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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

B97D3/6-311+G(3df,2p)


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.0014 0.6306 0.0000   -0.3858 -0.4988 0.0000
N2 0.0014 -0.6306 0.0000   0.3858 0.4988 0.0000
C3 1.2791 1.2344 0.0000   -1.7674 -0.1900 0.0000
C4 -1.2791 -1.2344 0.0000   1.7674 0.1900 0.0000
C5 1.2814 2.6370 0.0000   -2.6298 -1.2962 0.0000
C6 -1.2814 -2.6370 0.0000   2.6298 1.2962 0.0000
C7 2.4985 0.5328 0.0000   -2.2998 1.1122 0.0000
C8 -2.4985 -0.5328 0.0000   2.2998 -1.1122 0.0000
C9 2.4863 3.3363 0.0000   -4.0103 -1.1091 0.0000
C10 -2.4863 -3.3363 0.0000   4.0103 1.1091 0.0000
C11 3.6952 1.2376 0.0000   -3.6772 1.2899 0.0000
C12 -3.6952 -1.2376 0.0000   3.6772 -1.2899 0.0000
C13 3.6952 2.6388 0.0000   -4.5369 0.1835 0.0000
C14 -3.6952 -2.6388 0.0000   4.5369 -0.1835 0.0000
H15 0.3259 3.1532 0.0000   -2.1920 -2.2900 0.0000
H16 -0.3259 -3.1532 0.0000   2.1920 2.2900 0.0000
H17 2.4805 -0.5512 0.0000   -1.6206 1.9572 0.0000
H18 -2.4805 0.5512 0.0000   1.6206 -1.9572 0.0000
H19 2.4833 4.4226 0.0000   -4.6744 -1.9687 0.0000
H20 -2.4833 -4.4226 0.0000   4.6744 1.9687 0.0000
H21 4.6388 0.6983 0.0000   -4.0916 2.2947 0.0000
H22 -4.6388 -0.6983 0.0000   4.0916 -2.2947 0.0000
H23 4.6367 3.1810 0.0000   -5.6131 0.3329 0.0000
H24 -4.6367 -3.1810 0.0000   5.6131 -0.3329 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 1.2612 1.4157 2.2607 2.3814 3.5094 2.5017 2.7548 3.6755 4.6810 3.7460 4.1394 4.2068 4.9328 2.5438 3.7977 2.7489 2.4804 4.5335 5.6298 4.6407 4.8241 5.2930 6.0012
N2 1.2612 2.2607 1.4157 3.5094 2.3814 2.7548 2.5017 4.6810 3.6755 4.1394 3.7460 4.9328 4.2068 3.7977 2.5438 2.4804 2.7489 5.6298 4.5335 4.8241 4.6407 6.0012 5.2930
C3 1.4157 2.2607 3.5552 1.4026 4.6416 1.4068 4.1705 2.4239 5.9220 2.4161 5.5547 2.7946 6.3044 2.1425 4.6720 2.1522 3.8212 3.4080 6.7939 3.4022 6.2256 3.8810 7.3819
C4 2.2607 1.4157 3.5552 4.6416 1.4026 4.1705 1.4068 5.9220 2.4239 5.5547 2.4161 6.3044 2.7946 4.6720 2.1425 3.8212 2.1522 6.7939 3.4080 6.2256 3.4022 7.3819 3.8810
C5 2.3814 3.5094 1.4026 4.6416 5.8638 2.4309 4.9331 1.3931 7.0623 2.7901 6.3070 2.4138 7.2526 1.0860 6.0092 3.4063 4.3015 2.1524 8.0007 3.8770 6.7951 3.3991 8.2990
C6 3.5094 2.3814 4.6416 1.4026 5.8638 4.9331 2.4309 7.0623 1.3931 6.3070 2.7901 7.2526 2.4138 6.0092 1.0860 4.3015 3.4063 8.0007 2.1524 6.7951 3.8770 8.2990 3.3991
C7 2.5017 2.7548 1.4068 4.1705 2.4309 4.9331 5.1093 2.8036 6.3101 1.3888 6.4417 2.4222 6.9584 3.4039 4.6437 1.0841 4.9790 3.8898 7.0266 2.1467 7.2427 3.4037 8.0438
C8 2.7548 2.5017 4.1705 1.4068 4.9331 2.4309 5.1093 6.3101 2.8036 6.4417 1.3888 6.9584 2.4222 4.6437 3.4039 4.9790 1.0841 7.0266 3.8898 7.2427 2.1467 8.0438 3.4037
C9 3.6755 4.6810 2.4239 5.9220 1.3931 7.0623 2.8036 6.3101 8.3217 2.4220 7.6897 1.3957 8.5972 2.1681 7.0727 3.8876 5.6944 1.0863 9.2140 3.4048 8.1882 2.1560 9.6546
C10 4.6810 3.6755 5.9220 2.4239 7.0623 1.3931 6.3101 2.8036 8.3217 7.6897 2.4220 8.5972 1.3957 7.0727 2.1681 5.6944 3.8876 9.2140 1.0863 8.1882 3.4048 9.6546 2.1560
C11 3.7460 4.1394 2.4161 5.5547 2.7901 6.3070 1.3888 6.4417 2.4220 7.6897 7.7938 1.4012 8.3452 3.8757 5.9539 2.1622 6.2137 3.4078 8.3792 1.0869 8.5559 2.1595 9.4310
C12 4.1394 3.7460 5.5547 2.4161 6.3070 2.7901 6.4417 1.3888 7.6897 2.4220 7.7938 8.3452 1.4012 5.9539 3.8757 6.2137 2.1622 8.3792 3.4078 8.5559 1.0869 9.4310 2.1595
C13 4.2068 4.9328 2.7946 6.3044 2.4138 7.2526 2.4222 6.9584 1.3957 8.5972 1.4012 8.3452 9.0813 3.4083 7.0510 3.4134 6.5190 2.1566 9.3827 2.1577 8.9773 1.0865 10.1631
C14 4.9328 4.2068 6.3044 2.7946 7.2526 2.4138 6.9584 2.4222 8.5972 1.3957 8.3452 1.4012 9.0813 7.0510 3.4083 6.5190 3.4134 9.3827 2.1566 8.9773 2.1577 10.1631 1.0865
H15 2.5438 3.7977 2.1425 4.6720 1.0860 6.0092 3.4039 4.6437 2.1681 7.0727 3.8757 5.9539 3.4083 7.0510 6.3401 4.2855 3.8271 2.5031 8.0799 4.9626 6.2836 4.3108 8.0467
H16 3.7977 2.5438 4.6720 2.1425 6.0092 1.0860 4.6437 3.4039 7.0727 2.1681 5.9539 3.8757 7.0510 3.4083 6.3401 3.8271 4.2855 8.0799 2.5031 6.2836 4.9626 8.0467 4.3108
H17 2.7489 2.4804 2.1522 3.8212 3.4063 4.3015 1.0841 4.9790 3.8876 5.6944 2.1622 6.2137 3.4134 6.5190 4.2855 3.8271 5.0821 4.9738 6.2950 2.4939 7.1209 4.3103 7.5875
H18 2.4804 2.7489 3.8212 2.1522 4.3015 3.4063 4.9790 1.0841 5.6944 3.8876 6.2137 2.1622 6.5190 3.4134 3.8271 4.2855 5.0821 6.2950 4.9738 7.1209 2.4939 7.5875 4.3103
H19 4.5335 5.6298 3.4080 6.7939 2.1524 8.0007 3.8898 7.0266 1.0863 9.2140 3.4078 8.3792 2.1566 9.3827 2.5031 8.0799 4.9738 6.2950 10.1441 4.3031 8.7720 2.4857 10.4167
H20 5.6298 4.5335 6.7939 3.4080 8.0007 2.1524 7.0266 3.8898 9.2140 1.0863 8.3792 3.4078 9.3827 2.1566 8.0799 2.5031 6.2950 4.9738 10.1441 8.7720 4.3031 10.4167 2.4857
H21 4.6407 4.8241 3.4022 6.2256 3.8770 6.7951 2.1467 7.2427 3.4048 8.1882 1.0869 8.5559 2.1577 8.9773 4.9626 6.2836 2.4939 7.1209 4.3031 8.7720 9.3822 2.4827 10.0540
H22 4.8241 4.6407 6.2256 3.4022 6.7951 3.8770 7.2427 2.1467 8.1882 3.4048 8.5559 1.0869 8.9773 2.1577 6.2836 4.9626 7.1209 2.4939 8.7720 4.3031 9.3822 10.0540 2.4827
H23 5.2930 6.0012 3.8810 7.3819 3.3991 8.2990 3.4037 8.0438 2.1560 9.6546 2.1595 9.4310 1.0865 10.1631 4.3108 8.0467 4.3103 7.5875 2.4857 10.4167 2.4827 10.0540 11.2459
H24 6.0012 5.2930 7.3819 3.8810 8.2990 3.3991 8.0438 3.4037 9.6546 2.1560 9.4310 2.1595 10.1631 1.0865 8.0467 4.3108 7.5875 4.3103 10.4167 2.4857 10.0540 2.4827 11.2459
Maximum atom distance is 11.2459Å 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 116.104 N1 C3 C5 115.616
N1 C3 C7 124.362 N2 N1 C3 116.104
N2 C4 C6 115.616 N2 C4 C8 124.362
C3 C5 C9 120.155 C3 C7 C11 119.524
C4 C6 C10 120.155 C4 C8 C12 119.524
C5 C3 C7 120.022 C5 C9 C13 119.855
C6 C4 C8 120.022 C6 C10 C14 119.855
C7 C11 C13 120.458 C8 C12 C14 120.458
C9 C13 C11 119.987 C10 C14 C12 119.987
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C5 H15 118.523 C3 C7 H17 119.241
C4 C6 H16 118.523 C4 C8 H18 119.241
C5 C9 H19 119.904 C6 C10 H20 119.904
C7 C11 H21 119.718 C8 C12 H22 119.718
C9 C5 H15 121.322 C9 C13 H23 120.100
C10 C6 H16 121.322 C10 C14 H24 120.100
C11 C7 H17 121.235 C11 C13 H23 119.913
C12 C8 H18 121.235 C12 C14 H24 119.913
C13 C9 H19 120.242 C13 C11 H21 119.824
C14 C10 H20 120.242 C14 C12 H22 119.824

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