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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
BLYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9652 |
-1.8581 |
0.0000 |
|
-1.7918 |
-1.0833 |
0.0000 |
| C2 |
-0.0665 |
-0.8451 |
0.0000 |
|
-0.8390 |
-0.1210 |
0.0000 |
| C3 |
-0.5388 |
0.6480 |
0.0000 |
|
0.6815 |
-0.4958 |
0.0000 |
| C4 |
1.4593 |
-1.1241 |
0.0000 |
|
-1.2161 |
1.3835 |
0.0000 |
| C5 |
-0.0665 |
1.4141 |
1.2984 |
|
1.4154 |
0.0252 |
1.2984 |
| C6 |
-0.0665 |
1.4141 |
-1.2984 |
|
1.4154 |
0.0252 |
-1.2984 |
| H7 |
-0.6514 |
-2.9165 |
0.0000 |
|
-2.8683 |
-0.8387 |
0.0000 |
| H8 |
-2.0532 |
-1.6717 |
0.0000 |
|
-1.5354 |
-2.1570 |
0.0000 |
| H9 |
-1.6531 |
0.6388 |
0.0000 |
|
0.7444 |
-1.6083 |
0.0000 |
| H10 |
1.6538 |
-2.2145 |
0.0000 |
|
-2.3169 |
1.5071 |
0.0000 |
| H11 |
1.9452 |
-0.6819 |
-0.8958 |
|
-0.8064 |
1.8970 |
-0.8958 |
| H12 |
1.9452 |
-0.6819 |
0.8958 |
|
-0.8064 |
1.8970 |
0.8958 |
| H13 |
-0.4914 |
2.4383 |
1.3089 |
|
2.4650 |
-0.3326 |
1.3089 |
| H14 |
-0.4078 |
0.8830 |
2.2097 |
|
0.9075 |
-0.3498 |
2.2097 |
| H15 |
1.0380 |
1.4961 |
1.3311 |
|
1.4258 |
1.1327 |
1.3311 |
| H16 |
-0.4914 |
2.4383 |
-1.3089 |
|
2.4650 |
-0.3326 |
-1.3089 |
| H17 |
-0.4078 |
0.8830 |
-2.2097 |
|
0.9075 |
-0.3498 |
-2.2097 |
| H18 |
1.0380 |
1.4961 |
-1.3311 |
|
1.4258 |
1.1327 |
-1.3311 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3542 |
2.5420 |
2.5331 |
3.6332 |
3.6332 |
1.1040 |
1.1039 |
2.5899 |
2.6432 |
3.2643 |
3.2643 |
4.5162 |
3.5647 |
4.1274 |
4.5162 |
3.5647 |
4.1274 |
| C2 |
1.3542 |
|
1.5660 |
1.5510 |
2.6057 |
2.6057 |
2.1525 |
2.1518 |
2.1724 |
2.1988 |
2.2081 |
2.2081 |
3.5601 |
2.8259 |
2.9108 |
3.5601 |
2.8259 |
2.9108 |
| C3 |
2.5420 |
1.5660 |
| 2.6707 |
1.5798 |
1.5798 |
3.5663 |
2.7702 |
1.1143 |
3.6058 |
2.9566 |
2.9566 |
2.2182 |
2.2261 |
2.2311 |
2.2182 |
2.2261 |
2.2311 |
| C4 |
2.5331 |
1.5510 |
2.6707 |
| 3.2336 |
3.2336 |
2.7691 |
3.5549 |
3.5770 |
1.1076 |
1.1109 |
1.1109 |
4.2671 |
3.5210 |
2.9690 |
4.2671 |
3.5210 |
2.9690 |
| C5 |
3.6332 |
2.6057 |
1.5798 |
3.2336 |
| 2.5968 |
4.5588 |
3.8929 |
2.1919 |
4.2204 |
3.6407 |
2.9330 |
1.1089 |
1.1086 |
1.1080 |
2.8333 |
3.5645 |
2.8532 |
| C6 |
3.6332 |
2.6057 |
1.5798 |
3.2336 |
2.5968 |
| 4.5588 |
3.8929 |
2.1919 |
4.2204 |
2.9330 |
3.6407 |
2.8333 |
3.5645 |
2.8532 |
1.1089 |
1.1086 |
1.1080 |
| H7 |
1.1040 |
2.1525 |
3.5663 |
2.7691 |
4.5588 |
4.5588 |
| 1.8747 |
3.6937 |
2.4098 |
3.5409 |
3.5409 |
5.5148 |
4.4022 |
4.9089 |
5.5148 |
4.4022 |
4.9089 |
| H8 |
1.1039 |
2.1518 |
2.7702 |
3.5549 |
3.8929 |
3.8929 |
1.8747 |
| 2.3448 |
3.7466 |
4.2154 |
4.2154 |
4.5874 |
3.7572 |
4.6220 |
4.5874 |
3.7572 |
4.6220 |
| H9 |
2.5899 |
2.1724 |
1.1143 |
3.5770 |
2.1919 |
2.1919 |
3.6937 |
2.3448 |
| 4.3677 |
3.9363 |
3.9363 |
2.5102 |
2.5482 |
3.1224 |
2.5102 |
2.5482 |
3.1224 |
| H10 |
2.6432 |
2.1988 |
3.6058 |
1.1076 |
4.2204 |
4.2204 |
2.4098 |
3.7466 |
4.3677 |
| 1.7989 |
1.7989 |
5.2880 |
4.3276 |
3.9900 |
5.2880 |
4.3276 |
3.9900 |
| H11 |
3.2643 |
2.2081 |
2.9566 |
1.1109 |
3.6407 |
2.9330 |
3.5409 |
4.2154 |
3.9363 |
1.7989 |
| 1.7915 |
4.5313 |
4.1988 |
3.2443 |
3.9804 |
3.1164 |
2.3993 |
| H12 |
3.2643 |
2.2081 |
2.9566 |
1.1109 |
2.9330 |
3.6407 |
3.5409 |
4.2154 |
3.9363 |
1.7989 |
1.7915 |
| 3.9804 |
3.1164 |
2.3993 |
4.5313 |
4.1988 |
3.2443 |
| H13 |
4.5162 |
3.5601 |
2.2182 |
4.2671 |
1.1089 |
2.8333 |
5.5148 |
4.5874 |
2.5102 |
5.2880 |
4.5313 |
3.9804 |
| 1.7993 |
1.7964 |
2.6177 |
3.8479 |
3.1931 |
| H14 |
3.5647 |
2.8259 |
2.2261 |
3.5210 |
1.1086 |
3.5645 |
4.4022 |
3.7572 |
2.5482 |
4.3276 |
4.1988 |
3.1164 |
1.7993 |
| 1.7995 |
3.8479 |
4.4195 |
3.8735 |
| H15 |
4.1274 |
2.9108 |
2.2311 |
2.9690 |
1.1080 |
2.8532 |
4.9089 |
4.6220 |
3.1224 |
3.9900 |
3.2443 |
2.3993 |
1.7964 |
1.7995 |
| 3.1931 |
3.8735 |
2.6622 |
| H16 |
4.5162 |
3.5601 |
2.2182 |
4.2671 |
2.8333 |
1.1089 |
5.5148 |
4.5874 |
2.5102 |
5.2880 |
3.9804 |
4.5313 |
2.6177 |
3.8479 |
3.1931 |
| 1.7993 |
1.7964 |
| H17 |
3.5647 |
2.8259 |
2.2261 |
3.5210 |
3.5645 |
1.1086 |
4.4022 |
3.7572 |
2.5482 |
4.3276 |
3.1164 |
4.1988 |
3.8479 |
4.4195 |
3.8735 |
1.7993 |
| 1.7995 |
| H18 |
4.1274 |
2.9108 |
2.2311 |
2.9690 |
2.8532 |
1.1080 |
4.9089 |
4.6220 |
3.1224 |
3.9900 |
2.3993 |
3.2443 |
3.1931 |
3.8735 |
2.6622 |
1.7964 |
1.7995 |
|
Maximum atom distance is 5.5148Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.866 |
|
C1 |
C2 |
C4 |
121.216 |
|
C2 |
C3 |
C5 |
111.849 |
|
C2 |
C3 |
C6 |
111.849 |
|
C3 |
C2 |
C4 |
117.918 |
|
C5 |
C3 |
C6 |
110.543 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H7 |
121.911 |
|
C2 |
C1 |
H8 |
121.858 |
|
C2 |
C3 |
H9 |
107.083 |
|
C2 |
C4 |
H10 |
110.479 |
|
C2 |
C4 |
H11 |
111.021 |
|
C2 |
C4 |
H12 |
111.021 |
|
C3 |
C5 |
H13 |
109.942 |
|
C3 |
C5 |
H14 |
110.564 |
|
C3 |
C5 |
H15 |
110.988 |
|
C3 |
C6 |
H16 |
109.942 |
|
C3 |
C6 |
H17 |
110.564 |
|
C3 |
C6 |
H18 |
110.988 |
|
C5 |
C3 |
H9 |
107.636 |
|
C6 |
C3 |
H9 |
107.636 |
|
H7 |
C1 |
H8 |
116.231 |
|
H10 |
C4 |
H11 |
108.361 |
|
H10 |
C4 |
H12 |
108.361 |
|
H11 |
C4 |
H12 |
107.485 |
|
H13 |
C5 |
H14 |
108.465 |
|
H13 |
C5 |
H15 |
108.258 |
|
H14 |
C5 |
H15 |
108.549 |
|
H16 |
C6 |
H17 |
108.465 |
|
H16 |
C6 |
H18 |
108.258 |
|
H17 |
C6 |
H18 |
108.549 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.