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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 C5H10 (1-Butene, 2-methyl-)
1A C1
1910171554
InChI=1S/C5H10/c1-4-5(2)3/h2,4H2,1,3H3 INChIKey=MHNNAWXXUZQSNM-UHFFFAOYSA-N
BLYP/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0168 |
1.3357 |
0.0198 |
|
-1.0363 |
1.3207 |
0.0214 |
| H2 |
0.3870 |
1.9088 |
-0.6829 |
|
-0.4168 |
1.9024 |
-0.6835 |
| H3 |
2.0625 |
1.4369 |
-0.3067 |
|
-2.0842 |
1.4061 |
-0.3024 |
| H4 |
0.9149 |
1.8313 |
1.0025 |
|
-0.9391 |
1.8186 |
1.0035 |
| C5 |
-1.9351 |
0.0863 |
-0.3986 |
|
1.9325 |
0.1144 |
-0.4038 |
| H6 |
-1.8972 |
1.1763 |
-0.5528 |
|
1.8782 |
1.2036 |
-0.5588 |
| H7 |
-2.9345 |
-0.1572 |
-0.0040 |
|
2.9365 |
-0.1140 |
-0.0116 |
| H8 |
-1.8306 |
-0.3966 |
-1.3833 |
|
1.8326 |
-0.3709 |
-1.3878 |
| C9 |
-0.8296 |
-0.3989 |
0.5755 |
|
0.8369 |
-0.3861 |
0.5737 |
| H10 |
-0.9497 |
-1.4819 |
0.7454 |
|
0.9733 |
-1.4672 |
0.7441 |
| H11 |
-0.9858 |
0.0919 |
1.5557 |
|
0.9884 |
0.1078 |
1.5530 |
| C12 |
0.5916 |
-0.1206 |
0.0977 |
|
-0.5895 |
-0.1292 |
0.0994 |
| C13 |
1.4317 |
-1.1212 |
-0.2325 |
|
-1.4156 |
-1.1423 |
-0.2278 |
| H14 |
1.1289 |
-2.1702 |
-0.1693 |
|
-1.0974 |
-2.1867 |
-0.1645 |
| H15 |
2.4515 |
-0.9276 |
-0.5766 |
|
-2.4392 |
-0.9640 |
-0.5693 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
H11 |
C12 |
C13 |
H14 |
H15 |
| C1 |
|
1.1040 |
1.1001 |
1.1053 |
3.2326 |
2.9740 |
4.2240 |
3.6163 |
2.5936 |
3.5118 |
2.8136 |
1.5191 |
2.5044 |
3.5128 |
2.7453 |
| H2 |
1.1040 |
| 1.7809 |
1.7679 |
2.9656 |
2.4023 |
3.9701 |
3.2747 |
2.8964 |
3.9146 |
3.1933 |
2.1840 |
3.2365 |
4.1776 |
3.5098 |
| H3 |
1.1001 |
1.7809 |
| 1.7851 |
4.2205 |
3.9759 |
5.2538 |
4.4358 |
3.5373 |
4.3243 |
3.8170 |
2.1801 |
2.6357 |
3.7284 |
2.4114 |
| H4 |
1.1053 |
1.7679 |
1.7851 |
| 3.6237 |
3.2797 |
4.4481 |
4.2654 |
2.8635 |
3.8106 |
2.6352 |
2.1756 |
3.2419 |
4.1750 |
3.5308 |
| C5 |
3.2326 |
2.9656 |
4.2205 |
3.6237 |
|
1.1015 |
1.1018 |
1.1017 |
1.5512 |
2.1769 |
2.1727 |
2.5833 |
3.5805 |
3.8121 |
4.5057 |
| H6 |
2.9740 |
2.4023 |
3.9759 |
3.2797 |
1.1015 |
| 1.7763 |
1.7799 |
2.2122 |
3.1063 |
2.5401 |
2.8809 |
4.0574 |
4.5280 |
4.8310 |
| H7 |
4.2240 |
3.9701 |
5.2538 |
4.4481 |
1.1018 |
1.7763 |
| 1.7828 |
2.1966 |
2.5012 |
2.5085 |
3.5278 |
4.4772 |
4.5377 |
5.4709 |
| H8 |
3.6163 |
3.2747 |
4.4358 |
4.2654 |
1.1017 |
1.7799 |
1.7828 |
| 2.1998 |
2.5466 |
3.0968 |
2.8525 |
3.5343 |
3.6576 |
4.3897 |
| C9 |
2.5936 |
2.8964 |
3.5373 |
2.8635 |
1.5512 |
2.2122 |
2.1966 |
2.1998 |
|
1.1028 |
1.1073 |
1.5250 |
2.5076 |
2.7437 |
3.5175 |
| H10 |
3.5118 |
3.9146 |
4.3243 |
3.8106 |
2.1769 |
3.1063 |
2.5012 |
2.5466 |
1.1028 |
| 1.7706 |
2.1560 |
2.5995 |
2.3730 |
3.6910 |
| H11 |
2.8136 |
3.1933 |
3.8170 |
2.6352 |
2.1727 |
2.5401 |
2.5085 |
3.0968 |
1.1073 |
1.7706 |
| 2.1585 |
3.2424 |
3.5446 |
4.1715 |
| C12 |
1.5191 |
2.1840 |
2.1801 |
2.1756 |
2.5833 |
2.8809 |
3.5278 |
2.8525 |
1.5250 |
2.1560 |
2.1585 |
|
1.3475 |
2.1355 |
2.1366 |
| C13 |
2.5044 |
3.2365 |
2.6357 |
3.2419 |
3.5805 |
4.0574 |
4.4772 |
3.5343 |
2.5076 |
2.5995 |
3.2424 |
1.3475 |
|
1.0936 |
1.0936 |
| H14 |
3.5128 |
4.1776 |
3.7284 |
4.1750 |
3.8121 |
4.5280 |
4.5377 |
3.6576 |
2.7437 |
2.3730 |
3.5446 |
2.1355 |
1.0936 |
| 1.8599 |
| H15 |
2.7453 |
3.5098 |
2.4114 |
3.5308 |
4.5057 |
4.8310 |
5.4709 |
4.3897 |
3.5175 |
3.6910 |
4.1715 |
2.1366 |
1.0936 |
1.8599 |
|
Maximum atom distance is 5.4709Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C12 |
C9 |
116.860 |
|
C1 |
C12 |
C13 |
121.653 |
|
C5 |
C9 |
C12 |
114.225 |
|
C9 |
C12 |
C13 |
121.486 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
107.793 |
|
H2 |
C1 |
H4 |
106.295 |
|
H2 |
C1 |
C12 |
111.756 |
|
H3 |
C1 |
H4 |
108.074 |
|
H3 |
C1 |
C12 |
111.676 |
|
H4 |
C1 |
C12 |
111.005 |
|
C5 |
C9 |
H10 |
109.042 |
|
C5 |
C9 |
H11 |
108.467 |
|
H6 |
C5 |
H7 |
107.455 |
|
H6 |
C5 |
H8 |
107.783 |
|
H6 |
C5 |
C9 |
111.894 |
|
H7 |
C5 |
H8 |
108.016 |
|
H7 |
C5 |
C9 |
110.636 |
|
H8 |
C5 |
C9 |
110.893 |
|
H10 |
C9 |
H11 |
106.474 |
|
H10 |
C9 |
C12 |
109.204 |
|
H11 |
C9 |
C12 |
109.142 |
|
C12 |
C13 |
H14 |
121.698 |
|
C12 |
C13 |
H15 |
121.805 |
|
H14 |
C13 |
H15 |
116.496 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.