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Geometry for C7H10 (Norbornene) 1A' CS

1910171554
InChI=1S/C7H10/c1-2-7-4-3-6(1)5-7/h1-2,6-7H,3-5H2 INChIKey=JFNLZVQOOSMTJK-UHFFFAOYSA-N

mPW1PW91/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1239 0.7925 0.0000   0.6113 0.9431 0.7925
C2 0.2228 0.2500 1.1237   1.0641 -0.4243 0.2500
C3 0.2228 0.2500 -1.1237   -0.8218 0.7982 0.2500
C4 -1.1228 0.7806 0.6707   -0.0479 -1.3070 0.7806
C5 -1.1228 0.7806 -0.6707   -1.1735 -0.5774 0.7806
C6 0.2228 -1.2695 0.7760   0.7723 -0.2351 -1.2695
C7 0.2228 -1.2695 -0.7760   -0.5299 0.6090 -1.2695
H8 1.1924 1.8864 0.0000   0.6486 1.0006 1.8864
H9 2.1311 0.3533 0.0000   1.1592 1.7883 0.3533
H10 0.5129 0.4790 2.1539   2.0864 -0.7412 0.4790
H11 0.5129 0.4790 -2.1539   -1.5285 1.6019 0.4790
H12 -1.9640 0.9932 1.3276   0.0458 -2.3701 0.9932
H13 -1.9640 0.9932 -1.3276   -2.1823 -0.9259 0.9932
H14 1.1253 -1.7510 1.1739   1.5972 0.3058 -1.7510
H15 1.1253 -1.7510 -1.1739   -0.3730 1.5828 -1.7510
H16 -0.6446 -1.7854 1.2023   0.6583 -1.1949 -1.7854
H17 -0.6446 -1.7854 -1.2023   -1.3595 0.1131 -1.7854
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5392 1.5392 2.3448 2.3448 2.3803 2.3803 1.0961 1.0988 2.2608 2.2608 3.3672 3.3672 2.8013 2.8013 3.3494 3.3494
C2 1.5392 2.2474 1.5157 2.3048 1.5588 2.4326 2.2093 2.2170 1.0945 3.2984 2.3186 3.3680 2.1957 3.1777 2.2139 3.2102
C3 1.5392 2.2474 2.3048 1.5157 2.4326 1.5588 2.2093 2.2170 3.2984 1.0945 3.3680 2.3186 3.1777 2.1957 3.2102 2.2139
C4 2.3448 1.5157 2.3048 1.3414 2.4545 2.8472 2.6520 3.3497 2.2285 3.2779 1.0882 2.1785 3.4229 3.8556 2.6638 3.2127
C5 2.3448 2.3048 1.5157 1.3414 2.8472 2.4545 2.6520 3.3497 3.2779 2.2285 2.1785 1.0882 3.8556 3.4229 3.2127 2.6638
C6 2.3803 1.5588 2.4326 2.4545 2.8472 1.5519 3.3915 2.6225 2.2450 3.4242 3.1947 3.7851 1.0976 2.2019 1.0956 2.2208
C7 2.3803 2.4326 1.5588 2.8472 2.4545 1.5519 3.3915 2.6225 3.4242 2.2450 3.7851 3.1947 2.2019 1.0976 2.2208 1.0956
H8 1.0961 2.2093 2.2093 2.6520 2.6520 3.3915 3.3915 1.7977 2.6612 2.6612 3.5388 3.5388 3.8228 3.8228 4.2781 4.2781
H9 1.0988 2.2170 2.2170 3.3497 3.3497 2.6225 2.6225 1.7977 2.6970 2.6970 4.3522 4.3522 2.6111 2.6111 3.7046 3.7046
H10 2.2608 1.0945 3.2984 2.2285 3.2779 2.2450 3.4242 2.6612 2.6970 4.3078 2.6612 4.3035 2.5116 4.0524 2.7152 4.2108
H11 2.2608 3.2984 1.0945 3.2779 2.2285 3.4242 2.2450 2.6612 2.6970 4.3078 4.3035 2.6612 4.0524 2.5116 4.2108 2.7152
H12 3.3672 2.3186 3.3680 1.0882 2.1785 3.1947 3.7851 3.5388 4.3522 2.6612 4.3035 2.6551 4.1350 4.8303 3.0785 3.9827
H13 3.3672 3.3680 2.3186 2.1785 1.0882 3.7851 3.1947 3.5388 4.3522 4.3035 2.6612 2.6551 4.8303 4.1350 3.9827 3.0785
H14 2.8013 2.1957 3.1777 3.4229 3.8556 1.0976 2.2019 3.8228 2.6111 2.5116 4.0524 4.1350 4.8303 2.3478 1.7705 2.9632
H15 2.8013 3.1777 2.1957 3.8556 3.4229 2.2019 1.0976 3.8228 2.6111 4.0524 2.5116 4.8303 4.1350 2.3478 2.9632 1.7705
H16 3.3494 2.2139 3.2102 2.6638 3.2127 1.0956 2.2208 4.2781 3.7046 2.7152 4.2108 3.0785 3.9827 1.7705 2.9632 2.4047
H17 3.3494 3.2102 2.2139 3.2127 2.6638 2.2208 1.0956 4.2781 3.7046 4.2108 2.7152 3.9827 3.0785 2.9632 1.7705 2.4047
Maximum atom distance is 4.8303Å between atoms H12 and H15.
picture of Norbornene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 100.263 C1 C2 C6 100.410
C1 C3 C5 100.263 C1 C3 C7 100.410
C2 C1 C3 93.785 C2 C4 C5 107.390
C2 C6 C7 102.891 C3 C5 C4 107.390
C3 C7 C6 102.891 C4 C2 C6 105.937
C5 C3 C7 105.937
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 117.278 C1 C3 H11 117.278
C2 C1 H8 112.852 C2 C1 H9 113.316
C2 C4 H12 125.043 C2 C6 H14 110.288
C2 C6 H16 111.851 C3 C1 H8 112.852
C3 C1 H9 113.316 C3 C5 H13 125.043
C3 C7 H15 110.288 C3 C7 H17 111.851
C4 C2 H10 116.318 C4 C5 H13 127.130
C5 C3 H11 116.318 C5 C4 H12 127.130
C6 C2 H10 114.452 C6 C7 H15 111.258
C6 C7 H17 112.903 C7 C3 H11 114.452
C7 C6 H14 111.258 C7 C6 H16 112.903
H8 C1 H9 109.976 H14 C6 H16 107.657
H15 C7 H17 107.657

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