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 | -132.418704 |
Energy at 298.15K | -132.421441 |
HF Energy | -131.826648 |
Nuclear repulsion energy | 63.310119 |
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' | 3414 | 3218 | 4.47 | |||
2 | A' | 3399 | 3204 | 2.31 | |||
3 | A' | 1746 | 1646 | 8.84 | |||
4 | A' | 1366 | 1288 | 12.58 | |||
5 | A' | 1073 | 1011 | 4.72 | |||
6 | A' | 900 | 849 | 30.40 | |||
7 | A' | 548 | 517 | 76.64 | |||
8 | A" | 3341 | 3149 | 21.57 | |||
9 | A" | 1154 | 1088 | 38.96 | |||
10 | A" | 982 | 926 | 16.77 | |||
11 | A" | 755 | 711 | 5.07 | |||
12 | A" | 567 | 535 | 1.99 |
A | B | C |
---|---|---|
1.05796 | 0.81414 | 0.48237 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.036 | 0.895 | 0.000 |
C2 | -0.036 | -0.476 | 0.639 |
C3 | -0.036 | -0.476 | -0.639 |
H4 | 0.931 | 1.226 | 0.000 |
H5 | -0.127 | -0.890 | 1.621 |
H6 | -0.127 | -0.890 | -1.621 |
N1 | C2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.5126 | 1.5126 | 1.0211 | 2.4133 | 2.4133 | C2 | 1.5126 | 1.2775 | 2.0586 | 1.0699 | 2.2991 | C3 | 1.5126 | 1.2775 | 2.0586 | 2.2991 | 1.0699 | H4 | 1.0211 | 2.0586 | 2.0586 | 2.8680 | 2.8680 | H5 | 2.4133 | 1.0699 | 2.2991 | 2.8680 | 3.2417 | H6 | 2.4133 | 2.2991 | 1.0699 | 2.8680 | 3.2417 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 65.021 | N1 | C2 | H5 | 137.630 | |
N1 | C3 | C2 | 65.021 | N1 | C3 | H6 | 137.630 | |
C2 | N1 | C3 | 49.958 | C2 | N1 | H4 | 107.072 | |
C2 | C3 | H6 | 156.619 | C3 | N1 | H4 | 107.072 | |
C3 | C2 | H5 | 156.619 |