return to home page 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.
picture of heptane
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.