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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -79.115131 |
Energy at 298.15K | |
HF Energy | -78.997153 |
Nuclear repulsion energy | 37.076582 |
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' | 3178 | 3178 | 13.94 | |||
2 | A' | 3074 | 3074 | 20.82 | |||
3 | A' | 2987 | 2987 | 23.51 | |||
4 | A' | 1500 | 1500 | 2.03 | |||
5 | A' | 1485 | 1485 | 3.70 | |||
6 | A' | 1414 | 1414 | 1.66 | |||
7 | A' | 1075 | 1075 | 0.05 | |||
8 | A' | 991 | 991 | 0.56 | |||
9 | A' | 489 | 489 | 56.42 | |||
10 | A" | 3280 | 3280 | 11.94 | |||
11 | A" | 3119 | 3119 | 19.26 | |||
12 | A" | 1497 | 1497 | 5.33 | |||
13 | A" | 1209 | 1209 | 2.06 | |||
14 | A" | 820 | 820 | 1.60 | |||
15 | A" | 115 | 115 | 0.01 |
A | B | C |
---|---|---|
3.48968 | 0.76329 | 0.70761 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.010 | -0.692 | 0.000 |
C2 | -0.010 | 0.792 | 0.000 |
H3 | 1.009 | -1.098 | 0.000 |
H4 | -0.504 | -1.095 | 0.883 |
H5 | -0.504 | -1.095 | -0.883 |
H6 | 0.061 | 1.345 | -0.922 |
H7 | 0.061 | 1.345 | 0.922 |
C1 | C2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4837 | 1.0969 | 1.0891 | 1.0891 | 2.2372 | 2.2372 | C2 | 1.4837 | 2.1473 | 2.1412 | 2.1412 | 1.0777 | 1.0777 | H3 | 1.0969 | 2.1473 | 1.7517 | 1.7517 | 2.7786 | 2.7786 | H4 | 1.0891 | 2.1412 | 1.7517 | 1.7653 | 3.0874 | 2.5053 | H5 | 1.0891 | 2.1412 | 1.7517 | 1.7653 | 2.5053 | 3.0874 | H6 | 2.2372 | 1.0777 | 2.7786 | 3.0874 | 2.5053 | 1.8443 | H7 | 2.2372 | 1.0777 | 2.7786 | 2.5053 | 3.0874 | 1.8443 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 120.893 | C1 | C2 | H7 | 120.893 | |
C2 | C1 | H3 | 111.753 | C2 | C1 | H4 | 111.740 | |
C2 | C1 | H5 | 111.740 | H3 | C1 | H4 | 106.517 | |
H3 | C1 | H5 | 106.517 | H4 | C1 | H5 | 108.277 | |
H6 | C2 | H7 | 117.657 |