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 | -688.498391 |
Energy at 298.15K | -688.502206 |
HF Energy | -687.595948 |
Nuclear repulsion energy | 265.364624 |
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' | 3321 | 3172 | 0.23 | |||
2 | A' | 3305 | 3157 | 0.54 | |||
3 | A' | 3285 | 3138 | 1.81 | |||
4 | A' | 1647 | 1573 | 16.52 | |||
5 | A' | 1557 | 1487 | 61.02 | |||
6 | A' | 1434 | 1370 | 18.08 | |||
7 | A' | 1285 | 1227 | 64.92 | |||
8 | A' | 1243 | 1187 | 20.77 | |||
9 | A' | 1177 | 1124 | 9.48 | |||
10 | A' | 1116 | 1066 | 17.65 | |||
11 | A' | 1039 | 992 | 21.97 | |||
12 | A' | 952 | 909 | 27.38 | |||
13 | A' | 905 | 864 | 1.06 | |||
14 | A' | 506 | 483 | 3.07 | |||
15 | A' | 317 | 303 | 0.47 | |||
16 | A" | 844 | 806 | 1.19 | |||
17 | A" | 791 | 756 | 18.06 | |||
18 | A" | 751 | 717 | 57.80 | |||
19 | A" | 628 | 600 | 10.41 | |||
20 | A" | 583 | 557 | 1.74 | |||
21 | A" | 224 | 214 | 2.35 |
A | B | C |
---|---|---|
0.30891 | 0.07155 | 0.05810 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.264 | 0.000 |
C2 | 1.307 | -0.106 | 0.000 |
C3 | 1.284 | -1.549 | 0.000 |
C4 | -0.027 | -1.904 | 0.000 |
O5 | -0.829 | -0.800 | 0.000 |
Cl6 | -0.736 | 1.805 | 0.000 |
H7 | 2.161 | 0.553 | 0.000 |
H8 | 2.133 | -2.218 | 0.000 |
H9 | -0.543 | -2.852 | 0.000 |
C1 | C2 | C3 | C4 | O5 | Cl6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3583 | 2.2220 | 2.1689 | 1.3490 | 1.7076 | 2.1805 | 3.2723 | 3.1630 | C2 | 1.3583 | 1.4428 | 2.2390 | 2.2453 | 2.7974 | 1.0791 | 2.2670 | 3.3103 | C3 | 2.2220 | 1.4428 | 1.3589 | 2.2416 | 3.9154 | 2.2772 | 1.0802 | 2.2438 | C4 | 2.1689 | 2.2390 | 1.3589 | 1.3643 | 3.7767 | 3.2904 | 2.1825 | 1.0785 | O5 | 1.3490 | 2.2453 | 2.2416 | 1.3643 | 2.6072 | 3.2818 | 3.2830 | 2.0715 | Cl6 | 1.7076 | 2.7974 | 3.9154 | 3.7767 | 2.6072 | 3.1562 | 4.9406 | 4.6612 | H7 | 2.1805 | 1.0791 | 2.2772 | 3.2904 | 3.2818 | 3.1562 | 2.7702 | 4.3475 | H8 | 3.2723 | 2.2670 | 1.0802 | 2.1825 | 3.2830 | 4.9406 | 2.7702 | 2.7493 | H9 | 3.1630 | 3.3103 | 2.2438 | 1.0785 | 2.0715 | 4.6612 | 4.3475 | 2.7493 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 104.938 | C1 | C2 | H7 | 126.539 | |
C1 | O5 | C4 | 106.133 | C2 | C1 | O5 | 112.065 | |
C2 | C1 | Cl6 | 131.349 | C2 | C3 | C4 | 106.059 | |
C2 | C3 | H8 | 127.347 | C3 | C2 | H7 | 128.524 | |
C3 | C4 | O5 | 110.806 | C3 | C4 | H9 | 133.702 | |
C4 | C3 | H8 | 126.594 | O5 | C1 | Cl6 | 116.586 | |
O5 | C4 | H9 | 115.492 |