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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C5H12 (Butane, 2-methyl-)
1A C1
1910171554
InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3 INChIKey=QWTDNUCVQCZILF-UHFFFAOYSA-N
BLYP/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-2.9754 |
-0.5842 |
0.3185 |
|
2.9700 |
-0.6053 |
0.3297 |
| H2 |
-2.2448 |
-0.0552 |
-1.2200 |
|
2.2490 |
-0.0701 |
-1.2113 |
| H3 |
-2.2092 |
1.0181 |
0.2043 |
|
2.2155 |
1.0025 |
0.2136 |
| C4 |
-2.1258 |
-0.0330 |
-0.1212 |
|
2.1260 |
-0.0478 |
-0.1130 |
| H5 |
-0.7826 |
-1.7382 |
0.0307 |
|
0.7702 |
-1.7436 |
0.0325 |
| H6 |
-0.6797 |
-0.6271 |
1.4079 |
|
0.6698 |
-0.6328 |
1.4100 |
| C7 |
-0.7763 |
-0.6647 |
0.3038 |
|
0.7704 |
-0.6704 |
0.3064 |
| H8 |
0.3441 |
-0.0043 |
-1.4335 |
|
-0.3386 |
-0.0009 |
-1.4349 |
| C9 |
0.4866 |
-0.0028 |
-0.3321 |
|
-0.4853 |
0.0008 |
-0.3340 |
| H10 |
-0.1882 |
2.1018 |
-0.1490 |
|
0.2035 |
2.1005 |
-0.1467 |
| H11 |
1.5731 |
1.9147 |
-0.3412 |
|
-1.5584 |
1.9259 |
-0.3460 |
| H12 |
0.8022 |
1.5262 |
1.2209 |
|
-0.7962 |
1.5309 |
1.2188 |
| C13 |
0.6748 |
1.4711 |
0.1235 |
|
-0.6649 |
1.4757 |
0.1219 |
| H14 |
2.6534 |
-0.3994 |
-0.4919 |
|
-2.6542 |
-0.3805 |
-0.5025 |
| H15 |
1.6564 |
-1.8770 |
-0.3741 |
|
-1.6680 |
-1.8651 |
-0.3819 |
| H16 |
1.9424 |
-0.8733 |
1.0749 |
|
-1.9526 |
-0.8604 |
1.0667 |
| C17 |
1.7588 |
-0.8376 |
-0.0152 |
|
-1.7645 |
-0.8252 |
-0.0226 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
C9 |
H10 |
H11 |
H12 |
C13 |
H14 |
H15 |
H16 |
C17 |
| H1 |
| 1.7834 |
1.7798 |
1.1041 |
2.4946 |
2.5414 |
2.2006 |
3.7981 |
3.5702 |
3.8989 |
5.2315 |
4.4202 |
4.1936 |
5.6898 |
4.8584 |
4.9839 |
4.7527 |
| H2 |
1.7834 |
| 1.7837 |
1.1054 |
2.5563 |
3.1116 |
2.2022 |
2.5982 |
2.8725 |
3.1669 |
4.3851 |
4.2121 |
3.5578 |
4.9639 |
4.3878 |
4.8443 |
4.2534 |
| H3 |
1.7798 |
1.7837 |
|
1.1035 |
3.1085 |
2.5485 |
2.2125 |
3.2011 |
2.9321 |
2.3202 |
3.9252 |
3.2187 |
2.9205 |
5.1126 |
4.8640 |
4.6444 |
4.3859 |
| C4 |
1.1041 |
1.1054 |
1.1035 |
| 2.1760 |
2.1869 |
1.5495 |
2.7971 |
2.6211 |
2.8831 |
4.1862 |
3.5785 |
3.1884 |
4.8075 |
4.2154 |
4.3228 |
3.9685 |
| H5 |
2.4946 |
2.5563 |
3.1085 |
2.1760 |
| 1.7725 |
1.1077 |
2.5338 |
2.1804 |
3.8899 |
4.3624 |
3.8189 |
3.5259 |
3.7244 |
2.4762 |
3.0436 |
2.6966 |
| H6 |
2.5414 |
3.1116 |
2.5485 |
2.1869 |
1.7725 |
|
1.1089 |
3.0838 |
2.1857 |
3.1799 |
3.8203 |
2.6205 |
2.8083 |
3.8432 |
3.1929 |
2.6545 |
2.8312 |
| C7 |
2.2006 |
2.2022 |
2.2125 |
1.5495 |
1.1077 |
1.1089 |
| 2.1703 |
1.5612 |
2.8644 |
3.5481 |
2.8518 |
2.5884 |
3.5307 |
2.8013 |
2.8336 |
2.5609 |
| H8 |
3.7981 |
2.5982 |
3.2011 |
2.7971 |
2.5338 |
3.0838 |
2.1703 |
|
1.1106 |
2.5237 |
2.5270 |
3.0980 |
2.1703 |
2.5250 |
2.5202 |
3.0987 |
2.1696 |
| C9 |
3.5702 |
2.8725 |
2.9321 |
2.6211 |
2.1804 |
2.1857 |
1.5612 |
1.1106 |
| 2.2177 |
2.2039 |
2.2021 |
1.5541 |
2.2086 |
2.2097 |
2.2038 |
1.5543 |
| H10 |
3.8989 |
3.1669 |
2.3202 |
2.8831 |
3.8899 |
3.1799 |
2.8644 |
2.5237 |
2.2177 |
| 1.7817 |
1.7857 |
1.1031 |
3.8011 |
4.3913 |
3.8585 |
3.5282 |
| H11 |
5.2315 |
4.3851 |
3.9252 |
4.1862 |
4.3624 |
3.8203 |
3.5481 |
2.5270 |
2.2039 |
1.7817 |
| 1.7848 |
1.1044 |
2.5582 |
3.7927 |
3.1487 |
2.7777 |
| H12 |
4.4202 |
4.2121 |
3.2187 |
3.5785 |
3.8189 |
2.6205 |
2.8518 |
3.0980 |
2.2021 |
1.7857 |
1.7848 |
|
1.1061 |
3.1731 |
3.8542 |
2.6606 |
2.8337 |
| C13 |
4.1936 |
3.5578 |
2.9205 |
3.1884 |
3.5259 |
2.8083 |
2.5884 |
2.1703 |
1.5541 |
1.1031 |
1.1044 |
1.1061 |
| 2.7915 |
3.5243 |
2.8298 |
2.5542 |
| H14 |
5.6898 |
4.9639 |
5.1126 |
4.8075 |
3.7244 |
3.8432 |
3.5307 |
2.5250 |
2.2086 |
3.8011 |
2.5582 |
3.1731 |
2.7915 |
| 1.7864 |
1.7846 |
1.1043 |
| H15 |
4.8584 |
4.3878 |
4.8640 |
4.2154 |
2.4762 |
3.1929 |
2.8013 |
2.5202 |
2.2097 |
4.3913 |
3.7927 |
3.8542 |
3.5243 |
1.7864 |
| 1.7857 |
1.1044 |
| H16 |
4.9839 |
4.8443 |
4.6444 |
4.3228 |
3.0436 |
2.6545 |
2.8336 |
3.0987 |
2.2038 |
3.8585 |
3.1487 |
2.6606 |
2.8298 |
1.7846 |
1.7857 |
|
1.1060 |
| C17 |
4.7527 |
4.2534 |
4.3859 |
3.9685 |
2.6966 |
2.8312 |
2.5609 |
2.1696 |
1.5543 |
3.5282 |
2.7777 |
2.8337 |
2.5542 |
1.1043 |
1.1044 |
1.1060 |
|
Maximum atom distance is 5.6898Å
between atoms H1 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
C7 |
C9 |
114.828 |
|
C7 |
C9 |
C13 |
112.372 |
|
C7 |
C9 |
C17 |
110.567 |
|
C13 |
C9 |
C17 |
110.513 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C4 |
H2 |
107.645 |
|
H1 |
C4 |
H3 |
107.454 |
|
H1 |
C4 |
C7 |
110.937 |
|
H2 |
C4 |
H3 |
107.709 |
|
H2 |
C4 |
C7 |
110.990 |
|
H3 |
C4 |
C7 |
111.913 |
|
C4 |
C7 |
H5 |
108.814 |
|
C4 |
C7 |
H6 |
109.582 |
|
H5 |
C7 |
H6 |
106.195 |
|
H5 |
C7 |
C9 |
108.362 |
|
H6 |
C7 |
C9 |
108.706 |
|
C7 |
C9 |
H8 |
107.439 |
|
H8 |
C9 |
C13 |
107.910 |
|
H8 |
C9 |
C17 |
107.850 |
|
C9 |
C13 |
H10 |
112.030 |
|
C9 |
C13 |
H11 |
110.859 |
|
C9 |
C13 |
H12 |
110.611 |
|
C9 |
C17 |
H14 |
111.222 |
|
C9 |
C17 |
H15 |
111.302 |
|
C9 |
C17 |
H16 |
110.745 |
|
H10 |
C13 |
H11 |
107.626 |
|
H10 |
C13 |
H12 |
107.857 |
|
H11 |
C13 |
H12 |
107.683 |
|
H14 |
C17 |
H15 |
107.952 |
|
H14 |
C17 |
H16 |
107.686 |
|
H15 |
C17 |
H16 |
107.775 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.