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 | -1915.827598 |
Energy at 298.15K | |
HF Energy | -1914.920898 |
Nuclear repulsion energy | 531.320130 |
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' | 3180 | 2974 | 4.57 | |||
2 | A' | 1494 | 1397 | 4.12 | |||
3 | A' | 1384 | 1294 | 15.63 | |||
4 | A' | 1123 | 1050 | 10.94 | |||
5 | A' | 873 | 816 | 49.53 | |||
6 | A' | 790 | 738 | 97.21 | |||
7 | A' | 570 | 533 | 17.94 | |||
8 | A' | 394 | 368 | 1.70 | |||
9 | A' | 318 | 298 | 1.07 | |||
10 | A' | 249 | 233 | 0.06 | |||
11 | A' | 159 | 149 | 0.60 | |||
12 | A" | 3252 | 3041 | 0.01 | |||
13 | A" | 1279 | 1196 | 10.29 | |||
14 | A" | 1015 | 950 | 50.89 | |||
15 | A" | 765 | 716 | 75.84 | |||
16 | A" | 348 | 326 | 0.69 | |||
17 | A" | 253 | 237 | 0.79 | |||
18 | A" | 118 | 110 | 1.21 |
A | B | C |
---|---|---|
0.06133 | 0.03624 | 0.03429 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.273 | 0.282 | 0.000 |
C2 | -1.249 | 0.372 | 0.000 |
Cl3 | -2.063 | -1.215 | 0.000 |
Cl4 | 0.864 | 1.976 | 0.000 |
Cl5 | 0.864 | -0.549 | 1.460 |
Cl6 | 0.864 | -0.549 | -1.460 |
H7 | -1.560 | 0.906 | 0.890 |
H8 | -1.560 | 0.906 | -0.890 |
C1 | C2 | Cl3 | Cl4 | Cl5 | Cl6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5245 | 2.7747 | 1.7941 | 1.7813 | 1.7813 | 2.1306 | 2.1306 | C2 | 1.5245 | 1.7835 | 2.6531 | 2.7285 | 2.7285 | 1.0837 | 1.0837 | Cl3 | 2.7747 | 1.7835 | 4.3304 | 3.3379 | 3.3379 | 2.3550 | 2.3550 | Cl4 | 1.7941 | 2.6531 | 4.3304 | 2.9174 | 2.9174 | 2.7948 | 2.7948 | Cl5 | 1.7813 | 2.7285 | 3.3379 | 2.9174 | 2.9202 | 2.8839 | 3.6763 | Cl6 | 1.7813 | 2.7285 | 3.3379 | 2.9174 | 2.9202 | 3.6763 | 2.8839 | H7 | 2.1306 | 1.0837 | 2.3550 | 2.7948 | 2.8839 | 3.6763 | 1.7802 | H8 | 2.1306 | 1.0837 | 2.3550 | 2.7948 | 3.6763 | 2.8839 | 1.7802 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 113.795 | C1 | C2 | H7 | 108.366 | |
C1 | C2 | H8 | 108.366 | C2 | C1 | Cl4 | 105.870 | |
C2 | C1 | Cl5 | 111.013 | C2 | C1 | Cl6 | 111.013 | |
Cl3 | C2 | H7 | 107.937 | Cl3 | C2 | H8 | 107.937 | |
Cl4 | C1 | Cl5 | 109.368 | Cl4 | C1 | Cl6 | 109.368 | |
Cl5 | C1 | Cl6 | 110.104 | H7 | C2 | H8 | 110.440 |