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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH2CHCH2CH3 (1-Butene)
1A C1
1910171554
InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3 INChIKey=VXNZUUAINFGPBY-UHFFFAOYSA-N
MP2=FULL/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.6988 |
-0.2570 |
-0.2938 |
|
1.6995 |
-0.3331 |
-0.1975 |
| C2 |
0.5382 |
0.5303 |
0.2997 |
|
0.5380 |
0.5948 |
0.1322 |
| C3 |
-0.7073 |
-0.2824 |
0.3549 |
|
-0.7092 |
-0.1647 |
0.4193 |
| C4 |
-1.8374 |
0.0105 |
-0.2828 |
|
-1.8363 |
-0.0725 |
-0.2812 |
| H5 |
-0.6650 |
-1.1869 |
0.9496 |
|
-0.6709 |
-0.8536 |
1.2546 |
| H6 |
1.4738 |
-0.5547 |
-1.3151 |
|
1.4780 |
-0.9188 |
-1.0865 |
| H7 |
2.6111 |
0.3345 |
-0.3009 |
|
2.6128 |
0.2295 |
-0.3749 |
| H8 |
1.8863 |
-1.1596 |
0.2843 |
|
1.8831 |
-1.0251 |
0.6219 |
| H9 |
0.8049 |
0.8552 |
1.3064 |
|
0.8013 |
1.2022 |
0.9993 |
| H10 |
0.3555 |
1.4293 |
-0.2888 |
|
0.3592 |
1.2802 |
-0.6961 |
| H11 |
-1.9169 |
0.9022 |
-0.8867 |
|
-1.9117 |
0.6014 |
-1.1217 |
| H12 |
-2.7033 |
-0.6284 |
-0.2167 |
|
-2.7036 |
-0.6630 |
-0.0333 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5228 |
2.4921 |
3.5463 |
2.8281 |
1.0873 |
1.0873 |
1.0882 |
2.1439 |
2.1558 |
3.8429 |
4.4184 |
| C2 |
1.5228 |
|
1.4882 |
2.5006 |
2.1952 |
2.1587 |
2.1670 |
2.1618 |
1.0910 |
1.0899 |
2.7519 |
3.4809 |
| C3 |
2.4921 |
1.4882 |
|
1.3302 |
1.0834 |
2.7605 |
3.4383 |
2.7389 |
2.1181 |
2.1151 |
2.0995 |
2.1049 |
| C4 |
3.5463 |
2.5006 |
1.3302 |
| 2.0801 |
3.5141 |
4.4603 |
3.9442 |
3.1970 |
2.6119 |
1.0800 |
1.0781 |
| H5 |
2.8281 |
2.1952 |
1.0834 |
2.0801 |
| 3.1785 |
3.8224 |
2.6368 |
2.5414 |
3.0691 |
3.0502 |
2.4139 |
| H6 |
1.0873 |
2.1587 |
2.7605 |
3.5141 |
3.1785 |
| 1.7643 |
1.7590 |
3.0508 |
2.4980 |
3.7152 |
4.3198 |
| H7 |
1.0873 |
2.1670 |
3.4383 |
4.4603 |
3.8224 |
1.7643 |
| 1.7607 |
2.4732 |
2.5072 |
4.6008 |
5.4016 |
| H8 |
1.0882 |
2.1618 |
2.7389 |
3.9442 |
2.6368 |
1.7590 |
1.7607 |
| 2.5047 |
3.0617 |
4.4818 |
4.6474 |
| H9 |
2.1439 |
1.0910 |
2.1181 |
3.1970 |
2.5414 |
3.0508 |
2.4732 |
2.5047 |
| 1.7539 |
3.4957 |
4.1023 |
| H10 |
2.1558 |
1.0899 |
2.1151 |
2.6119 |
3.0691 |
2.4980 |
2.5072 |
3.0617 |
1.7539 |
| 2.4081 |
3.6873 |
| H11 |
3.8429 |
2.7519 |
2.0995 |
1.0800 |
3.0502 |
3.7152 |
4.6008 |
4.4818 |
3.4957 |
2.4081 |
| 1.8467 |
| H12 |
4.4184 |
3.4809 |
2.1049 |
1.0781 |
2.4139 |
4.3198 |
5.4016 |
4.6474 |
4.1023 |
3.6873 |
1.8467 |
|
Maximum atom distance is 5.4016Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.716 |
|
C2 |
C3 |
C4 |
124.960 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
109.103 |
|
C1 |
C2 |
H10 |
110.107 |
|
C2 |
C1 |
H6 |
110.483 |
|
C2 |
C1 |
H7 |
111.149 |
|
C2 |
C1 |
H8 |
110.682 |
|
C2 |
C3 |
H5 |
116.336 |
|
C3 |
C2 |
H9 |
109.453 |
|
C3 |
C2 |
H10 |
109.279 |
|
C3 |
C4 |
H11 |
120.821 |
|
C3 |
C4 |
H12 |
121.499 |
|
C4 |
C3 |
H5 |
118.694 |
|
H6 |
C1 |
H7 |
108.447 |
|
H6 |
C1 |
H8 |
107.908 |
|
H7 |
C1 |
H8 |
108.064 |
|
H9 |
C2 |
H10 |
107.068 |
|
H11 |
C4 |
H12 |
117.680 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.