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 | -65.827615 |
Energy at 298.15K | -65.831647 |
HF Energy | -65.466421 |
Nuclear repulsion energy | 31.927735 |
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' | 3094 | 2961 | ||||
2 | A' | 2980 | 2851 | ||||
3 | A' | 2602 | 2490 | ||||
4 | A' | 1497 | 1432 | ||||
5 | A' | 1338 | 1280 | ||||
6 | A' | 1271 | 1216 | ||||
7 | A' | 1100 | 1053 | ||||
8 | A' | 984 | 942 | ||||
9 | A' | 555 | 531 | ||||
10 | A" | 3137 | 3002 | ||||
11 | A" | 2678 | 2563 | ||||
12 | A" | 1451 | 1389 | ||||
13 | A" | 1079 | 1033 | ||||
14 | A" | 681 | 652 | ||||
15 | A" | 218 | 208 |
A | B | C |
---|---|---|
3.23123 | 0.72287 | 0.66046 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.020 | -0.683 | 0.000 |
B2 | -0.020 | 0.871 | 0.000 |
H3 | 1.054 | -0.928 | 0.000 |
H4 | -0.434 | -1.143 | 0.893 |
H5 | -0.434 | -1.143 | -0.893 |
H6 | 0.017 | 1.479 | -1.021 |
H7 | 0.017 | 1.479 | 1.021 |
C1 | B2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5539 | 1.1014 | 1.0869 | 1.0869 | 2.3912 | 2.3912 | B2 | 1.5539 | 2.0950 | 2.2421 | 2.2421 | 1.1891 | 1.1891 | H3 | 1.1014 | 2.0950 | 1.7488 | 1.7488 | 2.8125 | 2.8125 | H4 | 1.0869 | 2.2421 | 1.7488 | 1.7864 | 3.2780 | 2.6639 | H5 | 1.0869 | 2.2421 | 1.7488 | 1.7864 | 2.6639 | 3.2780 | H6 | 2.3912 | 1.1891 | 2.8125 | 3.2780 | 2.6639 | 2.0425 | H7 | 2.3912 | 1.1891 | 2.8125 | 2.6639 | 3.2780 | 2.0425 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | H6 | 120.747 | C1 | B2 | H7 | 120.747 | |
B2 | C1 | H3 | 102.851 | B2 | C1 | H4 | 115.069 | |
B2 | C1 | H5 | 115.069 | H3 | C1 | H4 | 106.095 | |
H3 | C1 | H5 | 106.095 | H4 | C1 | H5 | 110.524 | |
H6 | B2 | H7 | 118.379 |