|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C6H12 ((E)-3-methylpent-2-ene)
1A C1
1910171554
InChI=1S/C6H12/c1-4-6(3)5-2/h4H,5H2,1-3H3/b6-4+ INChIKey=BEQGRRJLJLVQAQ-GQCTYLIASA-N
BLYP/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.5613 |
-0.4007 |
0.2530 |
|
2.5603 |
-0.4094 |
0.2488 |
| H2 |
-2.8557 |
-0.9420 |
1.1788 |
|
2.8539 |
-0.9569 |
1.1714 |
| H3 |
-3.2522 |
-0.7306 |
-0.5535 |
|
3.2497 |
-0.7367 |
-0.5600 |
| H4 |
-2.7169 |
0.6821 |
0.4214 |
|
2.7191 |
0.6719 |
0.4233 |
| C5 |
-0.1396 |
1.6580 |
-0.0170 |
|
0.1443 |
1.6576 |
-0.0077 |
| H6 |
-1.1699 |
1.9866 |
0.2165 |
|
1.1757 |
1.9820 |
0.2269 |
| H7 |
0.2018 |
2.1972 |
-0.9270 |
|
-0.1961 |
2.2030 |
-0.9143 |
| H8 |
0.5215 |
1.9702 |
0.8199 |
|
-0.5153 |
1.9670 |
0.8315 |
| C9 |
2.3772 |
-0.3961 |
0.5786 |
|
-2.3779 |
-0.3926 |
0.5780 |
| H10 |
2.0015 |
-1.0169 |
1.4166 |
|
-2.0034 |
-1.0192 |
1.4122 |
| H11 |
2.5367 |
0.6352 |
0.9511 |
|
-2.5341 |
0.6370 |
0.9565 |
| C12 |
1.3575 |
-0.4112 |
-0.6237 |
|
-1.3591 |
-0.4037 |
-0.6250 |
| H13 |
1.7749 |
0.2072 |
-1.4509 |
|
-1.7754 |
0.2205 |
-1.4484 |
| H14 |
1.2623 |
-1.4531 |
-0.9986 |
|
-1.2672 |
-1.4438 |
-1.0059 |
| C15 |
-1.1029 |
-0.7314 |
-0.1210 |
|
1.1007 |
-0.7338 |
-0.1260 |
| H16 |
-0.9168 |
-1.8073 |
-0.3119 |
|
0.9114 |
-1.8081 |
-0.3229 |
| C17 |
-0.0548 |
0.1271 |
-0.2390 |
|
0.0550 |
0.1283 |
-0.2383 |
| H18 |
3.3561 |
-0.8028 |
0.2524 |
|
-3.3582 |
-0.7946 |
0.2502 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
H11 |
C12 |
H13 |
H14 |
C15 |
H16 |
C17 |
H18 |
| C1 |
|
1.1122 |
1.1121 |
1.1068 |
3.1899 |
2.7634 |
3.9718 |
3.9301 |
4.9492 |
4.7489 |
5.2487 |
4.0156 |
4.6984 |
4.1586 |
1.5414 |
2.2365 |
2.6082 |
5.9310 |
| H2 |
1.1122 |
| 1.7897 |
1.7974 |
3.9456 |
3.5136 |
4.8618 |
4.4739 |
5.2955 |
4.8636 |
5.6229 |
4.6132 |
5.4479 |
4.6862 |
2.1923 |
2.5943 |
3.3164 |
6.2821 |
| H3 |
1.1121 |
1.7897 |
| 1.7979 |
3.9600 |
3.5089 |
4.5433 |
4.8396 |
5.7519 |
5.6182 |
6.1352 |
4.6213 |
5.1920 |
4.5936 |
2.1924 |
2.5830 |
3.3254 |
6.6577 |
| H4 |
1.1068 |
1.7974 |
1.7979 |
| 2.7905 |
2.0340 |
3.5542 |
3.5079 |
5.2093 |
5.1127 |
5.2804 |
4.3459 |
4.8895 |
4.7338 |
2.2129 |
3.1583 |
2.7983 |
6.2541 |
| C5 |
3.1899 |
3.9456 |
3.9600 |
2.7905 |
|
1.1064 |
1.1114 |
1.1112 |
3.3028 |
3.7140 |
3.0241 |
2.6250 |
2.7975 |
3.5507 |
2.5783 |
3.5636 |
1.5492 |
4.2834 |
| H6 |
2.7634 |
3.5136 |
3.5089 |
2.0340 |
1.1064 |
| 1.7981 |
1.7959 |
4.2884 |
4.5298 |
4.0130 |
3.5837 |
3.8234 |
4.3845 |
2.7397 |
3.8389 |
2.2156 |
5.3166 |
| H7 |
3.9718 |
4.8618 |
4.5433 |
3.5542 |
1.1114 |
1.7981 |
| 1.7903 |
3.7047 |
4.3659 |
3.3792 |
2.8690 |
2.5903 |
3.8019 |
3.3058 |
4.2030 |
2.1965 |
4.5101 |
| H8 |
3.9301 |
4.4739 |
4.8396 |
3.5079 |
1.1112 |
1.7959 |
1.7903 |
| 3.0169 |
3.3866 |
2.4208 |
2.9075 |
3.1362 |
3.9465 |
3.2898 |
4.1975 |
2.2024 |
4.0058 |
| C9 |
4.9492 |
5.2955 |
5.7519 |
5.2093 |
3.3028 |
4.2884 |
3.7047 |
3.0169 |
|
1.1085 |
1.1081 |
1.5765 |
2.2013 |
2.2017 |
3.5655 |
3.6925 |
2.6185 |
1.1091 |
| H10 |
4.7489 |
4.8636 |
5.6182 |
5.1127 |
3.7140 |
4.5298 |
4.3659 |
3.3866 |
1.1085 |
| 1.7978 |
2.2235 |
3.1260 |
2.5631 |
3.4761 |
3.4826 |
2.8771 |
1.7989 |
| H11 |
5.2487 |
5.6229 |
6.1352 |
5.2804 |
3.0241 |
4.0130 |
3.3792 |
2.4208 |
1.1081 |
1.7978 |
| 2.2283 |
2.5560 |
3.1283 |
4.0328 |
4.4144 |
2.8966 |
1.7965 |
| C12 |
4.0156 |
4.6132 |
4.6213 |
4.3459 |
2.6250 |
3.5837 |
2.8690 |
2.9075 |
1.5765 |
2.2235 |
2.2283 |
|
1.1140 |
1.1114 |
2.5315 |
2.6867 |
1.5596 |
2.2171 |
| H13 |
4.6984 |
5.4479 |
5.1920 |
4.8895 |
2.7975 |
3.8234 |
2.5903 |
3.1362 |
2.2013 |
3.1260 |
2.5560 |
1.1140 |
| 1.7955 |
3.3063 |
3.5498 |
2.1962 |
2.5340 |
| H14 |
4.1586 |
4.6862 |
4.5936 |
4.7338 |
3.5507 |
4.3845 |
3.8019 |
3.9465 |
2.2017 |
2.5631 |
3.1283 |
1.1114 |
1.7955 |
| 2.6240 |
2.3120 |
2.1929 |
2.5242 |
| C15 |
1.5414 |
2.1923 |
2.1924 |
2.2129 |
2.5783 |
2.7397 |
3.3058 |
3.2898 |
3.5655 |
3.4761 |
4.0328 |
2.5315 |
3.3063 |
2.6240 |
|
1.1085 |
1.3599 |
4.4752 |
| H16 |
2.2365 |
2.5943 |
2.5830 |
3.1583 |
3.5636 |
3.8389 |
4.2030 |
4.1975 |
3.6925 |
3.4826 |
4.4144 |
2.6867 |
3.5498 |
2.3120 |
1.1085 |
| 2.1190 |
4.4255 |
| C17 |
2.6082 |
3.3164 |
3.3254 |
2.7983 |
1.5492 |
2.2156 |
2.1965 |
2.2024 |
2.6185 |
2.8771 |
2.8966 |
1.5596 |
2.1962 |
2.1929 |
1.3599 |
2.1190 |
| 3.5694 |
| H18 |
5.9310 |
6.2821 |
6.6577 |
6.2541 |
4.2834 |
5.3166 |
4.5101 |
4.0058 |
1.1091 |
1.7989 |
1.7965 |
2.2171 |
2.5340 |
2.5242 |
4.4752 |
4.4255 |
3.5694 |
|
Maximum atom distance is 6.6577Å
between atoms H3 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C15 |
C17 |
127.937 |
|
C5 |
C17 |
C12 |
115.210 |
|
C5 |
C17 |
C15 |
124.695 |
|
C9 |
C12 |
C17 |
113.224 |
|
C12 |
C17 |
C15 |
120.096 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C15 |
H16 |
114.135 |
|
H2 |
C1 |
H3 |
107.144 |
|
H2 |
C1 |
H4 |
108.196 |
|
H2 |
C1 |
C15 |
110.369 |
|
H3 |
C1 |
H4 |
108.253 |
|
H3 |
C1 |
C15 |
110.382 |
|
H4 |
C1 |
C15 |
112.322 |
|
H6 |
C5 |
H7 |
108.340 |
|
H6 |
C5 |
H8 |
108.154 |
|
H6 |
C5 |
C17 |
112.007 |
|
H7 |
C5 |
H8 |
107.312 |
|
H7 |
C5 |
C17 |
110.202 |
|
H8 |
C5 |
C17 |
110.672 |
|
C9 |
C12 |
H13 |
108.577 |
|
C9 |
C12 |
H14 |
108.758 |
|
H10 |
C9 |
H11 |
108.409 |
|
H10 |
C9 |
C12 |
110.605 |
|
H10 |
C9 |
H18 |
108.435 |
|
H11 |
C9 |
C12 |
110.998 |
|
H11 |
C9 |
H18 |
108.249 |
|
C12 |
C9 |
H18 |
110.067 |
|
H13 |
C12 |
H14 |
107.575 |
|
H13 |
C12 |
C17 |
109.327 |
|
H14 |
C12 |
C17 |
109.224 |
|
H16 |
C15 |
C17 |
117.929 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.