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 | -54.418886 |
Energy at 298.15K | |
HF Energy | -53.901717 |
Nuclear repulsion energy | 106.172842 |
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' | 3264 | 3186 | 0.73 | |||
2 | A' | 3235 | 3157 | 0.24 | |||
3 | A' | 3214 | 3137 | 2.90 | |||
4 | A' | 1518 | 1481 | 10.59 | |||
5 | A' | 1442 | 1407 | 58.97 | |||
6 | A' | 1353 | 1321 | 7.85 | |||
7 | A' | 1221 | 1191 | 12.77 | |||
8 | A' | 1150 | 1122 | 48.54 | |||
9 | A' | 1107 | 1081 | 31.21 | |||
10 | A' | 1030 | 1005 | 20.25 | |||
11 | A' | 991 | 967 | 25.77 | |||
12 | A' | 875 | 854 | 6.56 | |||
13 | A' | 862 | 841 | 23.02 | |||
14 | A' | 452 | 442 | 1.95 | |||
15 | A' | 285 | 278 | 0.50 | |||
16 | A" | 703 | 686 | 71.76 | |||
17 | A" | 631 | 616 | 32.82 | |||
18 | A" | 606 | 591 | 6.61 | |||
19 | A" | 539 | 526 | 11.20 | |||
20 | A" | 185 | 181 | 3.56 | |||
21 | A" | 371i | 362i | 4.17 |
A | B | C |
---|---|---|
0.29032 | 0.06567 | 0.05355 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.275 | 0.000 |
C2 | 1.351 | -0.073 | 0.000 |
C3 | 1.391 | -1.541 | 0.000 |
C4 | 0.072 | -1.997 | 0.000 |
O5 | -0.826 | -0.879 | 0.000 |
Cl6 | -0.843 | 1.857 | 0.000 |
H7 | 2.189 | 0.617 | 0.000 |
H8 | 2.282 | -2.163 | 0.000 |
H9 | -0.412 | -2.967 | 0.000 |
C1 | C2 | C3 | C4 | O5 | Cl6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3952 | 2.2870 | 2.2729 | 1.4186 | 1.7928 | 2.2155 | 3.3389 | 3.2674 | C2 | 1.3952 | 1.4683 | 2.3104 | 2.3213 | 2.9223 | 1.0856 | 2.2876 | 3.3882 | C3 | 2.2870 | 1.4683 | 1.3956 | 2.3134 | 4.0663 | 2.3009 | 1.0866 | 2.2982 | C4 | 2.2729 | 2.3104 | 1.3956 | 1.4340 | 3.9610 | 3.3639 | 2.2161 | 1.0835 | O5 | 1.4186 | 2.3213 | 2.3134 | 1.4340 | 2.7356 | 3.3655 | 3.3625 | 2.1286 | Cl6 | 1.7928 | 2.9223 | 4.0663 | 3.9610 | 2.7356 | 3.2757 | 5.0915 | 4.8428 | H7 | 2.2155 | 1.0856 | 2.3009 | 3.3639 | 3.3655 | 3.2757 | 2.7817 | 4.4280 | H8 | 3.3389 | 2.2876 | 1.0866 | 2.2161 | 3.3625 | 5.0915 | 2.7817 | 2.8108 | H9 | 3.2674 | 3.3882 | 2.2982 | 1.0835 | 2.1286 | 4.8428 | 4.4280 | 2.8108 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 105.983 | C1 | C2 | H7 | 126.073 | |
C1 | O5 | C4 | 105.641 | C2 | C1 | O5 | 111.166 | |
C2 | C1 | Cl6 | 132.491 | C2 | C3 | C4 | 107.532 | |
C2 | C3 | H8 | 126.468 | C3 | C2 | H7 | 127.944 | |
C3 | C4 | O5 | 109.678 | C3 | C4 | H9 | 135.583 | |
C4 | C3 | H8 | 126.000 | O5 | C1 | Cl6 | 116.343 | |
O5 | C4 | H9 | 114.739 |