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 | -573.688725 |
Energy at 298.15K | -573.693739 |
HF Energy | -573.243280 |
Nuclear repulsion energy | 141.808666 |
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 | 3214 | 3074 | 13.98 | |||
2 | A | 3162 | 3025 | 5.32 | |||
3 | A | 3147 | 3010 | 2.62 | |||
4 | A | 3131 | 2995 | 5.46 | |||
5 | A | 3094 | 2959 | 11.75 | |||
6 | A | 1703 | 1629 | 1.25 | |||
7 | A | 1555 | 1488 | 5.90 | |||
8 | A | 1519 | 1452 | 4.64 | |||
9 | A | 1368 | 1308 | 0.16 | |||
10 | A | 1346 | 1287 | 25.38 | |||
11 | A | 1272 | 1217 | 0.28 | |||
12 | A | 1150 | 1100 | 1.27 | |||
13 | A | 1025 | 981 | 15.85 | |||
14 | A | 971 | 928 | 42.25 | |||
15 | A | 939 | 898 | 7.79 | |||
16 | A | 932 | 891 | 2.58 | |||
17 | A | 754 | 721 | 49.68 | |||
18 | A | 597 | 571 | 5.91 | |||
19 | A | 416 | 398 | 0.98 | |||
20 | A | 294 | 282 | 3.63 | |||
21 | A | 96 | 92 | 0.54 |
A | B | C |
---|---|---|
0.70181 | 0.09114 | 0.08825 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 2.243 | -0.197 | -0.308 |
C2 | 1.141 | -0.136 | 0.453 |
C3 | -0.039 | 0.759 | 0.137 |
Cl4 | -1.553 | -0.243 | -0.115 |
H5 | 2.347 | 0.390 | -1.221 |
H6 | 3.084 | -0.838 | -0.049 |
H7 | 1.047 | -0.740 | 1.356 |
H8 | -0.263 | 1.443 | 0.960 |
H9 | 0.127 | 1.325 | -0.785 |
C1 | C2 | C3 | Cl4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3411 | 2.5138 | 3.8016 | 1.0907 | 1.0886 | 2.1205 | 3.2529 | 2.6499 | C2 | 1.3411 | 1.5139 | 2.7552 | 2.1297 | 2.1262 | 1.0904 | 2.1732 | 2.1667 | C3 | 2.5138 | 1.5139 | 1.8331 | 2.7701 | 3.5122 | 2.2159 | 1.0941 | 1.0943 | Cl4 | 3.8016 | 2.7552 | 1.8331 | 4.1034 | 4.6757 | 3.0284 | 2.3800 | 2.3937 | H5 | 1.0907 | 2.1297 | 2.7701 | 4.1034 | 1.8511 | 3.1003 | 3.5611 | 2.4481 | H6 | 1.0886 | 2.1262 | 3.5122 | 4.6757 | 1.8511 | 2.4769 | 4.1744 | 3.7368 | H7 | 2.1205 | 1.0904 | 2.2159 | 3.0284 | 3.1003 | 2.4769 | 2.5763 | 3.1133 | H8 | 3.2529 | 2.1732 | 1.0941 | 2.3800 | 3.5611 | 4.1744 | 2.5763 | 1.7920 | H9 | 2.6499 | 2.1667 | 1.0943 | 2.3937 | 2.4481 | 3.7368 | 3.1133 | 1.7920 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 123.288 | C1 | C2 | H7 | 121.064 | |
C2 | C1 | H5 | 121.943 | C2 | C1 | H6 | 121.767 | |
C2 | C3 | Cl4 | 110.447 | C2 | C3 | H8 | 111.867 | |
C2 | C3 | H9 | 111.325 | C3 | C2 | H7 | 115.647 | |
Cl4 | C3 | H8 | 106.026 | Cl4 | C3 | H9 | 106.988 | |
H5 | C1 | H6 | 116.290 | H8 | C3 | H9 | 109.942 |