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Geometry for C7H12 (Norbornane) 1A1 C2V

1910171554
InChI=1S/C7H12/c1-2-7-4-3-6(1)5-7/h6-7H,1-5H2 INChIKey=UMRZSTCPUPJPOJ-UHFFFAOYSA-N

B3LYPultrafine/aug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3855   0.0000 0.0000 1.3855
C2 0.0000 1.1306 0.3385   0.0000 1.1306 0.3385
C3 0.0000 -1.1306 0.3385   0.0000 -1.1306 0.3385
C4 1.2528 0.7809 -0.4922   1.2528 0.7809 -0.4922
C5 -1.2528 0.7809 -0.4922   -1.2528 0.7809 -0.4922
C6 -1.2528 -0.7809 -0.4922   -1.2528 -0.7809 -0.4922
C7 1.2528 -0.7809 -0.4922   1.2528 -0.7809 -0.4922
H8 -0.8874 0.0000 2.0207   -0.8874 0.0000 2.0207
H9 0.8874 0.0000 2.0207   0.8874 0.0000 2.0207
H10 0.0000 2.1474 0.7276   0.0000 2.1474 0.7276
H11 0.0000 -2.1474 0.7276   0.0000 -2.1474 0.7276
H12 2.1534 1.1731 -0.0181   2.1534 1.1731 -0.0181
H13 -2.1534 -1.1731 -0.0181   -2.1534 -1.1731 -0.0181
H14 2.1534 -1.1731 -0.0181   2.1534 -1.1731 -0.0181
H15 -2.1534 1.1731 -0.0181   -2.1534 1.1731 -0.0181
H16 1.2066 -1.2021 -1.4968   1.2066 -1.2021 -1.4968
H17 -1.2066 1.2021 -1.4968   -1.2066 1.2021 -1.4968
H18 1.2066 1.2021 -1.4968   1.2066 1.2021 -1.4968
H19 -1.2066 -1.2021 -1.4968   -1.2066 -1.2021 -1.4968
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19
C1 1.5410 1.5410 2.3885 2.3885 2.3885 2.3885 1.0913 1.0913 2.2460 2.2460 2.8255 2.8255 2.8255 2.8255 3.3480 3.3480 3.3480 3.3480
C2 1.5410 2.2612 1.5433 1.5433 2.4317 2.4317 2.2126 2.2126 1.0888 3.3010 2.1832 3.1736 3.1736 2.1832 3.2040 2.1976 2.1976 3.2040
C3 1.5410 2.2612 2.4317 2.4317 1.5433 1.5433 2.2126 2.2126 3.3010 1.0888 3.1736 2.1832 2.1832 3.1736 2.1976 3.2040 3.2040 2.1976
C4 2.3885 1.5433 2.4317 2.5056 2.9525 1.5617 3.3918 2.6566 2.2192 3.4106 1.0908 3.9554 2.2032 3.4614 2.2235 2.6900 1.0904 3.3152
C5 2.3885 1.5433 2.4317 2.5056 1.5617 2.9525 2.6566 3.3918 2.2192 3.4106 3.4614 2.2032 3.9554 1.0908 3.3152 1.0904 2.6900 2.2235
C6 2.3885 2.4317 1.5433 2.9525 1.5617 2.5056 2.6566 3.3918 3.4106 2.2192 3.9554 1.0908 3.4614 2.2032 2.6900 2.2235 3.3152 1.0904
C7 2.3885 2.4317 1.5433 1.5617 2.9525 2.5056 3.3918 2.6566 3.4106 2.2192 2.2032 3.4614 1.0908 3.9554 1.0904 3.3152 2.2235 2.6900
H8 1.0913 2.2126 2.2126 3.3918 2.6566 2.6566 3.3918 1.7747 2.6591 2.6591 3.8444 2.6713 3.8444 2.6713 4.2665 3.7310 4.2665 3.7310
H9 1.0913 2.2126 2.2126 2.6566 3.3918 3.3918 2.6566 1.7747 2.6591 2.6591 2.6713 3.8444 2.6713 3.8444 3.7310 4.2665 3.7310 4.2665
H10 2.2460 1.0888 3.3010 2.2192 2.2192 3.4106 3.4106 2.6591 2.6591 4.2949 2.4784 4.0273 4.0273 2.4784 4.1981 2.7014 2.7014 4.1981
H11 2.2460 3.3010 1.0888 3.4106 3.4106 2.2192 2.2192 2.6591 2.6591 4.2949 4.0273 2.4784 2.4784 4.0273 2.7014 4.1981 4.1981 2.7014
H12 2.8255 2.1832 3.1736 1.0908 3.4614 3.9554 2.2032 3.8444 2.6713 2.4784 4.0273 4.9045 2.3462 4.3069 2.9538 3.6712 1.7561 4.3725
H13 2.8255 3.1736 2.1832 3.9554 2.2032 1.0908 3.4614 2.6713 3.8444 4.0273 2.4784 4.9045 4.3069 2.3462 3.6712 2.9538 4.3725 1.7561
H14 2.8255 3.1736 2.1832 2.2032 3.9554 3.4614 1.0908 3.8444 2.6713 4.0273 2.4784 2.3462 4.3069 4.9045 1.7561 4.3725 2.9538 3.6712
H15 2.8255 2.1832 3.1736 3.4614 1.0908 2.2032 3.9554 2.6713 3.8444 2.4784 4.0273 4.3069 2.3462 4.9045 4.3725 1.7561 3.6712 2.9538
H16 3.3480 3.2040 2.1976 2.2235 3.3152 2.6900 1.0904 4.2665 3.7310 4.1981 2.7014 2.9538 3.6712 1.7561 4.3725 3.4066 2.4043 2.4133
H17 3.3480 2.1976 3.2040 2.6900 1.0904 2.2235 3.3152 3.7310 4.2665 2.7014 4.1981 3.6712 2.9538 4.3725 1.7561 3.4066 2.4133 2.4043
H18 3.3480 2.1976 3.2040 1.0904 2.6900 3.3152 2.2235 4.2665 3.7310 2.7014 4.1981 1.7561 4.3725 2.9538 3.6712 2.4043 2.4133 3.4066
H19 3.3480 3.2040 2.1976 3.3152 2.2235 1.0904 2.6900 3.7310 4.2665 4.1981 2.7014 4.3725 1.7561 3.6712 2.9538 2.4133 2.4043 3.4066
Maximum atom distance is 4.9045Å between atoms H12 and H13.
picture of Norbornane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 101.505 C1 C2 C5 101.505
C1 C3 C6 101.505 C1 C3 C7 101.505
C2 C1 C3 94.393 C2 C4 C7 103.097
C2 C5 C6 103.097 C3 C6 C5 103.097
C3 C7 C4 103.097 C4 C2 C5 108.540
C6 C3 C7 108.540
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 116.256 C1 C3 H11 116.256
C2 C1 H8 113.297 C2 C1 H9 113.297
C2 C4 H12 110.784 C2 C4 H18 111.960
C2 C5 H15 110.784 C2 C5 H17 111.960
C3 C1 H8 113.297 C3 C1 H9 113.297
C3 C6 H13 110.784 C3 C6 H19 111.960
C3 C7 H14 110.784 C3 C7 H16 111.960
C4 C2 H10 113.828 C4 C7 H14 111.077
C4 C7 H16 112.728 C5 C2 H10 113.828
C5 C6 H13 111.077 C5 C6 H19 112.728
C6 C3 H11 113.828 C6 C5 H15 111.077
C6 C5 H17 112.728 C7 C3 H11 113.828
C7 C4 H12 111.077 C7 C4 H18 112.728
H8 C1 H9 108.809 H12 C4 H18 107.248
H13 C6 H19 107.248 H14 C7 H16 107.248
H15 C5 H17 107.248

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