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 | -132.419507 |
Energy at 298.15K | -132.422590 |
HF Energy | -131.885581 |
Nuclear repulsion energy | 63.902197 |
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' | 3259 | 3043 | 0.55 | |||
2 | A' | 3145 | 2936 | 19.19 | |||
3 | A' | 1752 | 1636 | 8.82 | |||
4 | A' | 1540 | 1437 | 0.15 | |||
5 | A' | 1342 | 1253 | 9.02 | |||
6 | A' | 1078 | 1007 | 0.15 | |||
7 | A' | 1028 | 960 | 49.62 | |||
8 | A' | 717 | 670 | 11.76 | |||
9 | A" | 3235 | 3021 | 17.05 | |||
10 | A" | 1133 | 1058 | 1.99 | |||
11 | A" | 1006 | 940 | 0.35 | |||
12 | A" | 808 | 754 | 17.32 |
A | B | C |
---|---|---|
1.19608 | 0.74844 | 0.50754 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.864 | -0.166 | 0.000 |
C2 | 0.000 | 0.742 | 0.000 |
C3 | 0.655 | -0.532 | 0.000 |
H4 | 0.044 | 1.819 | 0.000 |
H5 | 1.036 | -0.956 | 0.919 |
H6 | 1.036 | -0.956 | -0.919 |
N1 | C2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.2531 | 1.5618 | 2.1828 | 2.2533 | 2.2533 | C2 | 1.2531 | 1.4326 | 1.0782 | 2.1912 | 2.1912 | C3 | 1.5618 | 1.4326 | 2.4297 | 1.0814 | 1.0814 | H4 | 2.1828 | 1.0782 | 2.4297 | 3.0874 | 3.0874 | H5 | 2.2533 | 2.1912 | 1.0814 | 3.0874 | 1.8376 | H6 | 2.2533 | 2.1912 | 1.0814 | 3.0874 | 1.8376 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 70.753 | N1 | C2 | H4 | 138.755 | |
N1 | C3 | C2 | 49.247 | N1 | C3 | H5 | 115.779 | |
N1 | C3 | H6 | 115.779 | C2 | N1 | C3 | 60.000 | |
C2 | C3 | N1 | 49.247 | C2 | C3 | H5 | 120.654 | |
C2 | C3 | H6 | 120.654 | C3 | C2 | H4 | 150.492 | |
H5 | C3 | H6 | 116.346 |