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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
B3LYP/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.9931 |
-0.0417 |
-0.0640 |
|
1.9933 |
0.0305 |
-0.0632 |
| H2 |
2.0933 |
-0.8087 |
-0.8464 |
|
2.0985 |
0.8184 |
-0.8240 |
| H3 |
2.6882 |
0.7723 |
-0.2985 |
|
2.6832 |
-0.7811 |
-0.3204 |
| H4 |
2.3529 |
-0.5109 |
0.8711 |
|
2.3562 |
0.4712 |
0.8845 |
| C5 |
0.5827 |
0.4433 |
0.0516 |
|
0.5799 |
-0.4484 |
0.0391 |
| H6 |
0.4020 |
1.4855 |
0.3109 |
|
0.3924 |
-1.4962 |
0.2693 |
| C7 |
-0.5734 |
-0.5109 |
0.0861 |
|
-0.5701 |
0.5120 |
0.1004 |
| H8 |
-0.5701 |
-1.0814 |
1.0367 |
|
-0.5631 |
1.0558 |
1.0665 |
| H9 |
-0.4438 |
-1.2754 |
-0.6985 |
|
-0.4356 |
1.2972 |
-0.6627 |
| C10 |
-1.9435 |
0.1713 |
-0.0772 |
|
-1.9445 |
-0.1565 |
-0.0816 |
| H11 |
-2.1096 |
0.9094 |
0.7173 |
|
-2.1155 |
-0.9154 |
0.6921 |
| H12 |
-2.0070 |
0.6949 |
-1.0382 |
|
-2.0114 |
-0.6527 |
-1.0568 |
| H13 |
-2.7599 |
-0.5582 |
-0.0331 |
|
-2.7562 |
0.5768 |
-0.0170 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
| C1 |
|
1.1002 |
1.0957 |
1.1063 |
1.4959 |
2.2371 |
2.6134 |
2.9771 |
2.8042 |
3.9424 |
4.2834 |
4.1824 |
4.7811 |
| H2 |
1.1002 |
| 1.7758 |
1.7624 |
2.1577 |
3.0762 |
2.8407 |
3.2733 |
2.5839 |
4.2246 |
4.8022 |
4.3715 |
4.9272 |
| H3 |
1.0957 |
1.7758 |
| 1.7683 |
2.1596 |
2.4712 |
3.5260 |
3.9794 |
3.7634 |
4.6758 |
4.9061 |
4.7537 |
5.6145 |
| H4 |
1.1063 |
1.7624 |
1.7683 |
| 2.1715 |
2.8470 |
3.0298 |
2.9828 |
3.2970 |
4.4523 |
4.6856 |
4.9100 |
5.1923 |
| C5 |
1.4959 |
2.1577 |
2.1596 |
2.1715 |
|
1.0891 |
1.4994 |
2.1505 |
2.1379 |
2.5441 |
2.8123 |
2.8209 |
3.4905 |
| H6 |
2.2371 |
3.0762 |
2.4712 |
2.8470 |
1.0891 |
| 2.2333 |
2.8392 |
3.0589 |
2.7164 |
2.6087 |
2.8720 |
3.7806 |
| C7 |
2.6134 |
2.8407 |
3.5260 |
3.0298 |
1.4994 |
2.2333 |
|
1.1087 |
1.1031 |
1.5392 |
2.1853 |
2.1847 |
2.1902 |
| H8 |
2.9771 |
3.2733 |
3.9794 |
2.9828 |
2.1505 |
2.8392 |
1.1087 |
| 1.7506 |
2.1671 |
2.5369 |
3.0863 |
2.4926 |
| H9 |
2.8042 |
2.5839 |
3.7634 |
3.2970 |
2.1379 |
3.0589 |
1.1031 |
1.7506 |
| 2.1744 |
3.0908 |
2.5379 |
2.5142 |
| C10 |
3.9424 |
4.2246 |
4.6758 |
4.4523 |
2.5441 |
2.7164 |
1.5392 |
2.1671 |
2.1744 |
|
1.0971 |
1.0962 |
1.0958 |
| H11 |
4.2834 |
4.8022 |
4.9061 |
4.6856 |
2.8123 |
2.6087 |
2.1853 |
2.5369 |
3.0908 |
1.0971 |
| 1.7715 |
1.7720 |
| H12 |
4.1824 |
4.3715 |
4.7537 |
4.9100 |
2.8209 |
2.8720 |
2.1847 |
3.0863 |
2.5379 |
1.0962 |
1.7715 |
| 1.7741 |
| H13 |
4.7811 |
4.9272 |
5.6145 |
5.1923 |
3.4905 |
3.7806 |
2.1902 |
2.4926 |
2.5142 |
1.0958 |
1.7720 |
1.7741 |
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Maximum atom distance is 5.6145Å
between atoms H3 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C7 |
121.494 |
|
C5 |
C7 |
C10 |
113.694 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
119.022 |
|
H2 |
C1 |
H3 |
107.934 |
|
H2 |
C1 |
H4 |
106.009 |
|
H2 |
C1 |
C5 |
111.520 |
|
H3 |
C1 |
H4 |
106.833 |
|
H3 |
C1 |
C5 |
111.950 |
|
H4 |
C1 |
C5 |
112.259 |
|
C5 |
C7 |
H8 |
110.178 |
|
C5 |
C7 |
H9 |
109.520 |
|
H6 |
C5 |
C7 |
118.394 |
|
C7 |
C10 |
H11 |
110.865 |
|
C7 |
C10 |
H12 |
110.869 |
|
C7 |
C10 |
H13 |
111.338 |
|
H8 |
C7 |
H9 |
104.644 |
|
H8 |
C7 |
C10 |
108.762 |
|
H9 |
C7 |
C10 |
109.648 |
|
H11 |
C10 |
H12 |
107.740 |
|
H11 |
C10 |
H13 |
107.815 |
|
H12 |
C10 |
H13 |
108.068 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.