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 | -613.645442 |
Energy at 298.15K | -613.651410 |
HF Energy | -613.036844 |
Nuclear repulsion energy | 159.607502 |
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' | 3860 | 3668 | 29.29 | |||
2 | A' | 3145 | 2989 | 16.70 | |||
3 | A' | 3061 | 2909 | 36.79 | |||
4 | A' | 1569 | 1491 | 1.53 | |||
5 | A' | 1529 | 1453 | 5.08 | |||
6 | A' | 1496 | 1422 | 1.30 | |||
7 | A' | 1356 | 1289 | 0.28 | |||
8 | A' | 1268 | 1205 | 67.50 | |||
9 | A' | 1106 | 1051 | 81.98 | |||
10 | A' | 1061 | 1009 | 11.33 | |||
11 | A' | 819 | 778 | 67.56 | |||
12 | A' | 402 | 382 | 3.70 | |||
13 | A' | 256 | 244 | 10.44 | |||
14 | A" | 3219 | 3059 | 7.98 | |||
15 | A" | 3114 | 2960 | 37.94 | |||
16 | A" | 1343 | 1277 | 0.03 | |||
17 | A" | 1245 | 1183 | 0.28 | |||
18 | A" | 1108 | 1053 | 5.65 | |||
19 | A" | 826 | 785 | 0.05 | |||
20 | A" | 220 | 209 | 141.14 | |||
21 | A" | 137 | 130 | 26.99 |
A | B | C |
---|---|---|
0.98580 | 0.08228 | 0.07819 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.961 | -0.563 | 0.000 |
C2 | 0.000 | 0.606 | 0.000 |
Cl3 | -1.683 | 0.017 | 0.000 |
O4 | 2.259 | 0.011 | 0.000 |
H5 | 0.788 | -1.181 | 0.890 |
H6 | 0.788 | -1.181 | -0.890 |
H7 | 0.146 | 1.216 | 0.890 |
H8 | 0.146 | 1.216 | -0.890 |
H9 | 2.905 | -0.699 | 0.000 |
C1 | C2 | Cl3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5138 | 2.7074 | 1.4191 | 1.0969 | 1.0969 | 2.1499 | 2.1499 | 1.9484 | C2 | 1.5138 | 1.7835 | 2.3362 | 2.1462 | 2.1462 | 1.0889 | 1.0889 | 3.1849 | Cl3 | 2.7074 | 1.7835 | 3.9423 | 2.8868 | 2.8868 | 2.3620 | 2.3620 | 4.6438 | O4 | 1.4191 | 2.3362 | 3.9423 | 2.0917 | 2.0917 | 2.5900 | 2.5900 | 0.9601 | H5 | 1.0969 | 2.1462 | 2.8868 | 2.0917 | 1.7796 | 2.4813 | 3.0537 | 2.3461 | H6 | 1.0969 | 2.1462 | 2.8868 | 2.0917 | 1.7796 | 3.0537 | 2.4813 | 2.3461 | H7 | 2.1499 | 1.0889 | 2.3620 | 2.5900 | 2.4813 | 3.0537 | 1.7803 | 3.4743 | H8 | 2.1499 | 1.0889 | 2.3620 | 2.5900 | 3.0537 | 2.4813 | 1.7803 | 3.4743 | H9 | 1.9484 | 3.1849 | 4.6438 | 0.9601 | 2.3461 | 2.3461 | 3.4743 | 3.4743 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 110.117 | C1 | C2 | H7 | 110.316 | |
C1 | C2 | H8 | 110.316 | C1 | O4 | H9 | 108.411 | |
C2 | C1 | O4 | 105.558 | C2 | C1 | H5 | 109.555 | |
C2 | C1 | H6 | 109.555 | Cl3 | C2 | H7 | 108.186 | |
Cl3 | C2 | H8 | 108.186 | O4 | C1 | H5 | 111.847 | |
O4 | C1 | H6 | 111.847 | H5 | C1 | H6 | 108.431 | |
H7 | C2 | H8 | 109.665 |