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 | -131.351249 |
Energy at 298.15K | -131.354286 |
HF Energy | -131.065592 |
Nuclear repulsion energy | 62.461274 |
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' | 3317 | 3086 | 1.04 | |||
2 | A' | 3226 | 3001 | 5.32 | |||
3 | A' | 1672 | 1556 | 5.07 | |||
4 | A' | 1571 | 1462 | 0.56 | |||
5 | A' | 1251 | 1164 | 17.94 | |||
6 | A' | 1082 | 1007 | 17.54 | |||
7 | A' | 998 | 928 | 42.24 | |||
8 | A' | 653 | 608 | 3.14 | |||
9 | A" | 3329 | 3098 | 13.84 | |||
10 | A" | 1145 | 1065 | 1.81 | |||
11 | A" | 998 | 929 | 0.09 | |||
12 | A" | 828 | 770 | 27.57 |
A | B | C |
---|---|---|
1.16944 | 0.69712 | 0.47958 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.895 | -0.146 | 0.000 |
C2 | 0.000 | 0.756 | 0.000 |
C3 | 0.682 | -0.562 | 0.000 |
H4 | 0.078 | 1.826 | 0.000 |
H5 | 1.046 | -0.983 | 0.925 |
H6 | 1.046 | -0.983 | -0.925 |
N1 | C2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.2701 | 1.6314 | 2.1988 | 2.3070 | 2.3070 | C2 | 1.2701 | 1.4841 | 1.0734 | 2.2300 | 2.2300 | C3 | 1.6314 | 1.4841 | 2.4638 | 1.0790 | 1.0790 | H4 | 2.1988 | 1.0734 | 2.4638 | 3.1122 | 3.1122 | H5 | 2.3070 | 2.2300 | 1.0790 | 3.1122 | 1.8491 | H6 | 2.3070 | 2.2300 | 1.0790 | 3.1122 | 1.8491 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 72.169 | N1 | C2 | H4 | 139.365 | |
N1 | C3 | C2 | 47.831 | N1 | C3 | H5 | 115.158 | |
N1 | C3 | H6 | 115.158 | C2 | N1 | C3 | 60.000 | |
C2 | C3 | N1 | 47.831 | C2 | C3 | H5 | 120.100 | |
C2 | C3 | H6 | 120.100 | C3 | C2 | H4 | 148.465 | |
H5 | C3 | H6 | 117.937 |