|
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
HF/LANL2DZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.4990 |
|
0.0000 |
0.4990 |
0.0000 |
| C2 |
0.0000 |
1.2839 |
-0.3479 |
|
1.2839 |
-0.3479 |
0.0000 |
| C3 |
0.0000 |
-1.2839 |
-0.3479 |
|
-1.2839 |
-0.3479 |
0.0000 |
| C4 |
0.0000 |
2.5684 |
0.4987 |
|
2.5684 |
0.4987 |
0.0000 |
| C5 |
0.0000 |
-2.5684 |
0.4987 |
|
-2.5684 |
0.4987 |
0.0000 |
| C6 |
0.0000 |
3.8468 |
-0.3552 |
|
3.8468 |
-0.3552 |
0.0000 |
| C7 |
0.0000 |
-3.8468 |
-0.3552 |
|
-3.8468 |
-0.3552 |
0.0000 |
| H8 |
-0.8715 |
0.0000 |
1.1502 |
|
0.0000 |
1.1502 |
-0.8715 |
| H9 |
0.8715 |
0.0000 |
1.1502 |
|
0.0000 |
1.1502 |
0.8715 |
| H10 |
-0.8714 |
1.2849 |
-0.9993 |
|
1.2849 |
-0.9993 |
-0.8714 |
| H11 |
0.8714 |
1.2849 |
-0.9993 |
|
1.2849 |
-0.9993 |
0.8714 |
| H12 |
0.8714 |
-1.2849 |
-0.9993 |
|
-1.2849 |
-0.9993 |
0.8714 |
| H13 |
-0.8714 |
-1.2849 |
-0.9993 |
|
-1.2849 |
-0.9993 |
-0.8714 |
| H14 |
0.8710 |
2.5690 |
1.1493 |
|
2.5690 |
1.1493 |
0.8710 |
| H15 |
-0.8710 |
2.5690 |
1.1493 |
|
2.5690 |
1.1493 |
-0.8710 |
| H16 |
-0.8710 |
-2.5690 |
1.1493 |
|
-2.5690 |
1.1493 |
-0.8710 |
| H17 |
0.8710 |
-2.5690 |
1.1493 |
|
-2.5690 |
1.1493 |
0.8710 |
| H18 |
0.0000 |
4.7360 |
0.2671 |
|
4.7360 |
0.2671 |
0.0000 |
| H19 |
0.8772 |
3.8881 |
-0.9939 |
|
3.8881 |
-0.9939 |
0.8772 |
| H20 |
-0.8772 |
3.8881 |
-0.9939 |
|
3.8881 |
-0.9939 |
-0.8772 |
| H21 |
0.0000 |
-4.7360 |
0.2671 |
|
-4.7360 |
0.2671 |
0.0000 |
| H22 |
-0.8772 |
-3.8881 |
-0.9939 |
|
-3.8881 |
-0.9939 |
-0.8772 |
| H23 |
0.8772 |
-3.8881 |
-0.9939 |
|
-3.8881 |
-0.9939 |
0.8772 |
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 |
|
1.5381 |
1.5381 |
2.5684 |
2.5684 |
3.9405 |
3.9405 |
1.0879 |
1.0879 |
2.1576 |
2.1576 |
2.1576 |
2.1576 |
2.7895 |
2.7895 |
2.7895 |
2.7895 |
4.7417 |
4.2563 |
4.2563 |
4.7417 |
4.2563 |
4.2563 |
| C2 |
1.5381 |
| 2.5679 |
1.5383 |
3.9442 |
2.5629 |
5.1307 |
2.1569 |
2.1569 |
1.0880 |
1.0880 |
2.7897 |
2.7897 |
2.1568 |
2.1568 |
4.2244 |
4.2244 |
3.5064 |
2.8229 |
2.8229 |
6.0513 |
5.2855 |
5.2855 |
| C3 |
1.5381 |
2.5679 |
| 3.9442 |
1.5383 |
5.1307 |
2.5629 |
2.1569 |
2.1569 |
2.7897 |
2.7897 |
1.0880 |
1.0880 |
4.2244 |
4.2244 |
2.1568 |
2.1568 |
6.0513 |
5.2855 |
5.2855 |
3.5064 |
2.8229 |
2.8229 |
| C4 |
2.5684 |
1.5383 |
3.9442 |
| 5.1367 |
1.5374 |
6.4718 |
2.7893 |
2.7893 |
2.1565 |
2.1565 |
4.2250 |
4.2250 |
1.0871 |
1.0871 |
5.2512 |
5.2512 |
2.1800 |
2.1770 |
2.1770 |
7.3080 |
6.6846 |
6.6846 |
| C5 |
2.5684 |
3.9442 |
1.5383 |
5.1367 |
| 6.4718 |
1.5374 |
2.7893 |
2.7893 |
4.2250 |
4.2250 |
2.1565 |
2.1565 |
5.2512 |
5.2512 |
1.0871 |
1.0871 |
7.3080 |
6.6846 |
6.6846 |
2.1800 |
2.1770 |
2.1770 |
| C6 |
3.9405 |
2.5629 |
5.1307 |
1.5374 |
6.4718 |
| 7.6936 |
4.2218 |
4.2218 |
2.7816 |
2.7816 |
5.2449 |
5.2449 |
2.1575 |
2.1575 |
6.6472 |
6.6472 |
1.0853 |
1.0859 |
1.0859 |
8.6054 |
7.8107 |
7.8107 |
| C7 |
3.9405 |
5.1307 |
2.5629 |
6.4718 |
1.5374 |
7.6936 |
| 4.2218 |
4.2218 |
5.2449 |
5.2449 |
2.7816 |
2.7816 |
6.6472 |
6.6472 |
2.1575 |
2.1575 |
8.6054 |
7.8107 |
7.8107 |
1.0853 |
1.0859 |
1.0859 |
| H8 |
1.0879 |
2.1569 |
2.1569 |
2.7893 |
2.7893 |
4.2218 |
4.2218 |
| 1.7430 |
2.5042 |
3.0511 |
3.0511 |
2.5042 |
3.1042 |
2.5690 |
2.5690 |
3.1042 |
4.8958 |
4.7721 |
4.4401 |
4.8958 |
4.4401 |
4.7721 |
| H9 |
1.0879 |
2.1569 |
2.1569 |
2.7893 |
2.7893 |
4.2218 |
4.2218 |
1.7430 |
| 3.0511 |
2.5042 |
2.5042 |
3.0511 |
2.5690 |
3.1042 |
3.1042 |
2.5690 |
4.8958 |
4.4401 |
4.7721 |
4.8958 |
4.7721 |
4.4401 |
| H10 |
2.1576 |
1.0880 |
2.7897 |
2.1565 |
4.2250 |
2.7816 |
5.2449 |
2.5042 |
3.0511 |
| 1.7429 |
3.1051 |
2.5698 |
3.0498 |
2.5031 |
4.4124 |
4.7440 |
3.7780 |
3.1360 |
2.6032 |
6.2140 |
5.1730 |
5.4606 |
| H11 |
2.1576 |
1.0880 |
2.7897 |
2.1565 |
4.2250 |
2.7816 |
5.2449 |
3.0511 |
2.5042 |
1.7429 |
| 2.5698 |
3.1051 |
2.5031 |
3.0498 |
4.7440 |
4.4124 |
3.7780 |
2.6032 |
3.1360 |
6.2140 |
5.4606 |
5.1730 |
| H12 |
2.1576 |
2.7897 |
1.0880 |
4.2250 |
2.1565 |
5.2449 |
2.7816 |
3.0511 |
2.5042 |
3.1051 |
2.5698 |
| 1.7429 |
4.4124 |
4.7440 |
3.0498 |
2.5031 |
6.2140 |
5.1730 |
5.4606 |
3.7780 |
3.1360 |
2.6032 |
| H13 |
2.1576 |
2.7897 |
1.0880 |
4.2250 |
2.1565 |
5.2449 |
2.7816 |
2.5042 |
3.0511 |
2.5698 |
3.1051 |
1.7429 |
| 4.7440 |
4.4124 |
2.5031 |
3.0498 |
6.2140 |
5.4606 |
5.1730 |
3.7780 |
2.6032 |
3.1360 |
| H14 |
2.7895 |
2.1568 |
4.2244 |
1.0871 |
5.2512 |
2.1575 |
6.6472 |
3.1042 |
2.5690 |
3.0498 |
2.5031 |
4.4124 |
4.7440 |
| 1.7419 |
5.4253 |
5.1381 |
2.4965 |
2.5166 |
3.0642 |
7.4095 |
7.0246 |
6.8036 |
| H15 |
2.7895 |
2.1568 |
4.2244 |
1.0871 |
5.2512 |
2.1575 |
6.6472 |
2.5690 |
3.1042 |
2.5031 |
3.0498 |
4.7440 |
4.4124 |
1.7419 |
| 5.1381 |
5.4253 |
2.4965 |
3.0642 |
2.5166 |
7.4095 |
6.8036 |
7.0246 |
| H16 |
2.7895 |
4.2244 |
2.1568 |
5.2512 |
1.0871 |
6.6472 |
2.1575 |
2.5690 |
3.1042 |
4.4124 |
4.7440 |
3.0498 |
2.5031 |
5.4253 |
5.1381 |
| 1.7419 |
7.4095 |
7.0246 |
6.8036 |
2.4965 |
2.5166 |
3.0642 |
| H17 |
2.7895 |
4.2244 |
2.1568 |
5.2512 |
1.0871 |
6.6472 |
2.1575 |
3.1042 |
2.5690 |
4.7440 |
4.4124 |
2.5031 |
3.0498 |
5.1381 |
5.4253 |
1.7419 |
| 7.4095 |
6.8036 |
7.0246 |
2.4965 |
3.0642 |
2.5166 |
| H18 |
4.7417 |
3.5064 |
6.0513 |
2.1800 |
7.3080 |
1.0853 |
8.6054 |
4.8958 |
4.8958 |
3.7780 |
3.7780 |
6.2140 |
6.2140 |
2.4965 |
2.4965 |
7.4095 |
7.4095 |
| 1.7546 |
1.7546 |
9.4720 |
8.7599 |
8.7599 |
| H19 |
4.2563 |
2.8229 |
5.2855 |
2.1770 |
6.6846 |
1.0859 |
7.8107 |
4.7721 |
4.4401 |
3.1360 |
2.6032 |
5.1730 |
5.4606 |
2.5166 |
3.0642 |
7.0246 |
6.8036 |
1.7546 |
| 1.7545 |
8.7599 |
7.9717 |
7.7762 |
| H20 |
4.2563 |
2.8229 |
5.2855 |
2.1770 |
6.6846 |
1.0859 |
7.8107 |
4.4401 |
4.7721 |
2.6032 |
3.1360 |
5.4606 |
5.1730 |
3.0642 |
2.5166 |
6.8036 |
7.0246 |
1.7546 |
1.7545 |
| 8.7599 |
7.7762 |
7.9717 |
| H21 |
4.7417 |
6.0513 |
3.5064 |
7.3080 |
2.1800 |
8.6054 |
1.0853 |
4.8958 |
4.8958 |
6.2140 |
6.2140 |
3.7780 |
3.7780 |
7.4095 |
7.4095 |
2.4965 |
2.4965 |
9.4720 |
8.7599 |
8.7599 |
| 1.7546 |
1.7546 |
| H22 |
4.2563 |
5.2855 |
2.8229 |
6.6846 |
2.1770 |
7.8107 |
1.0859 |
4.4401 |
4.7721 |
5.1730 |
5.4606 |
3.1360 |
2.6032 |
7.0246 |
6.8036 |
2.5166 |
3.0642 |
8.7599 |
7.9717 |
7.7762 |
1.7546 |
| 1.7545 |
| H23 |
4.2563 |
5.2855 |
2.8229 |
6.6846 |
2.1770 |
7.8107 |
1.0859 |
4.7721 |
4.4401 |
5.4606 |
5.1730 |
2.6032 |
3.1360 |
6.8036 |
7.0246 |
3.0642 |
2.5166 |
8.7599 |
7.7762 |
7.9717 |
1.7546 |
1.7545 |
|
Maximum atom distance is 9.4720Å
between atoms H18 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.201 |
|
C1 |
C3 |
C5 |
113.201 |
|
C2 |
C1 |
C3 |
113.182 |
|
C2 |
C4 |
C6 |
112.869 |
|
C3 |
C5 |
C7 |
112.869 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
109.293 |
|
C1 |
C2 |
H11 |
109.293 |
|
C1 |
C3 |
H12 |
109.293 |
|
C1 |
C3 |
H13 |
109.293 |
|
C2 |
C1 |
H8 |
109.243 |
|
C2 |
C1 |
H9 |
109.243 |
|
C2 |
C4 |
H14 |
109.261 |
|
C2 |
C4 |
H15 |
109.261 |
|
C3 |
C1 |
H8 |
109.243 |
|
C3 |
C1 |
H9 |
109.243 |
|
C3 |
C5 |
H16 |
109.261 |
|
C3 |
C5 |
H17 |
109.261 |
|
C4 |
C2 |
H10 |
109.192 |
|
C4 |
C2 |
H11 |
109.192 |
|
C4 |
C6 |
H18 |
111.273 |
|
C4 |
C6 |
H19 |
110.997 |
|
C4 |
C6 |
H20 |
110.997 |
|
C5 |
C3 |
H12 |
109.192 |
|
C5 |
C3 |
H13 |
109.192 |
|
C5 |
C7 |
H21 |
111.273 |
|
C5 |
C7 |
H22 |
110.997 |
|
C5 |
C7 |
H23 |
110.997 |
|
C6 |
C4 |
H14 |
109.382 |
|
C6 |
C4 |
H15 |
109.382 |
|
C7 |
C5 |
H16 |
109.382 |
|
C7 |
C5 |
H17 |
109.382 |
|
H8 |
C1 |
H9 |
106.464 |
|
H10 |
C2 |
H11 |
106.448 |
|
H12 |
C3 |
H13 |
106.448 |
|
H14 |
C4 |
H15 |
106.484 |
|
H16 |
C5 |
H17 |
106.484 |
|
H18 |
C6 |
H19 |
107.824 |
|
H18 |
C6 |
H20 |
107.824 |
|
H19 |
C6 |
H20 |
107.769 |
|
H21 |
C7 |
H22 |
107.824 |
|
H21 |
C7 |
H23 |
107.824 |
|
H22 |
C7 |
H23 |
107.769 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.