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Geometry for C12H10N2 (azobenzene) 1AG C2H

1910171554
InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13+ INChIKey=DMLAVOWQYNRWNQ-BUHFOSPRSA-N

CISD/3-21G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.0073 0.6292 0.0000   -0.3800 -0.5015 0.0000
N2 0.0073 -0.6292 0.0000   0.3800 0.5015 0.0000
C3 1.2871 1.2548 0.0000   -1.7861 -0.2021 0.0000
C4 -1.2871 -1.2548 0.0000   1.7861 0.2021 0.0000
C5 1.2879 2.6437 0.0000   -2.6383 -1.2988 0.0000
C6 -1.2879 -2.6437 0.0000   2.6383 1.2988 0.0000
C7 2.4908 0.5525 0.0000   -2.3065 1.0907 0.0000
C8 -2.4908 -0.5525 0.0000   2.3065 -1.0907 0.0000
C9 2.4908 3.3395 0.0000   -4.0152 -1.1109 0.0000
C10 -2.4908 -3.3395 0.0000   4.0152 1.1109 0.0000
C11 3.6900 1.2471 0.0000   -3.6797 1.2772 0.0000
C12 -3.6900 -1.2471 0.0000   3.6797 -1.2772 0.0000
C13 3.6933 2.6418 0.0000   -4.5374 0.1774 0.0000
C14 -3.6933 -2.6418 0.0000   4.5374 -0.1774 0.0000
H15 0.3418 3.1578 0.0000   -2.2061 -2.2851 0.0000
H16 -0.3418 -3.1578 0.0000   2.2061 2.2851 0.0000
H17 2.4631 -0.5222 0.0000   -1.6257 1.9227 0.0000
H18 -2.4631 0.5222 0.0000   1.6257 -1.9227 0.0000
H19 2.4893 4.4169 0.0000   -4.6747 -1.9630 0.0000
H20 -2.4893 -4.4169 0.0000   4.6747 1.9630 0.0000
H21 4.6224 0.7067 0.0000   -4.0850 2.2758 0.0000
H22 -4.6224 -0.7067 0.0000   4.0850 -2.2758 0.0000
H23 4.6283 3.1779 0.0000   -5.6047 0.3272 0.0000
H24 -4.6283 -3.1779 0.0000   5.6047 -0.3272 0.0000
Atom - Atom Distances (Å)
  N1 N2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 H15 H16 H17 H18 H19 H20 H21 H22 H23 H24
N1 1.2584 1.4376 2.2776 2.3949 3.5144 2.4993 2.7504 3.6860 4.6817 3.7485 4.1331 4.2124 4.9280 2.5526 3.8017 2.7255 2.4582 4.5365 5.6235 4.6303 4.8046 5.2900 5.9873
N2 1.2584 2.2776 1.4376 3.5144 2.3949 2.7504 2.4993 4.6817 3.6860 4.1331 3.7485 4.9280 4.2124 3.8017 2.5526 2.4582 2.7255 5.6235 4.5365 4.8046 4.6303 5.9873 5.2900
C3 1.4376 2.2776 3.5951 1.3889 4.6721 1.3937 4.1880 2.4072 5.9481 2.4029 5.5705 2.7773 6.3235 2.1248 4.7036 2.1309 3.8211 3.3829 6.8139 3.3801 6.2265 3.8551 7.3919
C4 2.2776 1.4376 3.5951 4.6721 1.3889 4.1880 1.3937 5.9481 2.4072 5.5705 2.4029 6.3235 2.7773 4.7036 2.1248 3.8211 2.1309 6.8139 3.3829 6.2265 3.3801 7.3919 3.8551
C5 2.3949 3.5144 1.3889 4.6721 5.8814 2.4125 4.9491 1.3897 7.0765 2.7786 6.3180 2.4054 7.2628 1.0768 6.0260 3.3770 4.3094 2.1419 8.0074 3.8563 6.7939 3.3829 8.3001
C6 3.5144 2.3949 4.6721 1.3889 5.8814 4.9491 2.4125 7.0765 1.3897 6.3180 2.7786 7.2628 2.4054 6.0260 1.0768 4.3094 3.3770 8.0074 2.1419 6.7939 3.8563 8.3001 3.3829
C7 2.4993 2.7504 1.3937 4.1880 2.4125 4.9491 5.1028 2.7870 6.3217 1.3858 6.4375 2.4106 6.9604 3.3773 4.6680 1.0751 4.9541 3.8644 7.0354 2.1372 7.2239 3.3854 8.0373
C8 2.7504 2.4993 4.1880 1.3937 4.9491 2.4125 5.1028 6.3217 2.7870 6.4375 1.3858 6.9604 2.4106 4.6680 3.3773 4.9541 1.0751 7.0354 3.8644 7.2239 2.1372 8.0373 3.3854
C9 3.6860 4.6817 2.4072 5.9481 1.3897 7.0765 2.7870 6.3217 8.3322 2.4116 7.6967 1.3902 8.6034 2.1567 7.0879 3.8618 5.6990 1.0774 9.2176 3.3875 8.1835 2.1435 9.6518
C10 4.6817 3.6860 5.9481 2.4072 7.0765 1.3897 6.3217 2.7870 8.3322 7.6967 2.4116 8.6034 1.3902 7.0879 2.1567 5.6990 3.8618 9.2176 1.0774 8.1835 3.3875 9.6518 2.1435
C11 3.7485 4.1331 2.4029 5.5705 2.7786 6.3180 1.3858 6.4375 2.4116 7.6967 7.7900 1.3947 8.3448 3.8550 5.9714 2.1530 6.1957 3.3896 8.3824 1.0777 8.5389 2.1467 9.4220
C12 4.1331 3.7485 5.5705 2.4029 6.3180 2.7786 6.4375 1.3858 7.6967 2.4116 7.7900 8.3448 1.3947 5.9714 3.8550 6.1957 2.1530 8.3824 3.3896 8.5389 1.0777 9.4220 2.1467
C13 4.2124 4.9280 2.7773 6.3235 2.4054 7.2628 2.4106 6.9604 1.3902 8.6034 1.3947 8.3448 9.0817 3.3910 7.0652 3.3947 6.5110 2.1449 9.3835 2.1466 8.9645 1.0778 10.1546
C14 4.9280 4.2124 6.3235 2.7773 7.2628 2.4054 6.9604 2.4106 8.6034 1.3902 8.3448 1.3947 9.0817 7.0652 3.3910 6.5110 3.3947 9.3835 2.1449 8.9645 2.1466 10.1546 1.0778
H15 2.5526 3.8017 2.1248 4.7036 1.0768 6.0260 3.3773 4.6680 2.1567 7.0879 3.8550 5.9714 3.3910 7.0652 6.3525 4.2477 3.8489 2.4895 8.0865 4.9327 6.2911 4.2865 8.0525
H16 3.8017 2.5526 4.7036 2.1248 6.0260 1.0768 4.6680 3.3773 7.0879 2.1567 5.9714 3.8550 7.0652 3.3910 6.3525 3.8489 4.2477 8.0865 2.4895 6.2911 4.9327 8.0525 4.2865
H17 2.7255 2.4582 2.1309 3.8211 3.3770 4.3094 1.0751 4.9541 3.8618 5.6990 2.1530 6.1957 3.3947 6.5110 4.2477 3.8489 5.0358 4.9392 6.3004 2.4845 7.0880 4.2870 7.5724
H18 2.4582 2.7255 3.8211 2.1309 4.3094 3.3770 4.9541 1.0751 5.6990 3.8618 6.1957 2.1530 6.5110 3.3947 3.8489 4.2477 5.0358 6.3004 4.9392 7.0880 2.4845 7.5724 4.2870
H19 4.5365 5.6235 3.3829 6.8139 2.1419 8.0074 3.8644 7.0354 1.0774 9.2176 3.3896 8.3824 2.1449 9.3835 2.4895 8.0865 4.9392 6.3004 10.1402 4.2797 8.7652 2.4719 10.4087
H20 5.6235 4.5365 6.8139 3.3829 8.0074 2.1419 7.0354 3.8644 9.2176 1.0774 8.3824 3.3896 9.3835 2.1449 8.0865 2.4895 6.3004 4.9392 10.1402 8.7652 4.2797 10.4087 2.4719
H21 4.6303 4.8046 3.3801 6.2265 3.8563 6.7939 2.1372 7.2239 3.3875 8.1835 1.0777 8.5389 2.1466 8.9645 4.9327 6.2911 2.4845 7.0880 4.2797 8.7652 9.3523 2.4712 10.0332
H22 4.8046 4.6303 6.2265 3.3801 6.7939 3.8563 7.2239 2.1372 8.1835 3.3875 8.5389 1.0777 8.9645 2.1466 6.2911 4.9327 7.0880 2.4845 8.7652 4.2797 9.3523 10.0332 2.4712
H23 5.2900 5.9873 3.8551 7.3919 3.3829 8.3001 3.3854 8.0373 2.1435 9.6518 2.1467 9.4220 1.0778 10.1546 4.2865 8.0525 4.2870 7.5724 2.4719 10.4087 2.4712 10.0332 11.2285
H24 5.9873 5.2900 7.3919 3.8551 8.3001 3.3829 8.0373 3.3854 9.6518 2.1435 9.4220 2.1467 10.1546 1.0778 8.0525 4.2865 7.5724 4.2870 10.4087 2.4719 10.0332 2.4712 11.2285
Maximum atom distance is 11.2285Å between atoms H23 and H24.
picture of azobenzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 N2 C4 115.137 N1 C3 C5 115.831
N1 C3 C7 123.941 N2 N1 C3 115.137
N2 C4 C6 115.831 N2 C4 C8 123.941
C3 C5 C9 120.078 C3 C7 C11 119.657
C4 C6 C10 120.078 C4 C8 C12 119.657
C5 C3 C7 120.228 C5 C9 C13 119.832
C6 C4 C8 120.228 C6 C10 C14 119.832
C7 C11 C13 120.217 C8 C12 C14 120.217
C9 C13 C11 119.989 C10 C14 C12 119.989
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C5 H15 118.488 C3 C7 H17 118.784
C4 C6 H16 118.488 C4 C8 H18 118.784
C5 C9 H19 119.965 C6 C10 H20 119.965
C7 C11 H21 119.824 C8 C12 H22 119.824
C9 C5 H15 121.434 C9 C13 H23 120.050
C10 C6 H16 121.434 C10 C14 H24 120.050
C11 C7 H17 121.559 C11 C13 H23 119.961
C12 C8 H18 121.559 C12 C14 H24 119.961
C13 C9 H19 120.203 C13 C11 H21 119.959
C14 C10 H20 120.203 C14 C12 H22 119.959

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