|
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 C7H16 (heptane)
1A1 C2V
1910171554
InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3 INChIKey=IMNFDUFMRHMDMM-UHFFFAOYSA-N
CCD/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.4965 |
|
0.4965 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2778 |
-0.3446 |
|
-0.3446 |
0.0000 |
1.2778 |
| C3 |
0.0000 |
-1.2778 |
-0.3446 |
|
-0.3446 |
0.0000 |
-1.2778 |
| C4 |
0.0000 |
2.5565 |
0.4955 |
|
0.4955 |
0.0000 |
2.5565 |
| C5 |
0.0000 |
-2.5565 |
0.4955 |
|
0.4955 |
0.0000 |
-2.5565 |
| C6 |
0.0000 |
3.8278 |
-0.3539 |
|
-0.3539 |
0.0000 |
3.8278 |
| C7 |
0.0000 |
-3.8278 |
-0.3539 |
|
-0.3539 |
0.0000 |
-3.8278 |
| H8 |
-0.8799 |
0.0000 |
1.1582 |
|
1.1582 |
-0.8799 |
-0.0000 |
| H9 |
0.8799 |
0.0000 |
1.1582 |
|
1.1582 |
0.8799 |
0.0000 |
| H10 |
-0.8799 |
1.2786 |
-1.0065 |
|
-1.0065 |
-0.8799 |
1.2786 |
| H11 |
0.8799 |
1.2786 |
-1.0065 |
|
-1.0065 |
0.8799 |
1.2786 |
| H12 |
0.8799 |
-1.2786 |
-1.0065 |
|
-1.0065 |
0.8799 |
-1.2786 |
| H13 |
-0.8799 |
-1.2786 |
-1.0065 |
|
-1.0065 |
-0.8799 |
-1.2786 |
| H14 |
0.8793 |
2.5545 |
1.1562 |
|
1.1562 |
0.8793 |
2.5545 |
| H15 |
-0.8793 |
2.5545 |
1.1562 |
|
1.1562 |
-0.8793 |
2.5545 |
| H16 |
-0.8793 |
-2.5545 |
1.1562 |
|
1.1562 |
-0.8793 |
-2.5545 |
| H17 |
0.8793 |
-2.5545 |
1.1562 |
|
1.1562 |
0.8793 |
-2.5545 |
| H18 |
0.0000 |
4.7284 |
0.2720 |
|
0.2720 |
0.0000 |
4.7284 |
| H19 |
0.8860 |
3.8675 |
-1.0002 |
|
-1.0002 |
0.8860 |
3.8675 |
| H20 |
-0.8860 |
3.8675 |
-1.0002 |
|
-1.0002 |
-0.8860 |
3.8675 |
| H21 |
0.0000 |
-4.7284 |
0.2720 |
|
0.2720 |
0.0000 |
-4.7284 |
| H22 |
-0.8860 |
-3.8675 |
-1.0002 |
|
-1.0002 |
-0.8860 |
-3.8675 |
| H23 |
0.8860 |
-3.8675 |
-1.0002 |
|
-1.0002 |
0.8860 |
-3.8675 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
H21 |
H22 |
H23 |
| C1 |
|
1.5298 |
1.5298 |
2.5565 |
2.5565 |
3.9212 |
3.9212 |
1.1010 |
1.1010 |
2.1605 |
2.1605 |
2.1605 |
2.1605 |
2.7810 |
2.7810 |
2.7810 |
2.7810 |
4.7337 |
4.2406 |
4.2406 |
4.7337 |
4.2406 |
4.2406 |
| C2 |
1.5298 |
| 2.5557 |
1.5299 |
3.9253 |
2.5500 |
5.1057 |
2.1600 |
2.1600 |
1.1010 |
1.1010 |
2.7834 |
2.7834 |
2.1577 |
2.1577 |
4.2087 |
4.2087 |
3.5052 |
2.8144 |
2.8144 |
6.0378 |
5.2620 |
5.2620 |
| C3 |
1.5298 |
2.5557 |
| 3.9253 |
1.5299 |
5.1057 |
2.5500 |
2.1600 |
2.1600 |
2.7834 |
2.7834 |
1.1010 |
1.1010 |
4.2087 |
4.2087 |
2.1577 |
2.1577 |
6.0378 |
5.2620 |
5.2620 |
3.5052 |
2.8144 |
2.8144 |
| C4 |
2.5565 |
1.5299 |
3.9253 |
| 5.1130 |
1.5290 |
6.4406 |
2.7837 |
2.7837 |
2.1594 |
2.1594 |
4.2116 |
4.2116 |
1.0999 |
1.0999 |
5.2280 |
5.2280 |
2.1834 |
2.1773 |
2.1773 |
7.2883 |
6.6550 |
6.6550 |
| C5 |
2.5565 |
3.9253 |
1.5299 |
5.1130 |
| 6.4406 |
1.5290 |
2.7837 |
2.7837 |
4.2116 |
4.2116 |
2.1594 |
2.1594 |
5.2280 |
5.2280 |
1.0999 |
1.0999 |
7.2883 |
6.6550 |
6.6550 |
2.1834 |
2.1773 |
2.1773 |
| C6 |
3.9212 |
2.5500 |
5.1057 |
1.5290 |
6.4406 |
| 7.6557 |
4.2087 |
4.2087 |
2.7747 |
2.7747 |
5.2226 |
5.2226 |
2.1622 |
2.1622 |
6.6173 |
6.6173 |
1.0967 |
1.0974 |
1.0974 |
8.5791 |
7.7731 |
7.7731 |
| C7 |
3.9212 |
5.1057 |
2.5500 |
6.4406 |
1.5290 |
7.6557 |
| 4.2087 |
4.2087 |
5.2226 |
5.2226 |
2.7747 |
2.7747 |
6.6173 |
6.6173 |
2.1622 |
2.1622 |
8.5791 |
7.7731 |
7.7731 |
1.0967 |
1.0974 |
1.0974 |
| H8 |
1.1010 |
2.1600 |
2.1600 |
2.7837 |
2.7837 |
4.2087 |
4.2087 |
| 1.7599 |
2.5141 |
3.0688 |
3.0688 |
2.5141 |
3.1017 |
2.5545 |
2.5545 |
3.1017 |
4.8905 |
4.7681 |
4.4290 |
4.8905 |
4.4290 |
4.7681 |
| H9 |
1.1010 |
2.1600 |
2.1600 |
2.7837 |
2.7837 |
4.2087 |
4.2087 |
1.7599 |
| 3.0688 |
2.5141 |
2.5141 |
3.0688 |
2.5545 |
3.1017 |
3.1017 |
2.5545 |
4.8905 |
4.4290 |
4.7681 |
4.8905 |
4.7681 |
4.4290 |
| H10 |
2.1605 |
1.1010 |
2.7834 |
2.1594 |
4.2116 |
2.7747 |
5.2226 |
2.5141 |
3.0688 |
| 1.7598 |
3.1042 |
2.5571 |
3.0660 |
2.5110 |
4.4011 |
4.7397 |
3.7829 |
3.1338 |
2.5889 |
6.2042 |
5.1460 |
5.4406 |
| H11 |
2.1605 |
1.1010 |
2.7834 |
2.1594 |
4.2116 |
2.7747 |
5.2226 |
3.0688 |
2.5141 |
1.7598 |
| 2.5571 |
3.1042 |
2.5110 |
3.0660 |
4.7397 |
4.4011 |
3.7829 |
2.5889 |
3.1338 |
6.2042 |
5.4406 |
5.1460 |
| H12 |
2.1605 |
2.7834 |
1.1010 |
4.2116 |
2.1594 |
5.2226 |
2.7747 |
3.0688 |
2.5141 |
3.1042 |
2.5571 |
| 1.7598 |
4.4011 |
4.7397 |
3.0660 |
2.5110 |
6.2042 |
5.1460 |
5.4406 |
3.7829 |
3.1338 |
2.5889 |
| H13 |
2.1605 |
2.7834 |
1.1010 |
4.2116 |
2.1594 |
5.2226 |
2.7747 |
2.5141 |
3.0688 |
2.5571 |
3.1042 |
1.7598 |
| 4.7397 |
4.4011 |
2.5110 |
3.0660 |
6.2042 |
5.4406 |
5.1460 |
3.7829 |
2.5889 |
3.1338 |
| H14 |
2.7810 |
2.1577 |
4.2087 |
1.0999 |
5.2280 |
2.1622 |
6.6173 |
3.1017 |
2.5545 |
3.0660 |
2.5110 |
4.4011 |
4.7397 |
| 1.7587 |
5.4033 |
5.1091 |
2.5061 |
2.5246 |
3.0806 |
7.3889 |
7.0006 |
6.7744 |
| H15 |
2.7810 |
2.1577 |
4.2087 |
1.0999 |
5.2280 |
2.1622 |
6.6173 |
2.5545 |
3.1017 |
2.5110 |
3.0660 |
4.7397 |
4.4011 |
1.7587 |
| 5.1091 |
5.4033 |
2.5061 |
3.0806 |
2.5246 |
7.3889 |
6.7744 |
7.0006 |
| H16 |
2.7810 |
4.2087 |
2.1577 |
5.2280 |
1.0999 |
6.6173 |
2.1622 |
2.5545 |
3.1017 |
4.4011 |
4.7397 |
3.0660 |
2.5110 |
5.4033 |
5.1091 |
| 1.7587 |
7.3889 |
7.0006 |
6.7744 |
2.5061 |
2.5246 |
3.0806 |
| H17 |
2.7810 |
4.2087 |
2.1577 |
5.2280 |
1.0999 |
6.6173 |
2.1622 |
3.1017 |
2.5545 |
4.7397 |
4.4011 |
2.5110 |
3.0660 |
5.1091 |
5.4033 |
1.7587 |
| 7.3889 |
6.7744 |
7.0006 |
2.5061 |
3.0806 |
2.5246 |
| H18 |
4.7337 |
3.5052 |
6.0378 |
2.1834 |
7.2883 |
1.0967 |
8.5791 |
4.8905 |
4.8905 |
3.7829 |
3.7829 |
6.2042 |
6.2042 |
2.5061 |
2.5061 |
7.3889 |
7.3889 |
| 1.7733 |
1.7733 |
9.4568 |
8.7346 |
8.7346 |
| H19 |
4.2406 |
2.8144 |
5.2620 |
2.1773 |
6.6550 |
1.0974 |
7.7731 |
4.7681 |
4.4290 |
3.1338 |
2.5889 |
5.1460 |
5.4406 |
2.5246 |
3.0806 |
7.0006 |
6.7744 |
1.7733 |
| 1.7720 |
8.7346 |
7.9353 |
7.7350 |
| H20 |
4.2406 |
2.8144 |
5.2620 |
2.1773 |
6.6550 |
1.0974 |
7.7731 |
4.4290 |
4.7681 |
2.5889 |
3.1338 |
5.4406 |
5.1460 |
3.0806 |
2.5246 |
6.7744 |
7.0006 |
1.7733 |
1.7720 |
| 8.7346 |
7.7350 |
7.9353 |
| H21 |
4.7337 |
6.0378 |
3.5052 |
7.2883 |
2.1834 |
8.5791 |
1.0967 |
4.8905 |
4.8905 |
6.2042 |
6.2042 |
3.7829 |
3.7829 |
7.3889 |
7.3889 |
2.5061 |
2.5061 |
9.4568 |
8.7346 |
8.7346 |
| 1.7733 |
1.7733 |
| H22 |
4.2406 |
5.2620 |
2.8144 |
6.6550 |
2.1773 |
7.7731 |
1.0974 |
4.4290 |
4.7681 |
5.1460 |
5.4406 |
3.1338 |
2.5889 |
7.0006 |
6.7744 |
2.5246 |
3.0806 |
8.7346 |
7.9353 |
7.7350 |
1.7733 |
| 1.7720 |
| H23 |
4.2406 |
5.2620 |
2.8144 |
6.6550 |
2.1773 |
7.7731 |
1.0974 |
4.7681 |
4.4290 |
5.4406 |
5.1460 |
2.5889 |
3.1338 |
6.7744 |
7.0006 |
3.0806 |
2.5246 |
8.7346 |
7.7350 |
7.9353 |
1.7733 |
1.7720 |
|
Maximum atom distance is 9.4568Å
between atoms H18 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.339 |
|
C1 |
C3 |
C5 |
113.339 |
|
C2 |
C1 |
C3 |
113.293 |
|
C2 |
C4 |
C6 |
112.946 |
|
C3 |
C5 |
C7 |
112.946 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
109.332 |
|
C1 |
C2 |
H11 |
109.332 |
|
C1 |
C3 |
H12 |
109.332 |
|
C1 |
C3 |
H13 |
109.332 |
|
C2 |
C1 |
H8 |
109.296 |
|
C2 |
C1 |
H9 |
109.296 |
|
C2 |
C4 |
H14 |
109.170 |
|
C2 |
C4 |
H15 |
109.170 |
|
C3 |
C1 |
H8 |
109.296 |
|
C3 |
C1 |
H9 |
109.296 |
|
C3 |
C5 |
H16 |
109.170 |
|
C3 |
C5 |
H17 |
109.170 |
|
C4 |
C2 |
H10 |
109.241 |
|
C4 |
C2 |
H11 |
109.241 |
|
C4 |
C6 |
H18 |
111.452 |
|
C4 |
C6 |
H19 |
110.928 |
|
C4 |
C6 |
H20 |
110.928 |
|
C5 |
C3 |
H12 |
109.241 |
|
C5 |
C3 |
H13 |
109.241 |
|
C5 |
C7 |
H21 |
111.452 |
|
C5 |
C7 |
H22 |
110.928 |
|
C5 |
C7 |
H23 |
110.928 |
|
C6 |
C4 |
H14 |
109.583 |
|
C6 |
C4 |
H15 |
109.583 |
|
C7 |
C5 |
H16 |
109.583 |
|
C7 |
C5 |
H17 |
109.583 |
|
H8 |
C1 |
H9 |
106.112 |
|
H10 |
C2 |
H11 |
106.101 |
|
H12 |
C3 |
H13 |
106.101 |
|
H14 |
C4 |
H15 |
106.162 |
|
H16 |
C5 |
H17 |
106.162 |
|
H18 |
C6 |
H19 |
107.845 |
|
H18 |
C6 |
H20 |
107.845 |
|
H19 |
C6 |
H20 |
107.682 |
|
H21 |
C7 |
H22 |
107.845 |
|
H21 |
C7 |
H23 |
107.845 |
|
H22 |
C7 |
H23 |
107.682 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.