|
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 C5H12 (Butane, 2-methyl-)
1A C1
1910171554
InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3 INChIKey=QWTDNUCVQCZILF-UHFFFAOYSA-N
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-2.9417 |
-0.5889 |
0.3086 |
|
2.9359 |
-0.6115 |
0.3191 |
| H2 |
-2.2192 |
-0.0338 |
-1.2058 |
|
2.2232 |
-0.0501 |
-1.1977 |
| H3 |
-2.1892 |
1.0037 |
0.2249 |
|
2.1960 |
0.9868 |
0.2334 |
| C4 |
-2.1002 |
-0.0324 |
-0.1161 |
|
2.1003 |
-0.0483 |
-0.1085 |
| H5 |
-0.7721 |
-1.7221 |
0.0153 |
|
0.7589 |
-1.7279 |
0.0172 |
| H6 |
-0.6680 |
-0.6373 |
1.3889 |
|
0.6580 |
-0.6431 |
1.3910 |
| C7 |
-0.7645 |
-0.6603 |
0.2941 |
|
0.7584 |
-0.6662 |
0.2965 |
| H8 |
0.3438 |
-0.0031 |
-1.4207 |
|
-0.3387 |
0.0002 |
-1.4219 |
| C9 |
0.4809 |
-0.0027 |
-0.3289 |
|
-0.4797 |
0.0011 |
-0.3306 |
| H10 |
-0.1878 |
2.0817 |
-0.1556 |
|
0.2042 |
2.0803 |
-0.1539 |
| H11 |
1.5587 |
1.8938 |
-0.3302 |
|
-1.5430 |
1.9058 |
-0.3349 |
| H12 |
0.7808 |
1.5118 |
1.2110 |
|
-0.7736 |
1.5172 |
1.2089 |
| C13 |
0.6636 |
1.4533 |
0.1217 |
|
-0.6529 |
1.4583 |
0.1200 |
| H14 |
2.6270 |
-0.3901 |
-0.4826 |
|
-2.6281 |
-0.3698 |
-0.4924 |
| H15 |
1.6413 |
-1.8562 |
-0.3676 |
|
-1.6541 |
-1.8435 |
-0.3745 |
| H16 |
1.9198 |
-0.8607 |
1.0680 |
|
-1.9302 |
-0.8465 |
1.0605 |
| C17 |
1.7379 |
-0.8244 |
-0.0132 |
|
-1.7441 |
-0.8111 |
-0.0199 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
C9 |
H10 |
H11 |
H12 |
C13 |
H14 |
H15 |
H16 |
C17 |
| H1 |
| 1.7674 |
1.7634 |
1.0947 |
2.4652 |
2.5177 |
2.1784 |
3.7588 |
3.5304 |
3.8642 |
5.1793 |
4.3685 |
4.1477 |
5.6281 |
4.8028 |
4.9279 |
4.6966 |
| H2 |
1.7674 |
| 1.7675 |
1.0962 |
2.5368 |
3.0827 |
2.1813 |
2.5722 |
2.8390 |
3.1153 |
4.3306 |
4.1508 |
3.5049 |
4.9127 |
4.3505 |
4.7943 |
4.2079 |
| H3 |
1.7634 |
1.7675 |
|
1.0944 |
3.0792 |
2.5223 |
2.1917 |
3.1840 |
2.9067 |
2.3049 |
3.8919 |
3.1704 |
2.8899 |
5.0635 |
4.8169 |
4.5903 |
4.3384 |
| C4 |
1.0947 |
1.0962 |
1.0944 |
| 2.1531 |
2.1638 |
1.5318 |
2.7705 |
2.5900 |
2.8510 |
4.1404 |
3.5278 |
3.1468 |
4.7548 |
4.1699 |
4.2718 |
3.9203 |
| H5 |
2.4652 |
2.5368 |
3.0792 |
2.1531 |
| 1.7533 |
1.0978 |
2.5025 |
2.1551 |
3.8522 |
4.3159 |
3.7814 |
3.4865 |
3.6846 |
2.4473 |
3.0161 |
2.6659 |
| H6 |
2.5177 |
3.0827 |
2.5223 |
2.1638 |
1.7533 |
|
1.0993 |
3.0528 |
2.1618 |
3.1638 |
3.7842 |
2.5980 |
2.7838 |
3.7974 |
3.1470 |
2.6171 |
2.7909 |
| C7 |
2.1784 |
2.1813 |
2.1917 |
1.5318 |
1.0978 |
1.0993 |
| 2.1449 |
1.5399 |
2.8379 |
3.5086 |
2.8190 |
2.5567 |
3.4897 |
2.7669 |
2.8008 |
2.5266 |
| H8 |
3.7588 |
2.5722 |
3.1840 |
2.7705 |
2.5025 |
3.0528 |
2.1449 |
|
1.1004 |
2.4959 |
2.5026 |
3.0678 |
2.1453 |
2.4985 |
2.4953 |
3.0680 |
2.1446 |
| C9 |
3.5304 |
2.8390 |
2.9067 |
2.5900 |
2.1551 |
2.1618 |
1.5399 |
1.1004 |
| 2.1959 |
2.1814 |
2.1806 |
1.5351 |
2.1862 |
2.1871 |
2.1812 |
1.5346 |
| H10 |
3.8642 |
3.1153 |
2.3049 |
2.8510 |
3.8522 |
3.1638 |
2.8379 |
2.4959 |
2.1959 |
| 1.7652 |
1.7693 |
1.0939 |
3.7602 |
4.3472 |
3.8206 |
3.4892 |
| H11 |
5.1793 |
4.3306 |
3.8919 |
4.1404 |
4.3159 |
3.7842 |
3.5086 |
2.5026 |
2.1814 |
1.7652 |
| 1.7681 |
1.0952 |
2.5260 |
3.7512 |
3.1101 |
2.7426 |
| H12 |
4.3685 |
4.1508 |
3.1704 |
3.5278 |
3.7814 |
2.5980 |
2.8190 |
3.0678 |
2.1806 |
1.7693 |
1.7681 |
|
1.0971 |
3.1455 |
3.8179 |
2.6357 |
2.8059 |
| C13 |
4.1477 |
3.5049 |
2.8899 |
3.1468 |
3.4865 |
2.7838 |
2.5567 |
2.1453 |
1.5351 |
1.0939 |
1.0952 |
1.0971 |
| 2.7601 |
3.4855 |
2.7979 |
2.5221 |
| H14 |
5.6281 |
4.9127 |
5.0635 |
4.7548 |
3.6846 |
3.7974 |
3.4897 |
2.4985 |
2.1862 |
3.7602 |
2.5260 |
3.1455 |
2.7601 |
| 1.7704 |
1.7680 |
1.0952 |
| H15 |
4.8028 |
4.3505 |
4.8169 |
4.1699 |
2.4473 |
3.1470 |
2.7669 |
2.4953 |
2.1871 |
4.3472 |
3.7512 |
3.8179 |
3.4855 |
1.7704 |
| 1.7690 |
1.0952 |
| H16 |
4.9279 |
4.7943 |
4.5903 |
4.2718 |
3.0161 |
2.6171 |
2.8008 |
3.0680 |
2.1812 |
3.8206 |
3.1101 |
2.6357 |
2.7979 |
1.7680 |
1.7690 |
|
1.0970 |
| C17 |
4.6966 |
4.2079 |
4.3384 |
3.9203 |
2.6659 |
2.7909 |
2.5266 |
2.1446 |
1.5346 |
3.4892 |
2.7426 |
2.8059 |
2.5221 |
1.0952 |
1.0952 |
1.0970 |
|
Maximum atom distance is 5.6281Å
between atoms H1 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
C7 |
C9 |
114.898 |
|
C7 |
C9 |
C13 |
112.447 |
|
C7 |
C9 |
C17 |
110.514 |
|
C13 |
C9 |
C17 |
110.544 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C4 |
H2 |
107.588 |
|
H1 |
C4 |
H3 |
107.382 |
|
H1 |
C4 |
C7 |
110.881 |
|
H2 |
C4 |
H3 |
107.658 |
|
H2 |
C4 |
C7 |
111.092 |
|
H3 |
C4 |
C7 |
112.035 |
|
C4 |
C7 |
H5 |
108.809 |
|
C4 |
C7 |
H6 |
109.489 |
|
H5 |
C7 |
H6 |
106.023 |
|
H5 |
C7 |
C9 |
108.445 |
|
H6 |
C7 |
C9 |
108.804 |
|
C7 |
C9 |
H8 |
107.476 |
|
H8 |
C9 |
C13 |
107.836 |
|
H8 |
C9 |
C17 |
107.831 |
|
C9 |
C13 |
H10 |
112.140 |
|
C9 |
C13 |
H11 |
110.900 |
|
C9 |
C13 |
H12 |
110.765 |
|
C9 |
C17 |
H14 |
111.322 |
|
C9 |
C17 |
H15 |
111.410 |
|
C9 |
C17 |
H16 |
110.854 |
|
H10 |
C13 |
H11 |
107.511 |
|
H10 |
C13 |
H12 |
107.759 |
|
H11 |
C13 |
H12 |
107.573 |
|
H14 |
C17 |
H15 |
107.848 |
|
H14 |
C17 |
H16 |
107.581 |
|
H15 |
C17 |
H16 |
107.649 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.