Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -537.343890 |
Energy at 298.15K | -537.346664 |
HF Energy | -536.933044 |
Nuclear repulsion energy | 88.628781 |
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' | 3323 | 3119 | 3.74 | |||
2 | A' | 3290 | 3088 | 4.89 | |||
3 | A' | 3230 | 3031 | 0.02 | |||
4 | A' | 1727 | 1621 | 40.58 | |||
5 | A' | 1457 | 1367 | 7.92 | |||
6 | A' | 1354 | 1271 | 10.12 | |||
7 | A' | 1081 | 1015 | 16.29 | |||
8 | A' | 753 | 707 | 32.63 | |||
9 | A' | 408 | 383 | 0.33 | |||
10 | A" | 995 | 934 | 42.71 | |||
11 | A" | 923 | 866 | 30.46 | |||
12 | A" | 642 | 602 | 9.71 |
A | B | C |
---|---|---|
1.91110 | 0.19920 | 0.18039 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.761 | 0.000 |
C2 | 1.300 | 1.034 | 0.000 |
Cl3 | -0.630 | -0.859 | 0.000 |
H4 | -0.776 | 1.516 | 0.000 |
H5 | 2.057 | 0.257 | 0.000 |
H6 | 1.632 | 2.066 | 0.000 |
C1 | C2 | Cl3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3288 | 1.7379 | 1.0829 | 2.1174 | 2.0901 | C2 | 1.3288 | 2.7037 | 2.1315 | 1.0841 | 1.0846 | Cl3 | 1.7379 | 2.7037 | 2.3796 | 2.9095 | 3.6981 | H4 | 1.0829 | 2.1315 | 2.3796 | 3.0997 | 2.4699 | H5 | 2.1174 | 1.0841 | 2.9095 | 3.0997 | 1.8585 | H6 | 2.0901 | 1.0846 | 3.6981 | 2.4699 | 1.8585 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 122.374 | C1 | C2 | H6 | 119.661 | |
C2 | C1 | Cl3 | 123.121 | C2 | C1 | H4 | 123.898 | |
Cl3 | C1 | H4 | 112.980 | H5 | C2 | H6 | 117.964 |