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 | -1456.692792 |
Energy at 298.15K | -1456.696817 |
HF Energy | -1455.926173 |
Nuclear repulsion energy | 340.877834 |
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 | 3275 | 3051 | 0.47 | |||
2 | A | 3251 | 3028 | 1.04 | |||
3 | A | 3202 | 2983 | 5.63 | |||
4 | A | 1526 | 1421 | 5.79 | |||
5 | A | 1413 | 1316 | 7.89 | |||
6 | A | 1361 | 1268 | 20.94 | |||
7 | A | 1306 | 1217 | 25.12 | |||
8 | A | 1232 | 1148 | 4.18 | |||
9 | A | 1117 | 1041 | 2.12 | |||
10 | A | 993 | 925 | 24.30 | |||
11 | A | 847 | 789 | 20.83 | |||
12 | A | 792 | 738 | 95.87 | |||
13 | A | 711 | 662 | 21.06 | |||
14 | A | 406 | 378 | 6.16 | |||
15 | A | 348 | 325 | 0.93 | |||
16 | A | 267 | 249 | 1.30 | |||
17 | A | 187 | 174 | 3.81 | |||
18 | A | 115 | 107 | 3.24 |
A | B | C |
---|---|---|
0.11793 | 0.04901 | 0.03581 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.668 | -0.823 | 0.402 |
C2 | -0.420 | -0.078 | -0.348 |
Cl3 | 2.294 | -0.305 | -0.096 |
H4 | 0.554 | -0.659 | 1.467 |
H5 | 0.567 | -1.881 | 0.197 |
Cl6 | -1.982 | -0.861 | -0.017 |
Cl7 | -0.452 | 1.642 | 0.079 |
H8 | -0.242 | -0.143 | -1.413 |
C1 | C2 | Cl3 | H4 | H5 | Cl6 | Cl7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5172 | 1.7769 | 1.0833 | 1.0828 | 2.6834 | 2.7261 | 2.1414 | C2 | 1.5172 | 2.7346 | 2.1400 | 2.1263 | 1.7783 | 1.7721 | 1.0816 | Cl3 | 1.7769 | 2.7346 | 2.3652 | 2.3560 | 4.3121 | 3.3701 | 2.8617 | H4 | 1.0833 | 2.1400 | 2.3652 | 1.7626 | 2.9449 | 2.8686 | 3.0319 | H5 | 1.0828 | 2.1263 | 2.3560 | 1.7626 | 2.7534 | 3.6687 | 2.5031 | Cl6 | 2.6834 | 1.7783 | 4.3121 | 2.9449 | 2.7534 | 2.9348 | 2.3433 | Cl7 | 2.7261 | 1.7721 | 3.3701 | 2.8686 | 3.6687 | 2.9348 | 2.3357 | H8 | 2.1414 | 1.0816 | 2.8617 | 3.0319 | 2.5031 | 2.3433 | 2.3357 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl6 | 108.770 | C1 | C2 | Cl7 | 111.714 | |
C1 | C2 | H8 | 109.836 | C2 | C1 | Cl3 | 111.987 | |
C2 | C1 | H4 | 109.630 | C2 | C1 | H5 | 108.579 | |
Cl3 | C1 | H4 | 109.162 | Cl3 | C1 | H5 | 108.500 | |
H4 | C1 | H5 | 108.927 | Cl6 | C2 | Cl7 | 111.505 | |
Cl6 | C2 | H8 | 107.533 | Cl7 | C2 | H8 | 107.384 |