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 | -1917.478896 |
Energy at 298.15K | |
HF Energy | -1917.192452 |
Nuclear repulsion energy | 530.181140 |
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' | 3148 | 2994 | 5.09 | 87.60 | 0.05 | 0.10 |
2 | A' | 1484 | 1411 | 6.22 | 6.88 | 0.75 | 0.86 |
3 | A' | 1354 | 1287 | 13.53 | 3.88 | 0.49 | 0.66 |
4 | A' | 1078 | 1025 | 12.08 | 3.31 | 0.24 | 0.39 |
5 | A' | 829 | 789 | 39.39 | 23.25 | 0.44 | 0.62 |
6 | A' | 757 | 720 | 139.58 | 1.26 | 0.14 | 0.25 |
7 | A' | 555 | 528 | 20.45 | 12.22 | 0.07 | 0.13 |
8 | A' | 386 | 367 | 2.04 | 11.12 | 0.15 | 0.26 |
9 | A' | 314 | 299 | 0.98 | 4.34 | 0.72 | 0.84 |
10 | A' | 245 | 233 | 0.04 | 2.71 | 0.63 | 0.77 |
11 | A' | 153 | 146 | 0.61 | 0.65 | 0.61 | 0.76 |
12 | A" | 3222 | 3064 | 0.19 | 50.92 | 0.75 | 0.86 |
13 | A" | 1255 | 1193 | 11.37 | 4.05 | 0.75 | 0.86 |
14 | A" | 996 | 948 | 55.37 | 1.32 | 0.75 | 0.86 |
15 | A" | 727 | 691 | 99.61 | 6.35 | 0.75 | 0.86 |
16 | A" | 342 | 326 | 1.26 | 2.57 | 0.75 | 0.86 |
17 | A" | 247 | 235 | 0.82 | 1.78 | 0.75 | 0.86 |
18 | A" | 109 | 104 | 1.14 | 1.20 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.06109 | 0.03601 | 0.03415 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.274 | 0.280 | 0.000 |
C2 | -1.256 | 0.372 | 0.000 |
Cl3 | -2.078 | -1.209 | 0.000 |
Cl4 | 0.870 | 1.976 | 0.000 |
Cl5 | 0.870 | -0.552 | 1.460 |
Cl6 | 0.870 | -0.552 | -1.460 |
H7 | -1.567 | 0.913 | 0.891 |
H8 | -1.567 | 0.913 | -0.891 |
C1 | C2 | Cl3 | Cl4 | Cl5 | Cl6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5324 | 2.7832 | 1.7977 | 1.7829 | 1.7829 | 2.1406 | 2.1406 | C2 | 1.5324 | 1.7825 | 2.6624 | 2.7394 | 2.7394 | 1.0874 | 1.0874 | Cl3 | 2.7832 | 1.7825 | 4.3395 | 3.3542 | 3.3542 | 2.3574 | 2.3574 | Cl4 | 1.7977 | 2.6624 | 4.3395 | 2.9191 | 2.9191 | 2.8037 | 2.8037 | Cl5 | 1.7829 | 2.7394 | 3.3542 | 2.9191 | 2.9201 | 2.8994 | 3.6891 | Cl6 | 1.7829 | 2.7394 | 3.3542 | 2.9191 | 2.9201 | 3.6891 | 2.8994 | H7 | 2.1406 | 1.0874 | 2.3574 | 2.8037 | 2.8994 | 3.6891 | 1.7819 | H8 | 2.1406 | 1.0874 | 2.3574 | 2.8037 | 3.6891 | 2.8994 | 1.7819 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 113.985 | C1 | C2 | H7 | 108.397 | |
C1 | C2 | H8 | 108.397 | C2 | C1 | Cl4 | 105.891 | |
C2 | C1 | Cl5 | 111.219 | C2 | C1 | Cl6 | 111.219 | |
Cl3 | C2 | H7 | 107.996 | Cl3 | C2 | H8 | 107.996 | |
Cl4 | C1 | Cl5 | 109.225 | Cl4 | C1 | Cl6 | 109.225 | |
Cl5 | C1 | Cl6 | 109.953 | H7 | C2 | H8 | 110.044 |