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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 C6H12 (2,3-dimethylbut-1-ene)
1A' C2
1910171554
InChI=1S/C6H12/c1-5(2)6(3)4/h6H,1H2,2-4H3 INChIKey=OWWIWYDDISJUMY-UHFFFAOYSA-N
mPW1PW91/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9485 |
-1.8103 |
0.0000 |
|
-1.7511 |
-1.0539 |
0.0000 |
| C2 |
-0.0638 |
-0.8162 |
0.0000 |
|
-0.8110 |
-0.1119 |
0.0000 |
| C3 |
-0.5167 |
0.6285 |
0.0000 |
|
0.6580 |
-0.4787 |
0.0000 |
| C4 |
1.4135 |
-1.0925 |
0.0000 |
|
-1.1742 |
1.3465 |
0.0000 |
| C5 |
-0.0638 |
1.3728 |
1.2600 |
|
1.3742 |
0.0175 |
1.2600 |
| C6 |
-0.0638 |
1.3728 |
-1.2600 |
|
1.3742 |
0.0175 |
-1.2600 |
| H7 |
-0.6385 |
-2.8501 |
0.0000 |
|
-2.8074 |
-0.8058 |
0.0000 |
| H8 |
-2.0171 |
-1.6216 |
0.0000 |
|
-1.4995 |
-2.1094 |
0.0000 |
| H9 |
-1.6128 |
0.6145 |
0.0000 |
|
0.7087 |
-1.5736 |
0.0000 |
| H10 |
1.6108 |
-2.1659 |
0.0000 |
|
-2.2573 |
1.4800 |
0.0000 |
| H11 |
1.9047 |
-0.6607 |
-0.8780 |
|
-0.7721 |
1.8623 |
-0.8780 |
| H12 |
1.9047 |
-0.6607 |
0.8780 |
|
-0.7721 |
1.8623 |
0.8780 |
| H13 |
-0.4881 |
2.3805 |
1.2818 |
|
2.4052 |
-0.3466 |
1.2818 |
| H14 |
-0.3832 |
0.8498 |
2.1649 |
|
0.8710 |
-0.3323 |
2.1649 |
| H15 |
1.0247 |
1.4767 |
1.2953 |
|
1.4135 |
1.1102 |
1.2953 |
| H16 |
-0.4881 |
2.3805 |
-1.2818 |
|
2.4052 |
-0.3466 |
-1.2818 |
| H17 |
-0.3832 |
0.8498 |
-2.1649 |
|
0.8710 |
-0.3323 |
-2.1649 |
| H18 |
1.0247 |
1.4767 |
-1.2953 |
|
1.4135 |
1.1102 |
-1.2953 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3308 |
2.4767 |
2.4687 |
3.5359 |
3.5359 |
1.0851 |
1.0851 |
2.5141 |
2.5839 |
3.1990 |
3.1990 |
4.4066 |
3.4760 |
4.0467 |
4.4066 |
3.4760 |
4.0467 |
| C2 |
1.3308 |
|
1.5141 |
1.5029 |
2.5257 |
2.5257 |
2.1136 |
2.1128 |
2.1086 |
2.1508 |
2.1610 |
2.1610 |
3.4702 |
2.7504 |
2.8495 |
3.4702 |
2.7504 |
2.8495 |
| C3 |
2.4767 |
1.5141 |
| 2.5861 |
1.5319 |
1.5319 |
3.4808 |
2.7044 |
1.0961 |
3.5122 |
2.8803 |
2.8803 |
2.1710 |
2.1803 |
2.1848 |
2.1710 |
2.1803 |
2.1848 |
| C4 |
2.4687 |
1.5029 |
2.5861 |
| 3.1381 |
3.1381 |
2.7018 |
3.4712 |
3.4745 |
1.0913 |
1.0949 |
1.0949 |
4.1619 |
3.4187 |
2.9034 |
4.1619 |
3.4187 |
2.9034 |
| C5 |
3.5359 |
2.5257 |
1.5319 |
3.1381 |
| 2.5200 |
4.4442 |
3.7907 |
2.1359 |
4.1127 |
3.5470 |
2.8558 |
1.0937 |
1.0929 |
1.0940 |
2.7670 |
3.4793 |
2.7794 |
| C6 |
3.5359 |
2.5257 |
1.5319 |
3.1381 |
2.5200 |
| 4.4442 |
3.7907 |
2.1359 |
4.1127 |
2.8558 |
3.5470 |
2.7670 |
3.4793 |
2.7794 |
1.0937 |
1.0929 |
1.0940 |
| H7 |
1.0851 |
2.1136 |
3.4808 |
2.7018 |
4.4442 |
4.4442 |
| 1.8466 |
3.5990 |
2.3511 |
3.4688 |
3.4688 |
5.3875 |
4.2944 |
4.8130 |
5.3875 |
4.2944 |
4.8130 |
| H8 |
1.0851 |
2.1128 |
2.7044 |
3.4712 |
3.7907 |
3.7907 |
1.8466 |
| 2.2723 |
3.6685 |
4.1322 |
4.1322 |
4.4719 |
3.6694 |
4.5309 |
4.4719 |
3.6694 |
4.5309 |
| H9 |
2.5141 |
2.1086 |
1.0961 |
3.4745 |
2.1359 |
2.1359 |
3.5990 |
2.2723 |
| 4.2570 |
3.8431 |
3.8431 |
2.4549 |
2.5008 |
3.0622 |
2.4549 |
2.5008 |
3.0622 |
| H10 |
2.5839 |
2.1508 |
3.5122 |
1.0913 |
4.1127 |
4.1127 |
2.3511 |
3.6685 |
4.2570 |
| 1.7672 |
1.7672 |
5.1690 |
4.2140 |
3.9102 |
5.1690 |
4.2140 |
3.9102 |
| H11 |
3.1990 |
2.1610 |
2.8803 |
1.0949 |
3.5470 |
2.8558 |
3.4688 |
4.1322 |
3.8431 |
1.7672 |
| 1.7561 |
4.4316 |
4.0958 |
3.1727 |
3.8907 |
3.0285 |
2.3488 |
| H12 |
3.1990 |
2.1610 |
2.8803 |
1.0949 |
2.8558 |
3.5470 |
3.4688 |
4.1322 |
3.8431 |
1.7672 |
1.7561 |
| 3.8907 |
3.0285 |
2.3488 |
4.4316 |
4.0958 |
3.1727 |
| H13 |
4.4066 |
3.4702 |
2.1710 |
4.1619 |
1.0937 |
2.7670 |
5.3875 |
4.4719 |
2.4549 |
5.1690 |
4.4316 |
3.8907 |
| 1.7703 |
1.7623 |
2.5636 |
3.7728 |
3.1220 |
| H14 |
3.4760 |
2.7504 |
2.1803 |
3.4187 |
1.0929 |
3.4793 |
4.2944 |
3.6694 |
2.5008 |
4.2140 |
4.0958 |
3.0285 |
1.7703 |
| 1.7695 |
3.7728 |
4.3298 |
3.7879 |
| H15 |
4.0467 |
2.8495 |
2.1848 |
2.9034 |
1.0940 |
2.7794 |
4.8130 |
4.5309 |
3.0622 |
3.9102 |
3.1727 |
2.3488 |
1.7623 |
1.7695 |
| 3.1220 |
3.7879 |
2.5907 |
| H16 |
4.4066 |
3.4702 |
2.1710 |
4.1619 |
2.7670 |
1.0937 |
5.3875 |
4.4719 |
2.4549 |
5.1690 |
3.8907 |
4.4316 |
2.5636 |
3.7728 |
3.1220 |
| 1.7703 |
1.7623 |
| H17 |
3.4760 |
2.7504 |
2.1803 |
3.4187 |
3.4793 |
1.0929 |
4.2944 |
3.6694 |
2.5008 |
4.2140 |
3.0285 |
4.0958 |
3.7728 |
4.3298 |
3.7879 |
1.7703 |
| 1.7695 |
| H18 |
4.0467 |
2.8495 |
2.1848 |
2.9034 |
2.7794 |
1.0940 |
4.8130 |
4.5309 |
3.0622 |
3.9102 |
2.3488 |
3.1727 |
3.1220 |
3.7879 |
2.5907 |
1.7623 |
1.7695 |
|
Maximum atom distance is 5.3875Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.922 |
|
C1 |
C2 |
C4 |
121.074 |
|
C2 |
C3 |
C5 |
112.032 |
|
C2 |
C3 |
C6 |
112.032 |
|
C3 |
C2 |
C4 |
118.004 |
|
C5 |
C3 |
C6 |
110.673 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
121.727 |
|
C2 |
C1 |
H8 |
121.653 |
|
C2 |
C3 |
H9 |
106.676 |
|
C2 |
C4 |
H10 |
111.011 |
|
C2 |
C4 |
H11 |
111.621 |
|
C2 |
C4 |
H12 |
111.621 |
|
C3 |
C5 |
H13 |
110.446 |
|
C3 |
C5 |
H14 |
111.231 |
|
C3 |
C5 |
H15 |
111.524 |
|
C3 |
C6 |
H16 |
110.446 |
|
C3 |
C6 |
H17 |
111.231 |
|
C3 |
C6 |
H18 |
111.524 |
|
C5 |
C3 |
H9 |
107.570 |
|
C6 |
C3 |
H9 |
107.570 |
|
H7 |
C1 |
H8 |
116.620 |
|
H10 |
C4 |
H11 |
107.869 |
|
H10 |
C4 |
H12 |
107.869 |
|
H11 |
C4 |
H12 |
106.636 |
|
H13 |
C5 |
H14 |
108.123 |
|
H13 |
C5 |
H15 |
107.331 |
|
H14 |
C5 |
H15 |
108.030 |
|
H16 |
C6 |
H17 |
108.123 |
|
H16 |
C6 |
H18 |
107.331 |
|
H17 |
C6 |
H18 |
108.030 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.