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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
HF/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.5259 |
0.4666 |
0.0000 |
|
0.3050 |
-1.5663 |
0.0000 |
| H2 |
-1.9592 |
-0.5257 |
0.0000 |
|
-0.7272 |
-1.8937 |
0.0000 |
| H3 |
-1.8907 |
0.9970 |
0.8768 |
|
0.7944 |
-1.9843 |
0.8768 |
| H4 |
-1.8907 |
0.9970 |
-0.8768 |
|
0.7944 |
-1.9843 |
-0.8768 |
| C5 |
0.2982 |
-2.0982 |
0.0000 |
|
-2.0557 |
0.5154 |
0.0000 |
| H6 |
0.6882 |
-2.6113 |
-0.8767 |
|
-2.5253 |
0.9567 |
-0.8767 |
| H7 |
0.6882 |
-2.6113 |
0.8767 |
|
-2.5253 |
0.9567 |
0.8767 |
| H8 |
-0.7800 |
-2.2025 |
0.0000 |
|
-2.2718 |
-0.5460 |
0.0000 |
| C9 |
0.7454 |
-0.6453 |
0.0000 |
|
-0.5640 |
0.8086 |
0.0000 |
| H10 |
1.8224 |
-0.5237 |
0.0000 |
|
-0.3308 |
1.8671 |
0.0000 |
| C11 |
0.0000 |
0.4390 |
0.0000 |
|
0.4366 |
-0.0458 |
0.0000 |
| C12 |
0.6392 |
1.8273 |
0.0000 |
|
1.8840 |
0.4452 |
0.0000 |
| H13 |
1.7220 |
1.7616 |
0.0000 |
|
1.9316 |
1.5289 |
0.0000 |
| H14 |
0.3291 |
2.3912 |
0.8772 |
|
2.4125 |
0.0780 |
0.8772 |
| H15 |
0.3291 |
2.3912 |
-0.8772 |
|
2.4125 |
0.0780 |
-0.8772 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
C11 |
C12 |
H13 |
H14 |
H15 |
| C1 |
|
1.0828 |
1.0877 |
1.0877 |
3.1474 |
3.8916 |
3.8916 |
2.7714 |
2.5289 |
3.4917 |
1.5262 |
2.5572 |
3.4966 |
2.8133 |
2.8133 |
| H2 |
1.0828 |
| 1.7584 |
1.7584 |
2.7512 |
3.4824 |
3.4824 |
2.0499 |
2.7073 |
3.7817 |
2.1839 |
3.5055 |
4.3340 |
3.8098 |
3.8098 |
| H3 |
1.0877 |
1.7584 |
| 1.7535 |
3.8911 |
4.7691 |
4.4351 |
3.4984 |
3.2271 |
4.1071 |
2.1575 |
2.8033 |
3.7954 |
2.6213 |
3.1540 |
| H4 |
1.0877 |
1.7584 |
1.7535 |
| 3.8911 |
4.4351 |
4.7691 |
3.4984 |
3.2271 |
4.1071 |
2.1575 |
2.8033 |
3.7954 |
3.1540 |
2.6213 |
| C5 |
3.1474 |
2.7512 |
3.8911 |
3.8911 |
|
1.0881 |
1.0881 |
1.0833 |
1.5202 |
2.1914 |
2.5547 |
3.9403 |
4.1141 |
4.5744 |
4.5744 |
| H6 |
3.8916 |
3.4824 |
4.7691 |
4.4351 |
1.0881 |
| 1.7535 |
1.7582 |
2.1534 |
2.5324 |
3.2475 |
4.5246 |
4.5782 |
5.3131 |
5.0153 |
| H7 |
3.8916 |
3.4824 |
4.4351 |
4.7691 |
1.0881 |
1.7535 |
| 1.7582 |
2.1534 |
2.5324 |
3.2475 |
4.5246 |
4.5782 |
5.0153 |
5.3131 |
| H8 |
2.7714 |
2.0499 |
3.4984 |
3.4984 |
1.0833 |
1.7582 |
1.7582 |
| 2.1798 |
3.0969 |
2.7542 |
4.2724 |
4.6876 |
4.8064 |
4.8064 |
| C9 |
2.5289 |
2.7073 |
3.2271 |
3.2271 |
1.5202 |
2.1534 |
2.1534 |
2.1798 |
|
1.0839 |
1.3157 |
2.4749 |
2.5975 |
3.1879 |
3.1879 |
| H10 |
3.4917 |
3.7817 |
4.1071 |
4.1071 |
2.1914 |
2.5324 |
2.5324 |
3.0969 |
1.0839 |
| 2.0611 |
2.6320 |
2.2876 |
3.3906 |
3.3906 |
| C11 |
1.5262 |
2.1839 |
2.1575 |
2.1575 |
2.5547 |
3.2475 |
3.2475 |
2.7542 |
1.3157 |
2.0611 |
|
1.5284 |
2.1713 |
2.1654 |
2.1654 |
| C12 |
2.5572 |
3.5055 |
2.8033 |
2.8033 |
3.9403 |
4.5246 |
4.5246 |
4.2724 |
2.4749 |
2.6320 |
1.5284 |
|
1.0848 |
1.0879 |
1.0879 |
| H13 |
3.4966 |
4.3340 |
3.7954 |
3.7954 |
4.1141 |
4.5782 |
4.5782 |
4.6876 |
2.5975 |
2.2876 |
2.1713 |
1.0848 |
| 1.7623 |
1.7623 |
| H14 |
2.8133 |
3.8098 |
2.6213 |
3.1540 |
4.5744 |
5.3131 |
5.0153 |
4.8064 |
3.1879 |
3.3906 |
2.1654 |
1.0879 |
1.7623 |
| 1.7543 |
| H15 |
2.8133 |
3.8098 |
3.1540 |
2.6213 |
4.5744 |
5.0153 |
5.3131 |
4.8064 |
3.1879 |
3.3906 |
2.1654 |
1.0879 |
1.7623 |
1.7543 |
|
Maximum atom distance is 5.3131Å
between atoms H6 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C11 |
C9 |
125.548 |
|
C1 |
C11 |
C12 |
113.682 |
|
C5 |
C9 |
C11 |
128.386 |
|
C9 |
C11 |
C12 |
120.771 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
108.219 |
|
H2 |
C1 |
H4 |
108.219 |
|
H2 |
C1 |
C11 |
112.550 |
|
H3 |
C1 |
H4 |
107.432 |
|
H3 |
C1 |
C11 |
110.129 |
|
H4 |
C1 |
C11 |
110.129 |
|
C5 |
C9 |
H10 |
113.542 |
|
H6 |
C5 |
H7 |
107.368 |
|
H6 |
C5 |
H8 |
108.140 |
|
H6 |
C5 |
C9 |
110.197 |
|
H7 |
C5 |
H8 |
108.140 |
|
H7 |
C5 |
C9 |
110.197 |
|
H8 |
C5 |
C9 |
112.627 |
|
H10 |
C9 |
C11 |
118.072 |
|
C11 |
C12 |
H13 |
111.248 |
|
C11 |
C12 |
H14 |
110.586 |
|
C11 |
C12 |
H15 |
110.586 |
|
H13 |
C12 |
H14 |
108.415 |
|
H13 |
C12 |
H15 |
108.415 |
|
H14 |
C12 |
H15 |
107.473 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.