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Geometry for C9H20 (Nonane) 1A1 C2V

1910171554
InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3 INChIKey=BKIMMITUMNQMOS-UHFFFAOYSA-N

PBEPBE/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3591   0.3591 0.0000 0.0000
C2 0.0000 1.2836 -0.4806   -0.4806 0.0000 1.2836
C3 0.0000 -1.2836 -0.4806   -0.4806 0.0000 -1.2836
C4 0.0000 2.5666 0.3598   0.3598 0.0000 2.5666
C5 0.0000 -2.5666 0.3598   0.3598 0.0000 -2.5666
C6 0.0000 3.8513 -0.4785   -0.4785 0.0000 3.8513
C7 0.0000 -3.8513 -0.4785   -0.4785 0.0000 -3.8513
C8 0.0000 5.1262 0.3716   0.3716 0.0000 5.1262
C9 0.0000 -5.1262 0.3716   0.3716 0.0000 -5.1262
H10 0.8827 0.0000 1.0276   1.0276 0.8827 0.0000
H11 -0.8827 0.0000 1.0276   1.0276 -0.8827 0.0000
H12 0.8827 1.2838 -1.1490   -1.1490 0.8827 1.2838
H13 -0.8827 1.2838 -1.1490   -1.1490 -0.8827 1.2838
H14 -0.8827 -1.2838 -1.1490   -1.1490 -0.8827 -1.2838
H15 0.8827 -1.2838 -1.1490   -1.1490 0.8827 -1.2838
H16 0.8826 2.5669 1.0286   1.0286 0.8826 2.5669
H17 -0.8826 2.5669 1.0286   1.0286 -0.8826 2.5669
H18 -0.8826 -2.5669 1.0286   1.0286 -0.8826 -2.5669
H19 0.8826 -2.5669 1.0286   1.0286 0.8826 -2.5669
H20 -0.8822 3.8495 -1.1458   -1.1458 -0.8822 3.8495
H21 0.8822 3.8495 -1.1458   -1.1458 0.8822 3.8495
H22 0.8822 -3.8495 -1.1458   -1.1458 0.8822 -3.8495
H23 -0.8822 -3.8495 -1.1458   -1.1458 -0.8822 -3.8495
H24 0.0000 6.0331 -0.2545   -0.2545 0.0000 6.0331
H25 -0.8889 5.1697 1.0237   1.0237 -0.8889 5.1697
H26 0.8889 5.1697 1.0237   1.0237 0.8889 5.1697
H27 0.0000 -6.0331 -0.2545   -0.2545 0.0000 -6.0331
H28 0.8889 -5.1697 1.0237   1.0237 0.8889 -5.1697
H29 -0.8889 -5.1697 1.0237   1.0237 -0.8889 -5.1697
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 H21 H22 H23 H24 H25 H26 H27 H28 H29
C1 1.5339 1.5339 2.5666 2.5666 3.9413 3.9413 5.1262 5.1262 1.1072 1.1072 2.1684 2.1684 2.1684 2.1684 2.7957 2.7957 2.7957 2.7957 4.2263 4.2263 4.2263 4.2263 6.0642 5.2875 5.2875 6.0642 5.2875 5.2875
C2 1.5339 2.5673 1.5337 3.9409 2.5677 5.1350 3.9359 6.4662 2.1683 2.1683 1.1072 1.1072 2.7960 2.7960 2.1687 2.1687 4.2289 4.2289 2.7936 2.7936 5.2507 5.2507 4.7548 4.2609 4.2609 7.3202 6.6857 6.6857
C3 1.5339 2.5673 3.9409 1.5337 5.1350 2.5677 6.4662 3.9359 2.1683 2.1683 2.7960 2.7960 1.1072 1.1072 4.2289 4.2289 2.1687 2.1687 5.2507 5.2507 2.7936 2.7936 7.3202 6.6857 6.6857 4.7548 4.2609 4.2609
C4 2.5666 1.5337 3.9409 5.1332 1.5340 6.4724 2.5597 7.6928 2.7951 2.7951 2.1682 2.1682 4.2286 4.2286 1.1074 1.1074 5.2516 5.2516 2.1659 2.1659 6.6491 6.6491 3.5205 2.8297 2.8297 8.6216 7.8155 7.8155
C5 2.5666 3.9409 1.5337 5.1332 6.4724 1.5340 7.6928 2.5597 2.7951 2.7951 4.2286 4.2286 2.1682 2.1682 5.2516 5.2516 1.1074 1.1074 6.6491 6.6491 2.1659 2.1659 8.6216 7.8155 7.8155 3.5205 2.8297 2.8297
C6 3.9413 2.5677 5.1350 1.5340 6.4724 7.7026 1.5323 9.0177 4.2285 4.2285 2.7966 2.7966 5.2534 5.2534 2.1680 2.1680 6.6516 6.6516 1.1062 1.1062 7.7798 7.7798 2.1932 2.1875 2.1875 9.8869 9.1884 9.1884
C7 3.9413 5.1350 2.5677 6.4724 1.5340 7.7026 9.0177 1.5323 4.2285 4.2285 5.2534 5.2534 2.7966 2.7966 6.6516 6.6516 2.1680 2.1680 7.7798 7.7798 1.1062 1.1062 9.8869 9.1884 9.1884 2.1932 2.1875 2.1875
C8 5.1262 3.9359 6.4662 2.5597 7.6928 1.5323 9.0177 10.2524 5.2429 5.2429 4.2256 4.2256 6.6468 6.6468 2.7858 2.7858 7.7714 7.7714 2.1705 2.1705 9.1457 9.1457 1.1020 1.1033 1.1033 11.1768 10.3548 10.3548
C9 5.1262 6.4662 3.9359 7.6928 2.5597 9.0177 1.5323 10.2524 5.2429 5.2429 6.6468 6.6468 4.2256 4.2256 7.7714 7.7714 2.7858 2.7858 9.1457 9.1457 2.1705 2.1705 11.1768 10.3548 10.3548 1.1020 1.1033 1.1033
H10 1.1072 2.1683 2.1683 2.7951 2.7951 4.2285 4.2285 5.2429 5.2429 1.7653 2.5270 3.0826 3.0826 2.5270 2.5669 3.1153 3.1153 2.5669 4.7599 4.4206 4.4206 4.7599 6.2306 5.4649 5.1697 6.2306 5.1697 5.4649
H11 1.1072 2.1683 2.1683 2.7951 2.7951 4.2285 4.2285 5.2429 5.2429 1.7653 3.0826 2.5270 2.5270 3.0826 3.1153 2.5669 2.5669 3.1153 4.4206 4.7599 4.7599 4.4206 6.2306 5.1697 5.4649 6.2306 5.4649 5.1697
H12 2.1684 1.1072 2.7960 2.1682 4.2286 2.7966 5.2534 4.2256 6.6468 2.5270 3.0826 1.7654 3.1160 2.5676 2.5275 3.0830 4.7630 4.4238 3.1141 2.5657 5.1333 5.4282 4.9127 4.7917 4.4521 7.4240 6.8095 7.0362
H13 2.1684 1.1072 2.7960 2.1682 4.2286 2.7966 5.2534 4.2256 6.6468 3.0826 2.5270 1.7654 2.5676 3.1160 3.0830 2.5275 4.4238 4.7630 2.5657 3.1141 5.4282 5.1333 4.9127 4.4521 4.7917 7.4240 7.0362 6.8095
H14 2.1684 2.7960 1.1072 4.2286 2.1682 5.2534 2.7966 6.6468 4.2256 3.0826 2.5270 3.1160 2.5676 1.7654 4.7630 4.4238 2.5275 3.0830 5.1333 5.4282 3.1141 2.5657 7.4240 6.8095 7.0362 4.9127 4.7917 4.4521
H15 2.1684 2.7960 1.1072 4.2286 2.1682 5.2534 2.7966 6.6468 4.2256 2.5270 3.0826 2.5676 3.1160 1.7654 4.4238 4.7630 3.0830 2.5275 5.4282 5.1333 2.5657 3.1141 7.4240 7.0362 6.8095 4.9127 4.4521 4.7917
H16 2.7957 2.1687 4.2289 1.1074 5.2516 2.1680 6.6516 2.7858 7.7714 2.5669 3.1153 2.5275 3.0830 4.7630 4.4238 1.7652 5.4288 5.1338 3.0802 2.5245 6.7748 7.0009 3.8000 3.1485 2.6028 8.7399 7.7367 7.9369
H17 2.7957 2.1687 4.2289 1.1074 5.2516 2.1680 6.6516 2.7858 7.7714 3.1153 2.5669 3.0830 2.5275 4.4238 4.7630 1.7652 5.1338 5.4288 2.5245 3.0802 7.0009 6.7748 3.8000 2.6028 3.1485 8.7399 7.9369 7.7367
H18 2.7957 4.2289 2.1687 5.2516 1.1074 6.6516 2.1680 7.7714 2.7858 3.1153 2.5669 4.7630 4.4238 2.5275 3.0830 5.4288 5.1338 1.7652 6.7748 7.0009 3.0802 2.5245 8.7399 7.7367 7.9369 3.8000 3.1485 2.6028
H19 2.7957 4.2289 2.1687 5.2516 1.1074 6.6516 2.1680 7.7714 2.7858 2.5669 3.1153 4.4238 4.7630 3.0830 2.5275 5.1338 5.4288 1.7652 7.0009 6.7748 2.5245 3.0802 8.7399 7.9369 7.7367 3.8000 2.6028 3.1485
H20 4.2263 2.7936 5.2507 2.1659 6.6491 1.1062 7.7798 2.1705 9.1457 4.7599 4.4206 3.1141 2.5657 5.1333 5.4282 3.0802 2.5245 6.7748 7.0009 1.7645 7.8985 7.6989 2.5181 2.5397 3.0963 9.9618 9.4440 9.2765
H21 4.2263 2.7936 5.2507 2.1659 6.6491 1.1062 7.7798 2.1705 9.1457 4.4206 4.7599 2.5657 3.1141 5.4282 5.1333 2.5245 3.0802 7.0009 6.7748 1.7645 7.6989 7.8985 2.5181 3.0963 2.5397 9.9618 9.2765 9.4440
H22 4.2263 5.2507 2.7936 6.6491 2.1659 7.7798 1.1062 9.1457 2.1705 4.4206 4.7599 5.1333 5.4282 3.1141 2.5657 6.7748 7.0009 3.0802 2.5245 7.8985 7.6989 1.7645 9.9618 9.4440 9.2765 2.5181 2.5397 3.0963
H23 4.2263 5.2507 2.7936 6.6491 2.1659 7.7798 1.1062 9.1457 2.1705 4.7599 4.4206 5.4282 5.1333 2.5657 3.1141 7.0009 6.7748 2.5245 3.0802 7.6989 7.8985 1.7645 9.9618 9.2765 9.4440 2.5181 3.0963 2.5397
H24 6.0642 4.7548 7.3202 3.5205 8.6216 2.1932 9.8869 1.1020 11.1768 6.2306 6.2306 4.9127 4.9127 7.4240 7.4240 3.8000 3.8000 8.7399 8.7399 2.5181 2.5181 9.9618 9.9618 1.7803 1.7803 12.0661 11.3105 11.3105
H25 5.2875 4.2609 6.6857 2.8297 7.8155 2.1875 9.1884 1.1033 10.3548 5.4649 5.1697 4.7917 4.4521 6.8095 7.0362 3.1485 2.6028 7.7367 7.9369 2.5397 3.0963 9.4440 9.2765 1.7803 1.7778 11.3105 10.4912 10.3395
H26 5.2875 4.2609 6.6857 2.8297 7.8155 2.1875 9.1884 1.1033 10.3548 5.1697 5.4649 4.4521 4.7917 7.0362 6.8095 2.6028 3.1485 7.9369 7.7367 3.0963 2.5397 9.2765 9.4440 1.7803 1.7778 11.3105 10.3395 10.4912
H27 6.0642 7.3202 4.7548 8.6216 3.5205 9.8869 2.1932 11.1768 1.1020 6.2306 6.2306 7.4240 7.4240 4.9127 4.9127 8.7399 8.7399 3.8000 3.8000 9.9618 9.9618 2.5181 2.5181 12.0661 11.3105 11.3105 1.7803 1.7803
H28 5.2875 6.6857 4.2609 7.8155 2.8297 9.1884 2.1875 10.3548 1.1033 5.1697 5.4649 6.8095 7.0362 4.7917 4.4521 7.7367 7.9369 3.1485 2.6028 9.4440 9.2765 2.5397 3.0963 11.3105 10.4912 10.3395 1.7803 1.7778
H29 5.2875 6.6857 4.2609 7.8155 2.8297 9.1884 2.1875 10.3548 1.1033 5.4649 5.1697 7.0362 6.8095 4.4521 4.7917 7.9369 7.7367 2.6028 3.1485 9.2765 9.4440 3.0963 2.5397 11.3105 10.3395 10.4912 1.7803 1.7778
Maximum atom distance is 12.0661Å between atoms H24 and H27.
picture of Nonane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 113.583 C1 C3 C5 113.583
C2 C1 C3 113.619 C2 C4 C6 113.647
C3 C5 C7 113.647 C4 C6 C8 113.180
C5 C7 C9 113.180
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 109.305 C1 C2 H13 109.305
C1 C3 H14 109.305 C1 C3 H15 109.305
C2 C1 H10 109.299 C2 C1 H11 109.299
C2 C4 H16 109.340 C2 C4 H17 109.340
C3 C1 H10 109.299 C3 C1 H11 109.299
C3 C5 H18 109.340 C3 C5 H19 109.340
C4 C2 H12 109.310 C4 C2 H13 109.310
C4 C6 H20 109.163 C4 C6 H21 109.163
C5 C3 H14 109.310 C5 C3 H15 109.310
C5 C7 H22 109.163 C5 C7 H23 109.163
C6 C4 H16 109.257 C6 C4 H17 109.257
C6 C8 H24 111.683 C6 C8 H25 111.145
C6 C8 H26 111.145 C7 C5 H14 96.614
C7 C5 H15 96.614 C7 C9 H27 111.683
C7 C9 H28 111.145 C7 C9 H29 111.145
C8 C6 H20 109.637 C8 C6 H21 109.637
C9 C7 H22 109.637 C9 C7 H23 109.637
H10 C1 H11 105.723 H12 C2 H13 105.730
H14 C3 H15 105.730 H16 C4 H17 105.693
H18 C5 H19 105.693 H20 C6 H21 105.795
H22 C7 H23 105.795 H24 C8 H25 107.659
H24 C8 H26 107.659 H25 C8 H26 107.348
H27 C9 H28 107.659 H27 C9 H29 107.659
H28 C9 H29 107.348

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.