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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 C6H14 (Pentane, 3-methyl-)
1A' CS
1910171554
InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3 INChIKey=PFEOZHBOMNWTJB-UHFFFAOYSA-N
B2PLYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1078 |
-0.1797 |
0.0000 |
|
0.1352 |
0.1184 |
-0.1078 |
| C2 |
1.2562 |
-0.8701 |
0.0000 |
|
0.6546 |
0.5733 |
1.2562 |
| H3 |
-0.8822 |
-0.9549 |
0.0000 |
|
0.7183 |
0.6292 |
-0.8822 |
| C4 |
-0.3079 |
0.6772 |
1.2556 |
|
0.3178 |
-1.3907 |
-0.3079 |
| C5 |
-0.3079 |
0.6772 |
-1.2556 |
|
-1.3367 |
0.4983 |
-0.3079 |
| C6 |
-0.3079 |
-0.1030 |
2.5690 |
|
1.7701 |
-1.8647 |
-0.3079 |
| C7 |
-0.3079 |
-0.1030 |
-2.5690 |
|
-1.6152 |
2.0004 |
-0.3079 |
| H8 |
2.0583 |
-0.1291 |
0.0000 |
|
0.0971 |
0.0850 |
2.0583 |
| H9 |
1.3851 |
-1.5022 |
0.8770 |
|
1.7079 |
0.3301 |
1.3851 |
| H10 |
1.3851 |
-1.5022 |
-0.8770 |
|
0.5522 |
1.6495 |
1.3851 |
| H11 |
0.4722 |
1.4431 |
1.2867 |
|
-0.2378 |
-1.9188 |
0.4722 |
| H12 |
0.4722 |
1.4431 |
-1.2867 |
|
-1.9334 |
0.0171 |
0.4722 |
| H13 |
-1.2568 |
1.2100 |
1.1621 |
|
-0.1446 |
-1.6714 |
-1.2568 |
| H14 |
-1.2568 |
1.2100 |
-1.1621 |
|
-1.6759 |
0.0769 |
-1.2568 |
| H15 |
-0.5382 |
0.5534 |
3.4076 |
|
1.8289 |
-2.9280 |
-0.5382 |
| H16 |
-0.5382 |
0.5534 |
-3.4076 |
|
-2.6615 |
2.1987 |
-0.5382 |
| H17 |
-1.0581 |
-0.8945 |
2.5520 |
|
2.3544 |
-1.3304 |
-1.0581 |
| H18 |
0.6576 |
-0.5638 |
2.7707 |
|
2.2497 |
-1.7128 |
0.6576 |
| H19 |
-1.0581 |
-0.8945 |
-2.5520 |
|
-1.0086 |
2.5092 |
-1.0581 |
| H20 |
0.6576 |
-0.5638 |
-2.7707 |
|
-1.4015 |
2.4558 |
0.6576 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
| C1 |
|
1.5288 |
1.0957 |
1.5332 |
1.5332 |
2.5779 |
2.5779 |
2.1668 |
2.1788 |
2.1788 |
2.1507 |
2.1507 |
2.1452 |
2.1452 |
3.5120 |
3.5120 |
2.8155 |
2.9001 |
2.8155 |
2.9001 |
| C2 |
1.5288 |
| 2.1401 |
2.5332 |
2.5332 |
3.1040 |
3.1040 |
1.0921 |
1.0887 |
1.0887 |
2.7607 |
2.7607 |
3.4630 |
3.4630 |
4.1058 |
4.1058 |
3.4452 |
2.8512 |
3.4452 |
2.8512 |
| H3 |
1.0957 |
2.1401 |
| 2.1378 |
2.1378 |
2.7668 |
2.7668 |
3.0543 |
2.4919 |
2.4919 |
3.0398 |
3.0398 |
2.4854 |
2.4854 |
3.7423 |
3.7423 |
2.5588 |
3.1939 |
2.5588 |
3.1939 |
| C4 |
1.5332 |
2.5332 |
2.1378 |
| 2.5112 |
1.5277 |
3.9033 |
2.7974 |
2.7856 |
3.4877 |
1.0937 |
2.7674 |
1.0923 |
2.6513 |
2.1678 |
4.6705 |
2.1712 |
2.1836 |
4.1870 |
4.3225 |
| C5 |
1.5332 |
2.5332 |
2.1378 |
2.5112 |
| 3.9033 |
1.5277 |
2.7974 |
3.4877 |
2.7856 |
2.7674 |
1.0937 |
2.6513 |
1.0923 |
4.6705 |
2.1678 |
4.1870 |
4.3225 |
2.1712 |
2.1836 |
| C6 |
2.5779 |
3.1040 |
2.7668 |
1.5277 |
3.9033 |
| 5.1380 |
3.4928 |
2.7726 |
4.0864 |
2.1548 |
4.2268 |
2.1456 |
4.0676 |
1.0895 |
6.0169 |
1.0907 |
1.0887 |
5.2359 |
5.4459 |
| C7 |
2.5779 |
3.1040 |
2.7668 |
3.9033 |
1.5277 |
5.1380 |
| 3.4928 |
4.0864 |
2.7726 |
4.2268 |
2.1548 |
4.0676 |
2.1456 |
6.0169 |
1.0895 |
5.2359 |
5.4459 |
1.0907 |
1.0887 |
| H8 |
2.1668 |
1.0921 |
3.0543 |
2.7974 |
2.7974 |
3.4928 |
3.4928 |
| 1.7629 |
1.7629 |
2.5774 |
2.5774 |
3.7595 |
3.7595 |
4.3381 |
4.3381 |
4.1001 |
3.1350 |
4.1001 |
3.1350 |
| H9 |
2.1788 |
1.0887 |
2.4919 |
2.7856 |
3.4877 |
2.7726 |
4.0864 |
1.7629 |
| 1.7539 |
3.1107 |
3.7670 |
3.7970 |
4.3004 |
3.7853 |
5.1266 |
3.0240 |
2.2353 |
4.2540 |
3.8361 |
| H10 |
2.1788 |
1.0887 |
2.4919 |
3.4877 |
2.7856 |
4.0864 |
2.7726 |
1.7629 |
1.7539 |
| 3.7670 |
3.1107 |
4.3004 |
3.7970 |
5.1266 |
3.7853 |
4.2540 |
3.8361 |
3.0240 |
2.2353 |
| H11 |
2.1507 |
2.7607 |
3.0398 |
1.0937 |
2.7674 |
2.1548 |
4.2268 |
2.5774 |
3.1107 |
3.7670 |
| 2.5735 |
1.7491 |
3.0067 |
2.5120 |
4.8835 |
3.0671 |
2.5029 |
4.7479 |
4.5305 |
| H12 |
2.1507 |
2.7607 |
3.0398 |
2.7674 |
1.0937 |
4.2268 |
2.1548 |
2.5774 |
3.7670 |
3.1107 |
2.5735 |
| 3.0067 |
1.7491 |
4.8835 |
2.5120 |
4.7479 |
4.5305 |
3.0671 |
2.5029 |
| H13 |
2.1452 |
3.4630 |
2.4854 |
1.0923 |
2.6513 |
2.1456 |
4.0676 |
3.7595 |
3.7970 |
4.3004 |
1.7491 |
3.0067 |
| 2.3241 |
2.4474 |
4.6722 |
2.5299 |
3.0658 |
4.2735 |
4.7200 |
| H14 |
2.1452 |
3.4630 |
2.4854 |
2.6513 |
1.0923 |
4.0676 |
2.1456 |
3.7595 |
4.3004 |
3.7970 |
3.0067 |
1.7491 |
2.3241 |
| 4.6722 |
2.4474 |
4.2735 |
4.7200 |
2.5299 |
3.0658 |
| H15 |
3.5120 |
4.1058 |
3.7423 |
2.1678 |
4.6705 |
1.0895 |
6.0169 |
4.3381 |
3.7853 |
5.1266 |
2.5120 |
4.8835 |
2.4474 |
4.6722 |
| 6.8151 |
1.7603 |
1.7560 |
6.1550 |
6.3914 |
| H16 |
3.5120 |
4.1058 |
3.7423 |
4.6705 |
2.1678 |
6.0169 |
1.0895 |
4.3381 |
5.1266 |
3.7853 |
4.8835 |
2.5120 |
4.6722 |
2.4474 |
6.8151 |
| 6.1550 |
6.3914 |
1.7603 |
1.7560 |
| H17 |
2.8155 |
3.4452 |
2.5588 |
2.1712 |
4.1870 |
1.0907 |
5.2359 |
4.1001 |
3.0240 |
4.2540 |
3.0671 |
4.7479 |
2.5299 |
4.2735 |
1.7603 |
6.1550 |
| 1.7609 |
5.1041 |
5.6022 |
| H18 |
2.9001 |
2.8512 |
3.1939 |
2.1836 |
4.3225 |
1.0887 |
5.4459 |
3.1350 |
2.2353 |
3.8361 |
2.5029 |
4.5305 |
3.0658 |
4.7200 |
1.7560 |
6.3914 |
1.7609 |
| 5.6022 |
5.5415 |
| H19 |
2.8155 |
3.4452 |
2.5588 |
4.1870 |
2.1712 |
5.2359 |
1.0907 |
4.1001 |
4.2540 |
3.0240 |
4.7479 |
3.0671 |
4.2735 |
2.5299 |
6.1550 |
1.7603 |
5.1041 |
5.6022 |
| 1.7609 |
| H20 |
2.9001 |
2.8512 |
3.1939 |
4.3225 |
2.1836 |
5.4459 |
1.0887 |
3.1350 |
3.8361 |
2.2353 |
4.5305 |
2.5029 |
4.7200 |
3.0658 |
6.3914 |
1.7560 |
5.6022 |
5.5415 |
1.7609 |
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Maximum atom distance is 6.8151Å
between atoms H15 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C6 |
114.749 |
|
C1 |
C5 |
C7 |
114.749 |
|
C2 |
C1 |
C4 |
111.643 |
|
C2 |
C1 |
C5 |
111.643 |
|
C4 |
C1 |
C5 |
109.952 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.420 |
|
C1 |
C2 |
H9 |
111.588 |
|
C1 |
C2 |
H10 |
111.588 |
|
C1 |
C4 |
H11 |
108.763 |
|
C1 |
C4 |
H13 |
108.413 |
|
C1 |
C5 |
H12 |
108.763 |
|
C1 |
C5 |
H14 |
108.413 |
|
C2 |
C1 |
H3 |
108.122 |
|
H3 |
C1 |
C4 |
107.649 |
|
H3 |
C1 |
C5 |
107.649 |
|
C4 |
C6 |
H15 |
110.736 |
|
C4 |
C6 |
H17 |
110.933 |
|
C4 |
C6 |
H18 |
112.055 |
|
C5 |
C7 |
H16 |
110.736 |
|
C5 |
C7 |
H19 |
110.933 |
|
C5 |
C7 |
H20 |
112.055 |
|
C6 |
C4 |
H11 |
109.459 |
|
C6 |
C4 |
H13 |
108.828 |
|
C7 |
C5 |
H12 |
109.459 |
|
C7 |
C5 |
H14 |
108.828 |
|
H8 |
C2 |
H9 |
107.876 |
|
H8 |
C2 |
H10 |
107.876 |
|
H9 |
C2 |
H10 |
107.320 |
|
H11 |
C4 |
H13 |
106.292 |
|
H12 |
C5 |
H14 |
106.292 |
|
H15 |
C6 |
H17 |
107.687 |
|
H15 |
C6 |
H18 |
107.446 |
|
H16 |
C7 |
H19 |
107.687 |
|
H16 |
C7 |
H20 |
107.446 |
|
H17 |
C6 |
H18 |
107.797 |
|
H19 |
C7 |
H20 |
107.797 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.