 | 0.597 | 1.068 | -0.888 |
H6 | -0.456 | -1.111 | -0.813 |
H7 | -0.456 | -1.111 | 0.813 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4734 | 1.1075 | 1.1017 | 1.1017 | 2.0578 | 2.0578 | N2 | 1.4734 | 2.1846 | 2.1076 | 2.1076 | 1.0197 | 1.0197 | H3 | 1.1075 | 2.1846 | 1.7889 | 1.7889 | 2.4780 | 2.4780 | H4 | 1.1017 | 2.1076 | 1.7889 | 1.7754 | 2.9584 | 2.4216 | H5 | 1.1017 | 2.1076 | 1.7889 | 1.7754 | 2.4216 | 2.9584 | H6 | 2.0578 | 1.0197 | 2.4780 | 2.9584 | 2.4216 | 1.6266 | H7 | 2.0578 | 1.0197 | 2.4780 | 2.4216 | 2.9584 | 1.6266 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 109.920 | C1 | N2 | H7 | 109.920 | |
N2 | C1 | H3 | 114.918 | N2 | C1 | H4 | 109.008 | |
N2 | C1 | H5 | 109.008 | H3 | C1 | H4 | 108.142 | |
H3 | C1 | H5 | 108.142 | H4 | C1 | H5 | 107.367 | |
H6 | N2 | H7 | 105.795 |