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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 (2-Butene, 2-methyl-)
1A' CS
1910171554
InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3 INChIKey=BKOOMYPCSUNDGP-UHFFFAOYSA-N
PBEPBE/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.5040 |
0.4899 |
0.0000 |
|
0.3408 |
-1.5446 |
0.0000 |
| H2 |
-1.9642 |
-0.5048 |
0.0000 |
|
-0.6941 |
-1.9056 |
0.0000 |
| H3 |
-1.8782 |
1.0365 |
0.8815 |
|
0.8481 |
-1.9704 |
0.8815 |
| H4 |
-1.8782 |
1.0365 |
-0.8815 |
|
0.8481 |
-1.9704 |
-0.8815 |
| C5 |
0.2667 |
-2.0932 |
0.0000 |
|
-2.0572 |
0.4698 |
0.0000 |
| H6 |
0.6479 |
-2.6345 |
-0.8813 |
|
-2.5587 |
0.9020 |
-0.8813 |
| H7 |
0.6479 |
-2.6345 |
0.8813 |
|
-2.5587 |
0.9020 |
0.8813 |
| H8 |
-0.8264 |
-2.1858 |
0.0000 |
|
-2.2560 |
-0.6090 |
0.0000 |
| C9 |
0.7381 |
-0.6712 |
0.0000 |
|
-0.5959 |
0.8001 |
0.0000 |
| H10 |
1.8271 |
-0.5468 |
0.0000 |
|
-0.3658 |
1.8718 |
0.0000 |
| C11 |
0.0000 |
0.4529 |
0.0000 |
|
0.4507 |
-0.0442 |
0.0000 |
| C12 |
0.6588 |
1.8071 |
0.0000 |
|
1.8628 |
0.4792 |
0.0000 |
| H13 |
1.7538 |
1.7281 |
0.0000 |
|
1.8910 |
1.5767 |
0.0000 |
| H14 |
0.3563 |
2.3961 |
0.8820 |
|
2.4194 |
0.1206 |
0.8820 |
| H15 |
0.3563 |
2.3961 |
-0.8820 |
|
2.4194 |
0.1206 |
-0.8820 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
C11 |
C12 |
H13 |
H14 |
H15 |
| C1 |
|
1.0960 |
1.1026 |
1.1026 |
3.1318 |
3.8948 |
3.8948 |
2.7602 |
2.5249 |
3.4887 |
1.5044 |
2.5323 |
3.4851 |
2.8057 |
2.8057 |
| H2 |
1.0960 |
| 1.7776 |
1.7776 |
2.7387 |
3.4836 |
3.4836 |
2.0299 |
2.7075 |
3.7916 |
2.1853 |
3.4964 |
4.3370 |
3.8181 |
3.8181 |
| H3 |
1.1026 |
1.7776 |
| 1.7630 |
3.8952 |
4.7922 |
4.4562 |
3.5024 |
3.2463 |
4.1247 |
2.1553 |
2.7942 |
3.8009 |
2.6156 |
3.1546 |
| H4 |
1.1026 |
1.7776 |
1.7630 |
| 3.8952 |
4.4562 |
4.7922 |
3.5024 |
3.2463 |
4.1247 |
2.1553 |
2.7942 |
3.8009 |
3.1546 |
2.6156 |
| C5 |
3.1318 |
2.7387 |
3.8952 |
3.8952 |
|
1.1022 |
1.1022 |
1.0970 |
1.4981 |
2.1969 |
2.5600 |
3.9200 |
4.1004 |
4.5760 |
4.5760 |
| H6 |
3.8948 |
3.4836 |
4.7922 |
4.4562 |
1.1022 |
| 1.7626 |
1.7752 |
2.1539 |
2.5546 |
3.2754 |
4.5282 |
4.5860 |
5.3387 |
5.0391 |
| H7 |
3.8948 |
3.4836 |
4.4562 |
4.7922 |
1.1022 |
1.7626 |
| 1.7752 |
2.1539 |
2.5546 |
3.2754 |
4.5282 |
4.5860 |
5.0391 |
5.3387 |
| H8 |
2.7602 |
2.0299 |
3.5024 |
3.5024 |
1.0970 |
1.7752 |
1.7752 |
| 2.1776 |
3.1189 |
2.7651 |
4.2602 |
4.6878 |
4.8136 |
4.8136 |
| C9 |
2.5249 |
2.7075 |
3.2463 |
3.2463 |
1.4981 |
2.1539 |
2.1539 |
2.1776 |
|
1.0961 |
1.3448 |
2.4796 |
2.6054 |
3.2144 |
3.2144 |
| H10 |
3.4887 |
3.7916 |
4.1247 |
4.1247 |
2.1969 |
2.5546 |
2.5546 |
3.1189 |
1.0961 |
| 2.0827 |
2.6279 |
2.2760 |
3.4061 |
3.4061 |
| C11 |
1.5044 |
2.1853 |
2.1553 |
2.1553 |
2.5600 |
3.2754 |
3.2754 |
2.7651 |
1.3448 |
2.0827 |
|
1.5059 |
2.1684 |
2.1635 |
2.1635 |
| C12 |
2.5323 |
3.4964 |
2.7942 |
2.7942 |
3.9200 |
4.5282 |
4.5282 |
4.2602 |
2.4796 |
2.6279 |
1.5059 |
|
1.0979 |
1.1029 |
1.1029 |
| H13 |
3.4851 |
4.3370 |
3.8009 |
3.8009 |
4.1004 |
4.5860 |
4.5860 |
4.6878 |
2.6054 |
2.2760 |
2.1684 |
1.0979 |
| 1.7825 |
1.7825 |
| H14 |
2.8057 |
3.8181 |
2.6156 |
3.1546 |
4.5760 |
5.3387 |
5.0391 |
4.8136 |
3.2144 |
3.4061 |
2.1635 |
1.1029 |
1.7825 |
| 1.7641 |
| H15 |
2.8057 |
3.8181 |
3.1546 |
2.6156 |
4.5760 |
5.0391 |
5.3387 |
4.8136 |
3.2144 |
3.4061 |
2.1635 |
1.1029 |
1.7825 |
1.7641 |
|
Maximum atom distance is 5.3387Å
between atoms H6 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C11 |
C9 |
124.702 |
|
C1 |
C11 |
C12 |
114.530 |
|
C5 |
C9 |
C11 |
128.369 |
|
C9 |
C11 |
C12 |
120.768 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
107.896 |
|
H2 |
C1 |
H4 |
107.896 |
|
H2 |
C1 |
C11 |
113.420 |
|
H3 |
C1 |
H4 |
106.156 |
|
H3 |
C1 |
C11 |
110.580 |
|
H4 |
C1 |
C11 |
110.580 |
|
C5 |
C9 |
H10 |
114.860 |
|
H6 |
C5 |
H7 |
106.171 |
|
H6 |
C5 |
H8 |
107.644 |
|
H6 |
C5 |
C9 |
110.937 |
|
H7 |
C5 |
H8 |
107.644 |
|
H7 |
C5 |
C9 |
110.937 |
|
H8 |
C5 |
C9 |
113.183 |
|
H10 |
C9 |
C11 |
116.771 |
|
C11 |
C12 |
H13 |
111.813 |
|
C11 |
C12 |
H14 |
111.115 |
|
C11 |
C12 |
H15 |
111.115 |
|
H13 |
C12 |
H14 |
108.181 |
|
H13 |
C12 |
H15 |
108.181 |
|
H14 |
C12 |
H15 |
106.209 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.