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 | -130.376051 |
Energy at 298.15K | -130.379048 |
HF Energy | -130.166042 |
Nuclear repulsion energy | 61.564449 |
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' | 3555 | 3160 | 17.64 | |||
2 | A' | 3414 | 3035 | 0.94 | |||
3 | A' | 1698 | 1509 | 2.78 | |||
4 | A' | 1526 | 1356 | 3.04 | |||
5 | A' | 1378 | 1224 | 5.48 | |||
6 | A' | 1131 | 1005 | 8.85 | |||
7 | A' | 1048 | 932 | 3.93 | |||
8 | A' | 871 | 774 | 0.58 | |||
9 | A" | 3571 | 3174 | 2.71 | |||
10 | A" | 1174 | 1044 | 5.73 | |||
11 | A" | 1083 | 963 | 0.23 | |||
12 | A" | 761 | 676 | 8.12 |
A | B | C |
---|---|---|
1.06147 | 0.72366 | 0.47260 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.890 | -0.215 | 0.000 |
C2 | 0.000 | 0.789 | 0.000 |
C3 | 0.669 | -0.535 | 0.000 |
H4 | 0.052 | 1.885 | 0.000 |
H5 | 1.083 | -0.953 | 0.933 |
H6 | 1.083 | -0.953 | -0.933 |
N1 | C2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.3412 | 1.5921 | 2.3010 | 2.3043 | 2.3043 | C2 | 1.3412 | 1.4827 | 1.0973 | 2.2531 | 2.2531 | C3 | 1.5921 | 1.4827 | 2.4966 | 1.1029 | 1.1029 | H4 | 2.3010 | 1.0973 | 2.4966 | 3.1600 | 3.1600 | H5 | 2.3043 | 2.2531 | 1.1029 | 3.1600 | 1.8653 | H6 | 2.3043 | 2.2531 | 1.1029 | 3.1600 | 1.8653 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 68.425 | N1 | C2 | H4 | 141.125 | |
N1 | C3 | C2 | 51.575 | N1 | C3 | H5 | 116.350 | |
N1 | C3 | H6 | 116.350 | C2 | N1 | C3 | 60.000 | |
C2 | C3 | N1 | 51.575 | C2 | C3 | H5 | 120.536 | |
C2 | C3 | H6 | 120.536 | C3 | C2 | H4 | 150.449 | |
H5 | C3 | H6 | 115.483 |