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 | -538.540554 |
Energy at 298.15K | -538.544165 |
HF Energy | -538.374879 |
Nuclear repulsion energy | 94.008564 |
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' | 3201 | 3201 | 2.71 | |||
2 | A' | 3137 | 3137 | 10.95 | |||
3 | A' | 1516 | 1516 | 0.49 | |||
4 | A' | 1481 | 1481 | 2.31 | |||
5 | A' | 1261 | 1261 | 16.95 | |||
6 | A' | 1107 | 1107 | 8.15 | |||
7 | A' | 667 | 667 | 85.24 | |||
8 | A' | 577 | 577 | 19.20 | |||
9 | A' | 305 | 305 | 12.02 | |||
10 | A" | 3314 | 3314 | 3.30 | |||
11 | A" | 3204 | 3204 | 2.07 | |||
12 | A" | 1271 | 1271 | 0.19 | |||
13 | A" | 1072 | 1072 | 0.76 | |||
14 | A" | 787 | 787 | 1.32 | |||
15 | A" | 229 | 229 | 1.16 |
A | B | C |
---|---|---|
1.09215 | 0.19070 | 0.17348 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.463 | 0.823 | 0.000 |
C2 | 0.000 | 0.875 | 0.000 |
Cl3 | 0.703 | -0.837 | 0.000 |
H4 | -2.001 | 0.687 | 0.927 |
H5 | -2.001 | 0.687 | -0.927 |
H6 | 0.416 | 1.338 | -0.891 |
H7 | 0.416 | 1.338 | 0.891 |
C1 | C2 | Cl3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4639 | 2.7292 | 1.0804 | 1.0804 | 2.1420 | 2.1420 | C2 | 1.4639 | 1.8507 | 2.2135 | 2.2135 | 1.0866 | 1.0866 | Cl3 | 2.7292 | 1.8507 | 3.2398 | 3.2398 | 2.3679 | 2.3679 | H4 | 1.0804 | 2.2135 | 3.2398 | 1.8536 | 3.0935 | 2.5034 | H5 | 1.0804 | 2.2135 | 3.2398 | 1.8536 | 2.5034 | 3.0935 | H6 | 2.1420 | 1.0866 | 2.3679 | 3.0935 | 2.5034 | 1.7816 | H7 | 2.1420 | 1.0866 | 2.3679 | 2.5034 | 3.0935 | 1.7816 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 110.305 | C1 | C2 | H6 | 113.415 | |
C1 | C2 | H7 | 113.415 | C2 | C1 | H4 | 120.159 | |
C2 | C1 | H5 | 120.159 | Cl3 | C2 | H6 | 104.409 | |
Cl3 | C2 | H7 | 104.409 | H4 | C1 | H5 | 118.147 |