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 | -131.353961 |
Energy at 298.15K | -131.356992 |
HF Energy | -131.065338 |
Nuclear repulsion energy | 62.379516 |
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' | 3311 | 3117 | 1.02 | |||
2 | A' | 3221 | 3032 | 5.26 | |||
3 | A' | 1660 | 1563 | 5.32 | |||
4 | A' | 1565 | 1473 | 0.71 | |||
5 | A' | 1244 | 1171 | 18.71 | |||
6 | A' | 1074 | 1011 | 18.25 | |||
7 | A' | 990 | 932 | 42.89 | |||
8 | A' | 644 | 606 | 3.13 | |||
9 | A" | 3325 | 3130 | 13.58 | |||
10 | A" | 1140 | 1073 | 1.71 | |||
11 | A" | 991 | 933 | 0.07 | |||
12 | A" | 824 | 776 | 27.44 |
A | B | C |
---|---|---|
1.16674 | 0.69499 | 0.47817 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.896 | -0.146 | 0.000 |
C2 | 0.000 | 0.757 | 0.000 |
C3 | 0.684 | -0.563 | 0.000 |
H4 | 0.077 | 1.828 | 0.000 |
H5 | 1.046 | -0.984 | 0.925 |
H6 | 1.046 | -0.984 | -0.925 |
N1 | C2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.2719 | 1.6344 | 2.2005 | 2.3090 | 2.3090 | C2 | 1.2719 | 1.4866 | 1.0737 | 2.2320 | 2.2320 | C3 | 1.6344 | 1.4866 | 2.4666 | 1.0791 | 1.0791 | H4 | 2.2005 | 1.0737 | 2.4666 | 3.1149 | 3.1149 | H5 | 2.3090 | 2.2320 | 1.0791 | 3.1149 | 1.8502 | H6 | 2.3090 | 2.2320 | 1.0791 | 3.1149 | 1.8502 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 72.190 | N1 | C2 | H4 | 139.330 | |
N1 | C3 | C2 | 47.810 | N1 | C3 | H5 | 115.096 | |
N1 | C3 | H6 | 115.096 | C2 | N1 | C3 | 60.000 | |
C2 | C3 | N1 | 47.810 | C2 | C3 | H5 | 120.067 | |
C2 | C3 | H6 | 120.067 | C3 | C2 | H4 | 148.479 | |
H5 | C3 | H6 | 118.033 |