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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -1449.252933 |
Energy at 298.15K | -1449.256644 |
HF Energy | -1448.926555 |
Nuclear repulsion energy | 327.322679 |
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 | 3261 | 3112 | 0.82 | |||
2 | A | 3247 | 3099 | 0.72 | |||
3 | A | 3176 | 3032 | 1.01 | |||
4 | A | 1553 | 1483 | 10.50 | |||
5 | A | 1381 | 1318 | 5.63 | |||
6 | A | 1328 | 1268 | 15.51 | |||
7 | A | 1232 | 1176 | 22.57 | |||
8 | A | 1210 | 1155 | 2.96 | |||
9 | A | 1077 | 1028 | 3.14 | |||
10 | A | 943 | 900 | 20.53 | |||
11 | A | 732 | 698 | 20.66 | |||
12 | A | 678 | 648 | 90.87 | |||
13 | A | 615 | 587 | 25.24 | |||
14 | A | 374 | 357 | 8.01 | |||
15 | A | 308 | 294 | 0.40 | |||
16 | A | 236 | 225 | 1.99 | |||
17 | A | 174 | 166 | 5.67 | |||
18 | A | 103 | 98 | 4.66 |
A | B | C |
---|---|---|
0.10865 | 0.04523 | 0.03305 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.628 | -0.873 | 0.426 |
C2 | -0.393 | -0.105 | -0.381 |
Cl3 | 2.376 | -0.346 | -0.095 |
H4 | 0.541 | -0.670 | 1.491 |
H5 | 0.566 | -1.938 | 0.211 |
Cl6 | -2.092 | -0.860 | -0.017 |
Cl7 | -0.418 | 1.714 | 0.081 |
H8 | -0.248 | -0.162 | -1.454 |
C1 | C2 | Cl3 | H4 | H5 | Cl6 | Cl7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5108 | 1.8988 | 1.0873 | 1.0885 | 2.7555 | 2.8118 | 2.1918 | C2 | 1.5108 | 2.7945 | 2.1663 | 2.1515 | 1.8940 | 1.8775 | 1.0843 | Cl3 | 1.8988 | 2.7945 | 2.4462 | 2.4306 | 4.4982 | 3.4755 | 2.9604 | H4 | 1.0873 | 2.1663 | 2.4462 | 1.8020 | 3.0402 | 2.9308 | 3.0899 | H5 | 1.0885 | 2.1515 | 2.4306 | 1.8020 | 2.8768 | 3.7848 | 2.5664 | Cl6 | 2.7555 | 1.8940 | 4.4982 | 3.0402 | 2.8768 | 3.0727 | 2.4398 | Cl7 | 2.8118 | 1.8775 | 3.4755 | 2.9308 | 3.7848 | 3.0727 | 2.4300 | H8 | 2.1918 | 1.0843 | 2.9604 | 3.0899 | 2.5664 | 2.4398 | 2.4300 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl6 | 107.527 | C1 | C2 | Cl7 | 111.713 | |
C1 | C2 | H8 | 114.252 | C2 | C1 | Cl3 | 109.567 | |
C2 | C1 | H4 | 111.957 | C2 | C1 | H5 | 110.683 | |
Cl3 | C1 | H4 | 106.835 | Cl3 | C1 | H5 | 105.685 | |
H4 | C1 | H5 | 111.827 | Cl6 | C2 | Cl7 | 109.119 | |
Cl6 | C2 | H8 | 106.840 | Cl7 | C2 | H8 | 107.203 |