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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C4H8Cl2 (Butane, 1,2-dichloro-)
1A C1
1910171554
InChI=1S/C4H8Cl2/c1-2-4(6)3-5/h4H,2-3H2,1H3 INChIKey=PQBOTZNYFQWRHU-UHFFFAOYSA-N
HF/daug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.8468 |
0.9575 |
1.4990 |
|
-0.9191 |
0.8828 |
1.5023 |
| H2 |
-1.1785 |
-1.7269 |
-0.1553 |
|
1.3227 |
-1.6187 |
-0.1594 |
| H3 |
-0.9953 |
-0.8543 |
1.3620 |
|
1.0722 |
-0.7629 |
1.3579 |
| C4 |
-1.0183 |
-0.7620 |
0.2894 |
|
1.0818 |
-0.6705 |
0.2851 |
| H5 |
0.1703 |
0.0210 |
-1.3064 |
|
-0.1779 |
0.0042 |
-1.3055 |
| Cl6 |
1.5552 |
-1.3716 |
-0.0390 |
|
-1.4308 |
-1.5010 |
-0.0298 |
| C7 |
0.2537 |
-0.1228 |
-0.2416 |
|
-0.2433 |
-0.1447 |
-0.2402 |
| C8 |
0.6482 |
1.1707 |
0.4547 |
|
-0.7448 |
1.1108 |
0.4567 |
| H9 |
2.7372 |
1.2805 |
-0.1249 |
|
-2.8383 |
1.0386 |
-0.1125 |
| H10 |
2.0314 |
2.8143 |
0.3405 |
|
-2.2656 |
2.6285 |
0.3477 |
| H11 |
1.6474 |
2.1144 |
-1.2173 |
|
-1.8302 |
1.9621 |
-1.2112 |
| C12 |
1.8398 |
1.8817 |
-0.1756 |
|
-1.9966 |
1.7152 |
-0.1683 |
| H13 |
-0.2151 |
1.8241 |
0.4222 |
|
0.0586 |
1.8365 |
0.4191 |
| Cl14 |
-2.4601 |
0.2282 |
-0.1246 |
|
2.4305 |
0.4401 |
-0.1372 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
C4 |
H5 |
Cl6 |
C7 |
C8 |
H9 |
H10 |
H11 |
C12 |
H13 |
Cl14 |
| H1 |
| 3.7476 |
2.5874 |
2.8104 |
3.0340 |
2.8795 |
2.1327 |
1.0843 |
2.5129 |
2.4886 |
3.0591 |
2.1551 |
1.7431 |
3.7555 |
| H2 |
3.7476 |
| 1.7599 |
1.0745 |
2.4898 |
2.7591 |
2.1521 |
3.4792 |
4.9374 |
5.5832 |
4.8856 |
4.7046 |
3.7244 |
2.3380 |
| H3 |
2.5874 |
1.7599 |
|
1.0768 |
3.0405 |
2.9556 |
2.1602 |
2.7613 |
4.5497 |
4.8645 |
4.7381 |
4.2294 |
2.9437 |
2.3511 |
| C4 |
2.8104 |
1.0745 |
1.0768 |
| 2.1383 |
2.6650 |
1.5193 |
2.5572 |
4.2950 |
4.7003 |
4.2011 |
3.9210 |
2.7111 |
1.7974 |
| H5 |
3.0340 |
2.4898 |
3.0405 |
2.1383 |
| 2.3373 |
1.0777 |
2.1567 |
3.0937 |
3.7388 |
2.5637 |
2.7438 |
2.5274 |
2.8912 |
| Cl6 |
2.8795 |
2.7591 |
2.9556 |
2.6650 |
2.3373 |
| 1.8150 |
2.7439 |
2.9048 |
4.2299 |
3.6808 |
3.2686 |
3.6822 |
4.3231 |
| C7 |
2.1327 |
2.1521 |
2.1602 |
1.5193 |
1.0777 |
1.8150 |
|
1.5210 |
2.8549 |
3.4822 |
2.8106 |
2.5570 |
2.1097 |
2.7390 |
| C8 |
1.0843 |
3.4792 |
2.7613 |
2.5572 |
2.1567 |
2.7439 |
1.5210 |
| 2.1707 |
2.1512 |
2.1644 |
1.5241 |
1.0832 |
3.2993 |
| H9 |
2.5129 |
4.9374 |
4.5497 |
4.2950 |
3.0937 |
2.9048 |
2.8549 |
2.1707 |
| 1.7514 |
1.7539 |
1.0814 |
3.0514 |
5.3028 |
| H10 |
2.4886 |
5.5832 |
4.8645 |
4.7003 |
3.7388 |
4.2299 |
3.4822 |
2.1512 |
1.7514 |
| 1.7504 |
1.0829 |
2.4564 |
5.2036 |
| H11 |
3.0591 |
4.8856 |
4.7381 |
4.2011 |
2.5637 |
3.6808 |
2.8106 |
2.1644 |
1.7539 |
1.7504 |
|
1.0846 |
2.4983 |
4.6501 |
| C12 |
2.1551 |
4.7046 |
4.2294 |
3.9210 |
2.7438 |
3.2686 |
2.5570 |
1.5241 |
1.0814 |
1.0829 |
1.0846 |
| 2.1409 |
4.6072 |
| H13 |
1.7431 |
3.7244 |
2.9437 |
2.7111 |
2.5274 |
3.6822 |
2.1097 |
1.0832 |
3.0514 |
2.4564 |
2.4983 |
2.1409 |
| 2.8081 |
| Cl14 |
3.7555 |
2.3380 |
2.3511 |
1.7974 |
2.8912 |
4.3231 |
2.7390 |
3.2993 |
5.3028 |
5.2036 |
4.6501 |
4.6072 |
2.8081 |
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Maximum atom distance is 5.5832Å
between atoms H2 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
C7 |
Cl6 |
105.778 |
|
C4 |
C7 |
C8 |
114.513 |
|
Cl6 |
C7 |
C8 |
110.368 |
|
C7 |
C4 |
Cl14 |
111.060 |
|
C7 |
C8 |
C12 |
114.222 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C8 |
C7 |
108.736 |
|
H1 |
C8 |
C12 |
110.290 |
|
H1 |
C8 |
H13 |
107.069 |
|
H2 |
C4 |
H3 |
109.780 |
|
H2 |
C4 |
C7 |
110.975 |
|
H2 |
C4 |
Cl14 |
106.250 |
|
H3 |
C4 |
C7 |
111.489 |
|
H3 |
C4 |
Cl14 |
107.083 |
|
C4 |
C7 |
H5 |
109.671 |
|
H5 |
C7 |
Cl6 |
104.923 |
|
H5 |
C7 |
C8 |
111.031 |
|
C7 |
C8 |
H13 |
107.011 |
|
C8 |
C12 |
H9 |
111.716 |
|
C8 |
C12 |
H10 |
110.060 |
|
C8 |
C12 |
H11 |
111.011 |
|
H9 |
C12 |
H10 |
108.042 |
|
H9 |
C12 |
H11 |
108.150 |
|
H10 |
C12 |
H11 |
107.723 |
|
C12 |
C8 |
H13 |
109.227 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.