|
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 C6H14 (Butane, 2,3-dimethyl-)
1Ag C2H
1910171554
InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3 INChIKey=ZFFMLCVRJBZUDZ-UHFFFAOYSA-N
HF/LANL2DZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7772 |
0.0000 |
|
0.7088 |
0.0000 |
-0.3188 |
| C2 |
0.0000 |
-0.7772 |
0.0000 |
|
-0.7088 |
0.0000 |
0.3188 |
| H3 |
-1.0390 |
1.1037 |
0.0000 |
|
0.5803 |
0.0000 |
-1.4003 |
| H4 |
1.0390 |
-1.1037 |
0.0000 |
|
-0.5803 |
0.0000 |
1.4003 |
| C5 |
0.6799 |
1.3600 |
1.2569 |
|
1.5193 |
1.2569 |
0.0622 |
| C6 |
0.6799 |
1.3600 |
-1.2569 |
|
1.5193 |
-1.2569 |
0.0622 |
| C7 |
-0.6799 |
-1.3600 |
1.2569 |
|
-1.5193 |
1.2569 |
-0.0622 |
| C8 |
-0.6799 |
-1.3600 |
-1.2569 |
|
-1.5193 |
-1.2569 |
-0.0622 |
| H9 |
1.6998 |
0.9950 |
1.3477 |
|
1.6046 |
1.3477 |
1.1421 |
| H10 |
1.6998 |
0.9950 |
-1.3477 |
|
1.6046 |
-1.3477 |
1.1421 |
| H11 |
-1.6998 |
-0.9950 |
1.3477 |
|
-1.6046 |
1.3477 |
-1.1421 |
| H12 |
-1.6998 |
-0.9950 |
-1.3477 |
|
-1.6046 |
-1.3477 |
-1.1421 |
| H13 |
0.7212 |
2.4429 |
1.1975 |
|
2.5237 |
1.1975 |
-0.3443 |
| H14 |
0.1508 |
1.1053 |
2.1665 |
|
1.0699 |
2.1665 |
-0.3159 |
| H15 |
0.7212 |
2.4429 |
-1.1975 |
|
2.5237 |
-1.1975 |
-0.3443 |
| H16 |
0.1508 |
1.1053 |
-2.1665 |
|
1.0699 |
-2.1665 |
-0.3159 |
| H17 |
-0.7212 |
-2.4429 |
1.1975 |
|
-2.5237 |
1.1975 |
0.3443 |
| H18 |
-0.1508 |
-1.1053 |
2.1665 |
|
-1.0699 |
2.1665 |
0.3159 |
| H19 |
-0.7212 |
-2.4429 |
-1.1975 |
|
-2.5237 |
-1.1975 |
0.3443 |
| H20 |
-0.1508 |
-1.1053 |
-2.1665 |
|
-1.0699 |
-2.1665 |
0.3159 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
| C1 |
|
1.5543 |
1.0891 |
2.1488 |
1.5433 |
1.5433 |
2.5709 |
2.5709 |
2.1801 |
2.1801 |
2.8011 |
2.8011 |
2.1745 |
2.1964 |
2.1745 |
2.1964 |
3.5104 |
2.8740 |
3.5104 |
2.8740 |
| C2 |
1.5543 |
| 2.1488 |
1.0891 |
2.5709 |
2.5709 |
1.5433 |
1.5433 |
2.8011 |
2.8011 |
2.1801 |
2.1801 |
3.5104 |
2.8740 |
3.5104 |
2.8740 |
2.1745 |
2.1964 |
2.1745 |
2.1964 |
| H3 |
1.0891 |
2.1488 |
| 3.0316 |
2.1449 |
2.1449 |
2.7890 |
2.7890 |
3.0544 |
3.0544 |
2.5801 |
2.5801 |
2.5151 |
2.4717 |
2.5151 |
2.4717 |
3.7567 |
3.2190 |
3.7567 |
3.2190 |
| H4 |
2.1488 |
1.0891 |
3.0316 |
| 2.7890 |
2.7890 |
2.1449 |
2.1449 |
2.5801 |
2.5801 |
3.0544 |
3.0544 |
3.7567 |
3.2190 |
3.7567 |
3.2190 |
2.5151 |
2.4717 |
2.5151 |
2.4717 |
| C5 |
1.5433 |
2.5709 |
2.1449 |
2.7890 |
| 2.5138 |
3.0410 |
3.9455 |
1.0870 |
2.8208 |
3.3492 |
4.2418 |
1.0852 |
1.0827 |
2.6830 |
3.4734 |
4.0532 |
2.7560 |
4.7381 |
4.2997 |
| C6 |
1.5433 |
2.5709 |
2.1449 |
2.7890 |
2.5138 |
| 3.9455 |
3.0410 |
2.8208 |
1.0870 |
4.2418 |
3.3492 |
2.6830 |
3.4734 |
1.0852 |
1.0827 |
4.7381 |
4.2997 |
4.0532 |
2.7560 |
| C7 |
2.5709 |
1.5433 |
2.7890 |
2.1449 |
3.0410 |
3.9455 |
| 2.5138 |
3.3492 |
4.2418 |
1.0870 |
2.8208 |
4.0532 |
2.7560 |
4.7381 |
4.2997 |
1.0852 |
1.0827 |
2.6830 |
3.4734 |
| C8 |
2.5709 |
1.5433 |
2.7890 |
2.1449 |
3.9455 |
3.0410 |
2.5138 |
| 4.2418 |
3.3492 |
2.8208 |
1.0870 |
4.7381 |
4.2997 |
4.0532 |
2.7560 |
2.6830 |
3.4734 |
1.0852 |
1.0827 |
| H9 |
2.1801 |
2.8011 |
3.0544 |
2.5801 |
1.0870 |
2.8208 |
3.3492 |
4.2418 |
| 2.6953 |
3.9392 |
4.7730 |
1.7541 |
1.7556 |
3.0874 |
3.8420 |
4.2074 |
2.9166 |
4.9150 |
4.4928 |
| H10 |
2.1801 |
2.8011 |
3.0544 |
2.5801 |
2.8208 |
1.0870 |
4.2418 |
3.3492 |
2.6953 |
| 4.7730 |
3.9392 |
3.0874 |
3.8420 |
1.7541 |
1.7556 |
4.9150 |
4.4928 |
4.2074 |
2.9166 |
| H11 |
2.8011 |
2.1801 |
2.5801 |
3.0544 |
3.3492 |
4.2418 |
1.0870 |
2.8208 |
3.9392 |
4.7730 |
| 2.6953 |
4.2074 |
2.9166 |
4.9150 |
4.4928 |
1.7541 |
1.7556 |
3.0874 |
3.8420 |
| H12 |
2.8011 |
2.1801 |
2.5801 |
3.0544 |
4.2418 |
3.3492 |
2.8208 |
1.0870 |
4.7730 |
3.9392 |
2.6953 |
| 4.9150 |
4.4928 |
4.2074 |
2.9166 |
3.0874 |
3.8420 |
1.7541 |
1.7556 |
| H13 |
2.1745 |
3.5104 |
2.5151 |
3.7567 |
1.0852 |
2.6830 |
4.0532 |
4.7381 |
1.7541 |
3.0874 |
4.2074 |
4.9150 |
| 1.7473 |
2.3950 |
3.6648 |
5.0942 |
3.7801 |
5.6291 |
4.9665 |
| H14 |
2.1964 |
2.8740 |
2.4717 |
3.2190 |
1.0827 |
3.4734 |
2.7560 |
4.2997 |
1.7556 |
3.8420 |
2.9166 |
4.4928 |
1.7473 |
| 3.6648 |
4.3329 |
3.7801 |
2.2311 |
4.9665 |
4.8736 |
| H15 |
2.1745 |
3.5104 |
2.5151 |
3.7567 |
2.6830 |
1.0852 |
4.7381 |
4.0532 |
3.0874 |
1.7541 |
4.9150 |
4.2074 |
2.3950 |
3.6648 |
| 1.7473 |
5.6291 |
4.9665 |
5.0942 |
3.7801 |
| H16 |
2.1964 |
2.8740 |
2.4717 |
3.2190 |
3.4734 |
1.0827 |
4.2997 |
2.7560 |
3.8420 |
1.7556 |
4.4928 |
2.9166 |
3.6648 |
4.3329 |
1.7473 |
| 4.9665 |
4.8736 |
3.7801 |
2.2311 |
| H17 |
3.5104 |
2.1745 |
3.7567 |
2.5151 |
4.0532 |
4.7381 |
1.0852 |
2.6830 |
4.2074 |
4.9150 |
1.7541 |
3.0874 |
5.0942 |
3.7801 |
5.6291 |
4.9665 |
| 1.7473 |
2.3950 |
3.6648 |
| H18 |
2.8740 |
2.1964 |
3.2190 |
2.4717 |
2.7560 |
4.2997 |
1.0827 |
3.4734 |
2.9166 |
4.4928 |
1.7556 |
3.8420 |
3.7801 |
2.2311 |
4.9665 |
4.8736 |
1.7473 |
| 3.6648 |
4.3329 |
| H19 |
3.5104 |
2.1745 |
3.7567 |
2.5151 |
4.7381 |
4.0532 |
2.6830 |
1.0852 |
4.9150 |
4.2074 |
3.0874 |
1.7541 |
5.6291 |
4.9665 |
5.0942 |
3.7801 |
2.3950 |
3.6648 |
| 1.7473 |
| H20 |
2.8740 |
2.1964 |
3.2190 |
2.4717 |
4.2997 |
2.7560 |
3.4734 |
1.0827 |
4.4928 |
2.9166 |
3.8420 |
1.7556 |
4.9665 |
4.8736 |
3.7801 |
2.2311 |
3.6648 |
4.3329 |
1.7473 |
|
Maximum atom distance is 5.6291Å
between atoms H13 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C7 |
112.189 |
|
C1 |
C2 |
C8 |
112.189 |
|
C2 |
C1 |
C5 |
112.189 |
|
C2 |
C1 |
C6 |
112.189 |
|
C5 |
C1 |
C6 |
109.059 |
|
C7 |
C2 |
C8 |
109.059 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
107.445 |
|
C1 |
C5 |
H9 |
110.763 |
|
C1 |
C5 |
H13 |
110.426 |
|
C1 |
C5 |
H14 |
112.336 |
|
C1 |
C6 |
H10 |
110.763 |
|
C1 |
C6 |
H15 |
110.426 |
|
C1 |
C6 |
H16 |
112.336 |
|
C2 |
C1 |
H3 |
107.445 |
|
C2 |
C7 |
H11 |
110.763 |
|
C2 |
C7 |
H17 |
110.426 |
|
C2 |
C7 |
H18 |
112.336 |
|
C2 |
C8 |
H12 |
110.763 |
|
C2 |
C8 |
H19 |
110.426 |
|
C2 |
C8 |
H20 |
112.336 |
|
H3 |
C1 |
C5 |
107.884 |
|
H3 |
C1 |
C6 |
107.884 |
|
H4 |
C2 |
C7 |
107.884 |
|
H4 |
C2 |
C8 |
107.884 |
|
H9 |
C5 |
H13 |
107.699 |
|
H9 |
C5 |
H14 |
108.023 |
|
H10 |
C6 |
H15 |
107.699 |
|
H10 |
C6 |
H16 |
108.023 |
|
H11 |
C7 |
H17 |
107.699 |
|
H11 |
C7 |
H18 |
108.023 |
|
H12 |
C8 |
H19 |
107.699 |
|
H12 |
C8 |
H20 |
108.023 |
|
H13 |
C5 |
H14 |
107.415 |
|
H15 |
C6 |
H16 |
107.415 |
|
H17 |
C7 |
H18 |
107.415 |
|
H19 |
C8 |
H20 |
107.415 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.