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 | -538.623389 |
Energy at 298.15K | -538.626996 |
HF Energy | -538.432471 |
Nuclear repulsion energy | 94.030748 |
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' | 3185 | 3055 | 3.00 | |||
2 | A' | 3126 | 2999 | 9.98 | |||
3 | A' | 1519 | 1457 | 0.51 | |||
4 | A' | 1483 | 1423 | 3.82 | |||
5 | A' | 1254 | 1203 | 12.39 | |||
6 | A' | 1104 | 1060 | 9.32 | |||
7 | A' | 680 | 652 | 76.93 | |||
8 | A' | 555 | 532 | 26.24 | |||
9 | A' | 304 | 291 | 13.09 | |||
10 | A" | 3286 | 3152 | 3.01 | |||
11 | A" | 3186 | 3056 | 1.18 | |||
12 | A" | 1272 | 1220 | 0.40 | |||
13 | A" | 1068 | 1024 | 0.63 | |||
14 | A" | 791 | 759 | 0.97 | |||
15 | A" | 224 | 215 | 1.07 |
A | B | C |
---|---|---|
1.09510 | 0.19060 | 0.17345 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.457 | 0.826 | 0.000 |
C2 | 0.000 | 0.879 | 0.000 |
Cl3 | 0.700 | -0.842 | 0.000 |
H4 | -1.995 | 0.706 | 0.925 |
H5 | -1.995 | 0.706 | -0.925 |
H6 | 0.416 | 1.334 | -0.890 |
H7 | 0.416 | 1.334 | 0.890 |
C1 | C2 | Cl3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4577 | 2.7262 | 1.0771 | 1.0771 | 2.1352 | 2.1352 | C2 | 1.4577 | 1.8579 | 2.2060 | 2.2060 | 1.0827 | 1.0827 | Cl3 | 2.7262 | 1.8579 | 3.2425 | 3.2425 | 2.3679 | 2.3679 | H4 | 1.0771 | 2.2060 | 3.2425 | 1.8505 | 3.0830 | 2.4922 | H5 | 1.0771 | 2.2060 | 3.2425 | 1.8505 | 2.4922 | 3.0830 | H6 | 2.1352 | 1.0827 | 2.3679 | 3.0830 | 2.4922 | 1.7800 | H7 | 2.1352 | 1.0827 | 2.3679 | 2.4922 | 3.0830 | 1.7800 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 110.026 | C1 | C2 | H6 | 113.561 | |
C1 | C2 | H7 | 113.561 | C2 | C1 | H4 | 120.231 | |
C2 | C1 | H5 | 120.231 | Cl3 | C2 | H6 | 104.135 | |
Cl3 | C2 | H7 | 104.135 | H4 | C1 | H5 | 118.404 |