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 | -684.574123 |
Energy at 298.15K | -684.577776 |
HF Energy | -684.046429 |
Nuclear repulsion energy | 257.701408 |
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' | 3344 | 3192 | 0.11 | |||
2 | A' | 3322 | 3171 | 1.06 | |||
3 | A' | 3297 | 3147 | 0.33 | |||
4 | A' | 1557 | 1486 | 14.89 | |||
5 | A' | 1466 | 1399 | 34.11 | |||
6 | A' | 1385 | 1322 | 24.84 | |||
7 | A' | 1280 | 1222 | 12.62 | |||
8 | A' | 1180 | 1126 | 27.25 | |||
9 | A' | 1124 | 1073 | 33.63 | |||
10 | A' | 1037 | 989 | 21.92 | |||
11 | A' | 1019 | 972 | 12.81 | |||
12 | A' | 911 | 870 | 5.45 | |||
13 | A' | 890 | 850 | 27.07 | |||
14 | A' | 442 | 422 | 3.73 | |||
15 | A' | 274 | 262 | 0.09 | |||
16 | A" | 823 | 785 | 5.06 | |||
17 | A" | 814 | 777 | 23.97 | |||
18 | A" | 738 | 704 | 69.03 | |||
19 | A" | 626 | 598 | 3.41 | |||
20 | A" | 606 | 578 | 6.52 | |||
21 | A" | 219 | 209 | 2.51 |
A | B | C |
---|---|---|
0.29796 | 0.06643 | 0.05432 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.255 | 0.000 |
C2 | 1.326 | -0.075 | 0.000 |
C3 | 1.376 | -1.528 | 0.000 |
C4 | 0.080 | -1.982 | 0.000 |
O5 | -0.822 | -0.877 | 0.000 |
Cl6 | -0.832 | 1.852 | 0.000 |
H7 | 2.154 | 0.613 | 0.000 |
H8 | 2.265 | -2.138 | 0.000 |
H9 | -0.386 | -2.952 | 0.000 |
C1 | C2 | C3 | C4 | O5 | Cl6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3668 | 2.2524 | 2.2389 | 1.3992 | 1.8005 | 2.1840 | 3.2954 | 3.2300 | C2 | 1.3668 | 1.4539 | 2.2779 | 2.2929 | 2.8937 | 1.0772 | 2.2664 | 3.3472 | C3 | 2.2524 | 1.4539 | 1.3725 | 2.2919 | 4.0374 | 2.2791 | 1.0786 | 2.2644 | C4 | 2.2389 | 2.2779 | 1.3725 | 1.4265 | 3.9411 | 3.3227 | 2.1907 | 1.0756 | O5 | 1.3992 | 2.2929 | 2.2919 | 1.4265 | 2.7290 | 3.3287 | 3.3348 | 2.1199 | Cl6 | 1.8005 | 2.8937 | 4.0374 | 3.9411 | 2.7290 | 3.2333 | 5.0512 | 4.8242 | H7 | 2.1840 | 1.0772 | 2.2791 | 3.3227 | 3.3287 | 3.2333 | 2.7538 | 4.3775 | H8 | 3.2954 | 2.2664 | 1.0786 | 2.1907 | 3.3348 | 5.0512 | 2.7538 | 2.7731 | H9 | 3.2300 | 3.3472 | 2.2644 | 1.0756 | 2.1199 | 4.8242 | 4.3775 | 2.7731 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 105.938 | C1 | C2 | H7 | 126.252 | |
C1 | O5 | C4 | 104.802 | C2 | C1 | O5 | 111.978 | |
C2 | C1 | Cl6 | 131.531 | C2 | C3 | C4 | 107.367 | |
C2 | C3 | H8 | 126.359 | C3 | C2 | H7 | 127.810 | |
C3 | C4 | O5 | 109.915 | C3 | C4 | H9 | 134.977 | |
C4 | C3 | H8 | 126.274 | O5 | C1 | Cl6 | 116.492 | |
O5 | C4 | H9 | 115.108 |