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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
B3LYP/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9542 |
-1.8156 |
0.0000 |
|
-1.7544 |
-1.0625 |
0.0000 |
| C2 |
-0.0640 |
-0.8223 |
0.0000 |
|
-0.8169 |
-0.1138 |
0.0000 |
| C3 |
-0.5153 |
0.6320 |
0.0000 |
|
0.6621 |
-0.4760 |
0.0000 |
| C4 |
1.4197 |
-1.1053 |
0.0000 |
|
-1.1894 |
1.3501 |
0.0000 |
| C5 |
-0.0640 |
1.3819 |
1.2665 |
|
1.3832 |
0.0199 |
1.2665 |
| C6 |
-0.0640 |
1.3819 |
-1.2665 |
|
1.3832 |
0.0199 |
-1.2665 |
| H7 |
-0.6507 |
-2.8586 |
0.0000 |
|
-2.8139 |
-0.8229 |
0.0000 |
| H8 |
-2.0236 |
-1.6253 |
0.0000 |
|
-1.4995 |
-2.1185 |
0.0000 |
| H9 |
-1.6115 |
0.6223 |
0.0000 |
|
0.7189 |
-1.5708 |
0.0000 |
| H10 |
1.6158 |
-2.1792 |
0.0000 |
|
-2.2732 |
1.4806 |
0.0000 |
| H11 |
1.9140 |
-0.6775 |
-0.8783 |
|
-0.7924 |
1.8694 |
-0.8783 |
| H12 |
1.9140 |
-0.6775 |
0.8783 |
|
-0.7924 |
1.8694 |
0.8783 |
| H13 |
-0.4941 |
2.3876 |
1.2902 |
|
2.4132 |
-0.3484 |
1.2902 |
| H14 |
-0.3829 |
0.8593 |
2.1722 |
|
0.8809 |
-0.3301 |
2.1722 |
| H15 |
1.0234 |
1.4933 |
1.3070 |
|
1.4284 |
1.1121 |
1.3070 |
| H16 |
-0.4941 |
2.3876 |
-1.2902 |
|
2.4132 |
-0.3484 |
-1.2902 |
| H17 |
-0.3829 |
0.8593 |
-2.1722 |
|
0.8809 |
-0.3301 |
-2.1722 |
| H18 |
1.0234 |
1.4933 |
-1.3070 |
|
1.4284 |
1.1121 |
-1.3070 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3338 |
2.4866 |
2.4779 |
3.5525 |
3.5525 |
1.0863 |
1.0862 |
2.5249 |
2.5956 |
3.2083 |
3.2083 |
4.4207 |
3.4928 |
4.0703 |
4.4207 |
3.4928 |
4.0703 |
| C2 |
1.3338 |
|
1.5227 |
1.5105 |
2.5421 |
2.5421 |
2.1192 |
2.1177 |
2.1169 |
2.1594 |
2.1691 |
2.1691 |
3.4861 |
2.7655 |
2.8727 |
3.4861 |
2.7655 |
2.8727 |
| C3 |
2.4866 |
1.5227 |
| 2.6004 |
1.5395 |
1.5395 |
3.4932 |
2.7148 |
1.0963 |
3.5276 |
2.8961 |
2.8961 |
2.1788 |
2.1881 |
2.1949 |
2.1788 |
2.1881 |
2.1949 |
| C4 |
2.4779 |
1.5105 |
2.6004 |
| 3.1610 |
3.1610 |
2.7131 |
3.4824 |
3.4890 |
1.0916 |
1.0949 |
1.0949 |
4.1866 |
3.4391 |
2.9356 |
4.1866 |
3.4391 |
2.9356 |
| C5 |
3.5525 |
2.5421 |
1.5395 |
3.1610 |
| 2.5330 |
4.4643 |
3.8062 |
2.1391 |
4.1361 |
3.5713 |
2.8818 |
1.0940 |
1.0932 |
1.0938 |
2.7808 |
3.4928 |
2.7960 |
| C6 |
3.5525 |
2.5421 |
1.5395 |
3.1610 |
2.5330 |
| 4.4643 |
3.8062 |
2.1391 |
4.1361 |
2.8818 |
3.5713 |
2.7808 |
3.4928 |
2.7960 |
1.0940 |
1.0932 |
1.0938 |
| H7 |
1.0863 |
2.1192 |
3.4932 |
2.7131 |
4.4643 |
4.4643 |
| 1.8455 |
3.6111 |
2.3662 |
3.4795 |
3.4795 |
5.4048 |
4.3143 |
4.8425 |
5.4048 |
4.3143 |
4.8425 |
| H8 |
1.0862 |
2.1177 |
2.7148 |
3.4824 |
3.8062 |
3.8062 |
1.8455 |
| 2.2850 |
3.6813 |
4.1442 |
4.1442 |
4.4841 |
3.6856 |
4.5517 |
4.4841 |
3.6856 |
4.5517 |
| H9 |
2.5249 |
2.1169 |
1.0963 |
3.4890 |
2.1391 |
2.1391 |
3.6111 |
2.2850 |
| 4.2736 |
3.8588 |
3.8588 |
2.4555 |
2.5068 |
3.0675 |
2.4555 |
2.5068 |
3.0675 |
| H10 |
2.5956 |
2.1594 |
3.5276 |
1.0916 |
4.1361 |
4.1361 |
2.3662 |
3.6813 |
4.2736 |
| 1.7650 |
1.7650 |
5.1934 |
4.2362 |
3.9428 |
5.1934 |
4.2362 |
3.9428 |
| H11 |
3.2083 |
2.1691 |
2.8961 |
1.0949 |
3.5713 |
2.8818 |
3.4795 |
4.1442 |
3.8588 |
1.7650 |
| 1.7566 |
4.4605 |
4.1162 |
3.2064 |
3.9196 |
3.0515 |
2.3852 |
| H12 |
3.2083 |
2.1691 |
2.8961 |
1.0949 |
2.8818 |
3.5713 |
3.4795 |
4.1442 |
3.8588 |
1.7650 |
1.7566 |
| 3.9196 |
3.0515 |
2.3852 |
4.4605 |
4.1162 |
3.2064 |
| H13 |
4.4207 |
3.4861 |
2.1788 |
4.1866 |
1.0940 |
2.7808 |
5.4048 |
4.4841 |
2.4555 |
5.1934 |
4.4605 |
3.9196 |
| 1.7681 |
1.7615 |
2.5803 |
3.7863 |
3.1381 |
| H14 |
3.4928 |
2.7655 |
2.1881 |
3.4391 |
1.0932 |
3.4928 |
4.3143 |
3.6856 |
2.5068 |
4.2362 |
4.1162 |
3.0515 |
1.7681 |
| 1.7686 |
3.7863 |
4.3444 |
3.8058 |
| H15 |
4.0703 |
2.8727 |
2.1949 |
2.9356 |
1.0938 |
2.7960 |
4.8425 |
4.5517 |
3.0675 |
3.9428 |
3.2064 |
2.3852 |
1.7615 |
1.7686 |
| 3.1381 |
3.8058 |
2.6140 |
| H16 |
4.4207 |
3.4861 |
2.1788 |
4.1866 |
2.7808 |
1.0940 |
5.4048 |
4.4841 |
2.4555 |
5.1934 |
3.9196 |
4.4605 |
2.5803 |
3.7863 |
3.1381 |
| 1.7681 |
1.7615 |
| H17 |
3.4928 |
2.7655 |
2.1881 |
3.4391 |
3.4928 |
1.0932 |
4.3143 |
3.6856 |
2.5068 |
4.2362 |
3.0515 |
4.1162 |
3.7863 |
4.3444 |
3.8058 |
1.7681 |
| 1.7686 |
| H18 |
4.0703 |
2.8727 |
2.1949 |
2.9356 |
2.7960 |
1.0938 |
4.8425 |
4.5517 |
3.0675 |
3.9428 |
2.3852 |
3.2064 |
3.1381 |
3.8058 |
2.6140 |
1.7615 |
1.7686 |
|
Maximum atom distance is 5.4048Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.897 |
|
C1 |
C2 |
C4 |
121.065 |
|
C2 |
C3 |
C5 |
112.233 |
|
C2 |
C3 |
C6 |
112.233 |
|
C3 |
C2 |
C4 |
118.037 |
|
C5 |
C3 |
C6 |
110.708 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
121.915 |
|
C2 |
C1 |
H8 |
121.774 |
|
C2 |
C3 |
H9 |
106.730 |
|
C2 |
C4 |
H10 |
111.146 |
|
C2 |
C4 |
H11 |
111.732 |
|
C2 |
C4 |
H12 |
111.732 |
|
C3 |
C5 |
H13 |
110.509 |
|
C3 |
C5 |
H14 |
111.297 |
|
C3 |
C5 |
H15 |
111.805 |
|
C3 |
C6 |
H16 |
110.509 |
|
C3 |
C6 |
H17 |
111.297 |
|
C3 |
C6 |
H18 |
111.805 |
|
C5 |
C3 |
H9 |
107.303 |
|
C6 |
C3 |
H9 |
107.303 |
|
H7 |
C1 |
H8 |
116.311 |
|
H10 |
C4 |
H11 |
107.654 |
|
H10 |
C4 |
H12 |
107.654 |
|
H11 |
C4 |
H12 |
106.682 |
|
H13 |
C5 |
H14 |
107.870 |
|
H13 |
C5 |
H15 |
107.241 |
|
H14 |
C5 |
H15 |
107.937 |
|
H16 |
C6 |
H17 |
107.870 |
|
H16 |
C6 |
H18 |
107.241 |
|
H17 |
C6 |
H18 |
107.937 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.