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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 CH3CHClCH2CH3 (Butane, 2-chloro-)
1A C1
1910171554
InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3 INChIKey=BSPCSKHALVHRSR-UHFFFAOYSA-N
MP3=FULL/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3437 |
1.4443 |
-0.0097 |
|
1.5587 |
1.2090 |
-0.0229 |
| H2 |
-1.5097 |
1.4498 |
-1.0851 |
|
1.7223 |
1.1773 |
-1.0982 |
| H3 |
-2.2839 |
1.2141 |
0.4841 |
|
2.4500 |
0.8351 |
0.4737 |
| H4 |
-1.0226 |
2.4392 |
0.2984 |
|
1.4023 |
2.2455 |
0.2755 |
| C5 |
-0.2723 |
0.4339 |
0.3584 |
|
0.3389 |
0.3878 |
0.3544 |
| H6 |
-0.1339 |
0.4090 |
1.4371 |
|
0.1995 |
0.3959 |
1.4332 |
| Cl7 |
-0.8552 |
-1.2257 |
-0.0697 |
|
0.6466 |
-1.3480 |
-0.0574 |
| C8 |
1.0588 |
0.7086 |
-0.3235 |
|
-0.9312 |
0.8667 |
-0.3309 |
| H9 |
1.3191 |
1.7449 |
-0.0959 |
|
-1.0210 |
1.9335 |
-0.1134 |
| H10 |
0.9188 |
0.6444 |
-1.4033 |
|
-0.8045 |
0.7704 |
-1.4100 |
| C11 |
2.1918 |
-0.2107 |
0.1178 |
|
-2.1970 |
0.1461 |
0.1186 |
| H12 |
2.3443 |
-0.1469 |
1.1949 |
|
-2.3361 |
0.2440 |
1.1949 |
| H13 |
1.9763 |
-1.2462 |
-0.1332 |
|
-2.1513 |
-0.9130 |
-0.1223 |
| H14 |
3.1222 |
0.0724 |
-0.3706 |
|
-3.0702 |
0.5706 |
-0.3730 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
Cl7 |
C8 |
H9 |
H10 |
C11 |
H12 |
H13 |
H14 |
| C1 |
|
1.0882 |
1.0867 |
1.0898 |
1.5180 |
2.1514 |
2.7150 |
2.5321 |
2.6810 |
2.7751 |
3.9057 |
4.1933 |
4.2751 |
4.6858 |
| H2 |
1.0882 |
| 1.7656 |
1.7693 |
2.1557 |
3.0557 |
2.9356 |
2.7796 |
3.0112 |
2.5782 |
4.2314 |
4.7540 |
4.5085 |
4.8848 |
| H3 |
1.0867 |
1.7656 |
| 1.7681 |
2.1613 |
2.4857 |
2.8811 |
3.4758 |
3.6877 |
3.7609 |
4.7112 |
4.8762 |
4.9582 |
5.5910 |
| H4 |
1.0898 |
1.7693 |
1.7681 |
| 2.1419 |
2.4916 |
3.6871 |
2.7774 |
2.4740 |
3.1443 |
4.1697 |
4.3390 |
4.7710 |
4.8196 |
| C5 |
1.5180 |
2.1557 |
2.1613 |
2.1419 |
|
1.0878 |
1.8103 |
1.5206 |
2.1113 |
2.1370 |
2.5583 |
2.8077 |
2.8497 |
3.4907 |
| H6 |
2.1514 |
3.0557 |
2.4857 |
2.4916 |
1.0878 |
| 2.3374 |
2.1476 |
2.4992 |
3.0384 |
2.7447 |
2.5513 |
3.1079 |
3.7394 |
| Cl7 |
2.7150 |
2.9356 |
2.8811 |
3.6871 |
1.8103 |
2.3374 |
| 2.7330 |
3.6814 |
2.9022 |
3.2171 |
3.6055 |
2.8323 |
4.1947 |
| C8 |
2.5321 |
2.7796 |
3.4758 |
2.7774 |
1.5206 |
2.1476 |
2.7330 |
|
1.0925 |
1.0908 |
1.5243 |
2.1656 |
2.1678 |
2.1598 |
| H9 |
2.6810 |
3.0112 |
3.6877 |
2.4740 |
2.1113 |
2.4992 |
3.6814 |
1.0925 |
| 1.7552 |
2.1521 |
2.5092 |
3.0627 |
2.4747 |
| H10 |
2.7751 |
2.5782 |
3.7609 |
3.1443 |
2.1370 |
3.0384 |
2.9022 |
1.0908 |
1.7552 |
| 2.1600 |
3.0674 |
2.5111 |
2.4997 |
| C11 |
3.9057 |
4.2314 |
4.7112 |
4.1697 |
2.5583 |
2.7447 |
3.2171 |
1.5243 |
2.1521 |
2.1600 |
|
1.0897 |
1.0871 |
1.0883 |
| H12 |
4.1933 |
4.7540 |
4.8762 |
4.3390 |
2.8077 |
2.5513 |
3.6055 |
2.1656 |
2.5092 |
3.0674 |
1.0897 |
| 1.7629 |
1.7618 |
| H13 |
4.2751 |
4.5085 |
4.9582 |
4.7710 |
2.8497 |
3.1079 |
2.8323 |
2.1678 |
3.0627 |
2.5111 |
1.0871 |
1.7629 |
| 1.7630 |
| H14 |
4.6858 |
4.8848 |
5.5910 |
4.8196 |
3.4907 |
3.7394 |
4.1947 |
2.1598 |
2.4747 |
2.4997 |
1.0883 |
1.7618 |
1.7630 |
|
Maximum atom distance is 5.5910Å
between atoms H3 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
Cl7 |
109.002 |
|
C1 |
C5 |
C8 |
112.880 |
|
C5 |
C8 |
C11 |
114.321 |
|
Cl7 |
C5 |
C8 |
109.963 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
110.209 |
|
H2 |
C1 |
H3 |
108.555 |
|
H2 |
C1 |
H4 |
108.649 |
|
H2 |
C1 |
C5 |
110.526 |
|
H3 |
C1 |
H4 |
108.653 |
|
H3 |
C1 |
C5 |
111.064 |
|
H4 |
C1 |
C5 |
109.338 |
|
C5 |
C8 |
H9 |
106.647 |
|
C5 |
C8 |
H10 |
108.722 |
|
H6 |
C5 |
Cl7 |
104.747 |
|
H6 |
C5 |
C8 |
109.723 |
|
C8 |
C11 |
H12 |
110.787 |
|
C8 |
C11 |
H13 |
111.117 |
|
C8 |
C11 |
H14 |
110.406 |
|
H9 |
C8 |
H10 |
107.019 |
|
H9 |
C8 |
C11 |
109.553 |
|
H10 |
C8 |
C11 |
110.275 |
|
H12 |
C11 |
H13 |
108.166 |
|
H12 |
C11 |
H14 |
107.985 |
|
H13 |
C11 |
H14 |
108.273 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.