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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 CH2CHCH2CH3 (1-Butene)
1A C1
1910171554
InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3 INChIKey=VXNZUUAINFGPBY-UHFFFAOYSA-N
B3LYPultrafine/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7317 |
-0.2409 |
-0.2960 |
|
1.7322 |
-0.3129 |
-0.2141 |
| C2 |
0.5406 |
0.5154 |
0.3125 |
|
0.5405 |
0.5794 |
0.1662 |
| C3 |
-0.7225 |
-0.3015 |
0.3326 |
|
-0.7243 |
-0.2013 |
0.3979 |
| C4 |
-1.8662 |
0.0225 |
-0.2772 |
|
-1.8651 |
-0.0501 |
-0.2809 |
| H5 |
-0.6702 |
-1.2447 |
0.8939 |
|
-0.6762 |
-0.9611 |
1.1902 |
| H6 |
1.5364 |
-0.5071 |
-1.3477 |
|
1.5402 |
-0.8492 |
-1.1578 |
| H7 |
2.6488 |
0.3692 |
-0.2622 |
|
2.6505 |
0.2832 |
-0.3401 |
| H8 |
1.9327 |
-1.1770 |
0.2523 |
|
1.9292 |
-1.0695 |
0.5645 |
| H9 |
0.7975 |
0.8057 |
1.3491 |
|
0.7943 |
1.1348 |
1.0892 |
| H10 |
0.3651 |
1.4537 |
-0.2415 |
|
0.3691 |
1.3366 |
-0.6182 |
| H11 |
-1.9649 |
0.9504 |
-0.8504 |
|
-1.9597 |
0.6920 |
-1.0808 |
| H12 |
-2.7467 |
-0.6232 |
-0.2249 |
|
-2.7472 |
-0.6576 |
-0.0622 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5366 |
2.5341 |
3.6076 |
2.8623 |
1.1023 |
1.1020 |
1.1033 |
2.1620 |
2.1777 |
3.9232 |
4.4952 |
| C2 |
1.5366 |
|
1.5043 |
2.5265 |
2.2141 |
2.1894 |
2.1900 |
2.1922 |
1.1067 |
1.1036 |
2.7962 |
3.5201 |
| C3 |
2.5341 |
1.5043 |
|
1.3361 |
1.0988 |
2.8228 |
3.4884 |
2.7969 |
2.1376 |
2.1431 |
2.1238 |
2.1241 |
| C4 |
3.6076 |
2.5265 |
1.3361 |
| 2.0994 |
3.6061 |
4.5283 |
4.0188 |
3.2178 |
2.6511 |
1.0952 |
1.0931 |
| H5 |
2.8623 |
2.2141 |
1.0988 |
2.0994 |
| 3.2308 |
3.8674 |
2.6817 |
2.5623 |
3.1051 |
3.0882 |
2.4392 |
| H6 |
1.1023 |
2.1894 |
2.8228 |
3.6061 |
3.2308 |
| 1.7843 |
1.7793 |
3.0890 |
2.5377 |
3.8249 |
4.4293 |
| H7 |
1.1020 |
2.1900 |
3.4884 |
4.5283 |
3.8674 |
1.7843 |
| 1.7800 |
2.4928 |
2.5282 |
4.6872 |
5.4861 |
| H8 |
1.1033 |
2.1922 |
2.7969 |
4.0188 |
2.6817 |
1.7793 |
1.7800 |
| 2.5343 |
3.1019 |
4.5752 |
4.7361 |
| H9 |
2.1620 |
1.1067 |
2.1376 |
3.2178 |
2.5623 |
3.0890 |
2.4928 |
2.5343 |
| 1.7711 |
3.5340 |
4.1329 |
| H10 |
2.1777 |
1.1036 |
2.1431 |
2.6511 |
3.1051 |
2.5377 |
2.5282 |
3.1019 |
1.7711 |
| 2.4602 |
3.7412 |
| H11 |
3.9232 |
2.7962 |
2.1238 |
1.0952 |
3.0882 |
3.8249 |
4.6872 |
4.5752 |
3.5340 |
2.4602 |
| 1.8652 |
| H12 |
4.4952 |
3.5201 |
2.1241 |
1.0931 |
2.4392 |
4.4293 |
5.4861 |
4.7361 |
4.1329 |
3.7412 |
1.8652 |
|
Maximum atom distance is 5.4861Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.881 |
|
C2 |
C3 |
C4 |
125.518 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
108.665 |
|
C1 |
C2 |
H10 |
110.058 |
|
C2 |
C1 |
H6 |
111.058 |
|
C2 |
C1 |
H7 |
111.125 |
|
C2 |
C1 |
H8 |
111.225 |
|
C2 |
C3 |
H5 |
115.664 |
|
C3 |
C2 |
H9 |
108.954 |
|
C3 |
C2 |
H10 |
109.566 |
|
C3 |
C4 |
H11 |
121.429 |
|
C3 |
C4 |
H12 |
121.631 |
|
C4 |
C3 |
H5 |
118.815 |
|
H6 |
C1 |
H7 |
108.085 |
|
H6 |
C1 |
H8 |
107.555 |
|
H7 |
C1 |
H8 |
107.629 |
|
H9 |
C2 |
H10 |
106.506 |
|
H11 |
C4 |
H12 |
116.939 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.