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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 CH3CHCH2CH3 (2-Butyl radical)
1A C1
1910171554
InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3 INChIKey=ULOIAOPTGWSNHU-UHFFFAOYSA-N
B3PW91/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.9817 |
-0.0432 |
-0.0664 |
|
-1.9819 |
-0.0283 |
-0.0675 |
| H2 |
2.0770 |
-0.8508 |
-0.8139 |
|
-2.0825 |
-0.8185 |
-0.8328 |
| H3 |
2.6791 |
0.7624 |
-0.3440 |
|
-2.6738 |
0.7879 |
-0.3272 |
| H4 |
2.3518 |
-0.4682 |
0.8915 |
|
-2.3551 |
-0.4721 |
0.8806 |
| C5 |
0.5797 |
0.4430 |
0.0420 |
|
-0.5767 |
0.4459 |
0.0518 |
| H6 |
0.4065 |
1.4820 |
0.3453 |
|
-0.3966 |
1.4766 |
0.3782 |
| C7 |
-0.5717 |
-0.5032 |
0.0912 |
|
0.5683 |
-0.5089 |
0.0800 |
| H8 |
-0.5615 |
-1.0594 |
1.0560 |
|
0.5541 |
-1.0864 |
1.0322 |
| H9 |
-0.4369 |
-1.2877 |
-0.6791 |
|
0.4284 |
-1.2752 |
-0.7075 |
| C10 |
-1.9324 |
0.1674 |
-0.0806 |
|
1.9335 |
0.1561 |
-0.0767 |
| H11 |
-2.1059 |
0.9197 |
0.7063 |
|
2.1119 |
0.8896 |
0.7268 |
| H12 |
-2.0007 |
0.6825 |
-1.0521 |
|
2.0054 |
0.6923 |
-1.0365 |
| H13 |
-2.7530 |
-0.5648 |
-0.0274 |
|
2.7491 |
-0.5826 |
-0.0398 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
| C1 |
|
1.1046 |
1.1011 |
1.1114 |
1.4878 |
2.2308 |
2.5993 |
2.9597 |
2.7881 |
3.9198 |
4.2700 |
4.1662 |
4.7635 |
| H2 |
1.1046 |
| 1.7848 |
1.7692 |
2.1560 |
3.0945 |
2.8206 |
3.2406 |
2.5551 |
4.2012 |
4.7899 |
4.3630 |
4.9020 |
| H3 |
1.1011 |
1.7848 |
| 1.7742 |
2.1583 |
2.4815 |
3.5155 |
3.9724 |
3.7449 |
4.6572 |
4.9015 |
4.7337 |
5.6008 |
| H4 |
1.1114 |
1.7692 |
1.7742 |
| 2.1661 |
2.8081 |
3.0313 |
2.9772 |
3.3037 |
4.4388 |
4.6724 |
4.9036 |
5.1877 |
| C5 |
1.4878 |
2.1560 |
2.1583 |
2.1661 |
|
1.0961 |
1.4911 |
2.1419 |
2.1328 |
2.5302 |
2.8073 |
2.8130 |
3.4824 |
| H6 |
2.2308 |
3.0945 |
2.4815 |
2.8081 |
1.0961 |
| 2.2276 |
2.8108 |
3.0711 |
2.7166 |
2.5997 |
2.8959 |
3.7829 |
| C7 |
2.5993 |
2.8206 |
3.5155 |
3.0313 |
1.4911 |
2.2276 |
|
1.1137 |
1.1077 |
1.5266 |
2.1810 |
2.1806 |
2.1854 |
| H8 |
2.9597 |
3.2406 |
3.9724 |
2.9772 |
2.1419 |
2.8108 |
1.1137 |
| 1.7544 |
2.1624 |
2.5347 |
3.0903 |
2.4942 |
| H9 |
2.7881 |
2.5551 |
3.7449 |
3.3037 |
2.1328 |
3.0711 |
1.1077 |
1.7544 |
| 2.1707 |
3.0948 |
2.5429 |
2.5123 |
| C10 |
3.9198 |
4.2012 |
4.6572 |
4.4388 |
2.5302 |
2.7166 |
1.5266 |
2.1624 |
2.1707 |
|
1.1024 |
1.1018 |
1.1010 |
| H11 |
4.2700 |
4.7899 |
4.9015 |
4.6724 |
2.8073 |
2.5997 |
2.1810 |
2.5347 |
3.0948 |
1.1024 |
| 1.7775 |
1.7779 |
| H12 |
4.1662 |
4.3630 |
4.7337 |
4.9036 |
2.8130 |
2.8959 |
2.1806 |
3.0903 |
2.5429 |
1.1018 |
1.7775 |
| 1.7810 |
| H13 |
4.7635 |
4.9020 |
5.6008 |
5.1877 |
3.4824 |
3.7829 |
2.1854 |
2.4942 |
2.5123 |
1.1010 |
1.7779 |
1.7810 |
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Maximum atom distance is 5.6008Å
between atoms H3 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C7 |
121.510 |
|
C5 |
C7 |
C10 |
113.943 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
118.609 |
|
H2 |
C1 |
H3 |
108.033 |
|
H2 |
C1 |
H4 |
105.955 |
|
H2 |
C1 |
C5 |
111.690 |
|
H3 |
C1 |
H4 |
106.630 |
|
H3 |
C1 |
C5 |
112.096 |
|
H4 |
C1 |
C5 |
112.085 |
|
C5 |
C7 |
H8 |
109.778 |
|
C5 |
C7 |
H9 |
109.423 |
|
H6 |
C5 |
C7 |
118.056 |
|
C7 |
C10 |
H11 |
111.085 |
|
C7 |
C10 |
H12 |
111.085 |
|
C7 |
C10 |
H13 |
111.517 |
|
H8 |
C7 |
H9 |
104.329 |
|
H8 |
C7 |
C10 |
108.966 |
|
H9 |
C7 |
C10 |
109.961 |
|
H11 |
C10 |
H12 |
107.490 |
|
H11 |
C10 |
H13 |
107.582 |
|
H12 |
C10 |
H13 |
107.898 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.