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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

QCISD/6-31G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.0127 0.6292 0.0000   -0.3805 -0.5012 0.0000
N2 0.0127 -0.6292 0.0000   0.3805 0.5012 0.0000
C3 1.2878 1.2368 0.0000   -1.7774 -0.1703 0.0000
C4 -1.2878 -1.2368 0.0000   1.7774 0.1703 0.0000
C5 1.2878 2.6331 0.0000   -2.6441 -1.2651 0.0000
C6 -1.2878 -2.6331 0.0000   2.6441 1.2651 0.0000
C7 2.4963 0.5243 0.0000   -2.2826 1.1384 0.0000
C8 -2.4963 -0.5243 0.0000   2.2826 -1.1384 0.0000
C9 2.4982 3.3304 0.0000   -4.0258 -1.0605 0.0000
C10 -2.4982 -3.3304 0.0000   4.0258 1.0605 0.0000
C11 3.6981 1.2266 0.0000   -3.6608 1.3337 0.0000
C12 -3.6981 -1.2266 0.0000   3.6608 -1.3337 0.0000
C13 3.7036 2.6278 0.0000   -4.5348 0.2386 0.0000
C14 -3.7036 -2.6278 0.0000   4.5348 -0.2386 0.0000
H15 0.3372 3.1505 0.0000   -2.2199 -2.2608 0.0000
H16 -0.3372 -3.1505 0.0000   2.2199 2.2608 0.0000
H17 2.4748 -0.5559 0.0000   -1.5952 1.9720 0.0000
H18 -2.4748 0.5559 0.0000   1.5952 -1.9720 0.0000
H19 2.4983 4.4129 0.0000   -4.6979 -1.9091 0.0000
H20 -2.4983 -4.4129 0.0000   4.6979 1.9091 0.0000
H21 4.6356 0.6846 0.0000   -4.0594 2.3406 0.0000
H22 -4.6356 -0.6846 0.0000   4.0594 -2.3406 0.0000
H23 4.6442 3.1640 0.0000   -5.6052 0.4020 0.0000
H24 -4.6442 -3.1640 0.0000   5.6052 -0.4020 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 1.2586 1.4355 2.2600 2.3890 3.5026 2.5112 2.7383 3.6880 4.6750 3.7586 4.1262 4.2196 4.9224 2.5455 3.7935 2.7554 2.4631 4.5411 5.6214 4.6486 4.8059 5.3021 5.9865
N2 1.2586 2.2600 1.4355 3.5026 2.3890 2.7383 2.5112 4.6750 3.6880 4.1262 3.7586 4.9224 4.2196 3.7935 2.5455 2.4631 2.7554 5.6214 4.5411 4.8059 4.6486 5.9865 5.3021
C3 1.4355 2.2600 3.5710 1.3964 4.6487 1.4028 4.1738 2.4183 5.9323 2.4103 5.5612 2.7876 6.3126 2.1368 4.6785 2.1500 3.8237 3.3990 6.8010 3.3930 6.2272 3.8703 7.3862
C4 2.2600 1.4355 3.5710 4.6487 1.3964 4.1738 1.4028 5.9323 2.4183 5.5612 2.4103 6.3126 2.7876 4.6785 2.1368 3.8237 2.1500 6.8010 3.3990 6.2272 3.3930 7.3862 3.8703
C5 2.3890 3.5026 1.3964 4.6487 5.8624 2.4305 4.9284 1.3968 7.0638 2.7906 6.3053 2.4157 7.2519 1.0823 6.0075 3.4028 4.2979 2.1524 7.9988 3.8735 6.7893 3.3981 8.2943
C6 3.5026 2.3890 4.6487 1.3964 5.8624 4.9284 2.4305 7.0638 1.3968 6.3053 2.7906 7.2519 2.4157 6.0075 1.0823 4.2979 3.4028 7.9988 2.1524 6.7893 3.8735 8.2943 3.3981
C7 2.5112 2.7383 1.4028 4.1738 2.4305 4.9284 5.1015 2.8060 6.3090 1.3919 6.4370 2.4253 6.9551 3.3998 4.6403 1.0805 4.9711 3.8886 7.0230 2.1453 7.2336 3.4032 8.0368
C8 2.7383 2.5112 4.1738 1.4028 4.9284 2.4305 5.1015 6.3090 2.8060 6.4370 1.3919 6.9551 2.4253 4.6403 3.3998 4.9711 1.0805 7.0230 3.8886 7.2336 2.1453 8.0368 3.4032
C9 3.6880 4.6750 2.4183 5.9323 1.3968 7.0638 2.8060 6.3090 8.3264 2.4219 7.6915 1.3952 8.6000 2.1684 7.0739 3.8864 5.6945 1.0825 9.2154 3.4013 8.1860 2.1525 9.6535
C10 4.6750 3.6880 5.9323 2.4183 7.0638 1.3968 6.3090 2.8060 8.3264 7.6915 2.4219 8.6000 1.3952 7.0739 2.1684 5.6945 3.8864 9.2154 1.0825 8.1860 3.4013 9.6535 2.1525
C11 3.7586 4.1262 2.4103 5.5612 2.7906 6.3053 1.3919 6.4370 2.4219 7.6915 7.7924 1.4012 8.3451 3.8726 5.9533 2.1619 6.2092 3.4047 8.3785 1.0829 8.5500 2.1561 9.4271
C12 4.1262 3.7586 5.5612 2.4103 6.3053 2.7906 6.4370 1.3919 7.6915 2.4219 7.7924 8.3451 1.4012 5.9533 3.8726 6.2092 2.1619 8.3785 3.4047 8.5500 1.0829 9.4271 2.1561
C13 4.2196 4.9224 2.7876 6.3126 2.4157 7.2519 2.4253 6.9551 1.3952 8.6000 1.4012 8.3451 9.0822 3.4067 7.0509 3.4126 6.5164 2.1539 9.3827 2.1551 8.9729 1.0828 10.1602
C14 4.9224 4.2196 6.3126 2.7876 7.2519 2.4157 6.9551 2.4253 8.6000 1.3952 8.3451 1.4012 9.0822 7.0509 3.4067 6.5164 3.4126 9.3827 2.1539 8.9729 2.1551 10.1602 1.0828
H15 2.5455 3.7935 2.1368 4.6785 1.0823 6.0075 3.3998 4.6403 2.1684 7.0739 3.8726 5.9533 3.4067 7.0509 6.3369 4.2786 3.8260 2.5029 8.0774 4.9555 6.2798 4.3070 8.0428
H16 3.7935 2.5455 4.6785 2.1368 6.0075 1.0823 4.6403 3.3998 7.0739 2.1684 5.9533 3.8726 7.0509 3.4067 6.3369 3.8260 4.2786 8.0774 2.5029 6.2798 4.9555 8.0428 4.3070
H17 2.7554 2.4631 2.1500 3.8237 3.4028 4.2979 1.0805 4.9711 3.8864 5.6945 2.1619 6.2092 3.4126 6.5164 4.2786 3.8260 5.0729 4.9689 6.2935 2.4916 7.1115 4.3063 7.5817
H18 2.4631 2.7554 3.8237 2.1500 4.2979 3.4028 4.9711 1.0805 5.6945 3.8864 6.2092 2.1619 6.5164 3.4126 3.8260 4.2786 5.0729 6.2935 4.9689 7.1115 2.4916 7.5817 4.3063
H19 4.5411 5.6214 3.3990 6.8010 2.1524 7.9988 3.8886 7.0230 1.0825 9.2154 3.4047 8.3785 2.1539 9.3827 2.5029 8.0774 4.9689 6.2935 10.1421 4.2974 8.7680 2.4828 10.4127
H20 5.6214 4.5411 6.8010 3.3990 7.9988 2.1524 7.0230 3.8886 9.2154 1.0825 8.3785 3.4047 9.3827 2.1539 8.0774 2.5029 6.2935 4.9689 10.1421 8.7680 4.2974 10.4127 2.4828
H21 4.6486 4.8059 3.3930 6.2272 3.8735 6.7893 2.1453 7.2336 3.4013 8.1860 1.0829 8.5500 2.1551 8.9729 4.9555 6.2798 2.4916 7.1115 4.2974 8.7680 9.3717 2.4794 10.0462
H22 4.8059 4.6486 6.2272 3.3930 6.7893 3.8735 7.2336 2.1453 8.1860 3.4013 8.5500 1.0829 8.9729 2.1551 6.2798 4.9555 7.1115 2.4916 8.7680 4.2974 9.3717 10.0462 2.4794
H23 5.3021 5.9865 3.8703 7.3862 3.3981 8.2943 3.4032 8.0368 2.1525 9.6535 2.1561 9.4271 1.0828 10.1602 4.3070 8.0428 4.3063 7.5817 2.4828 10.4127 2.4794 10.0462 11.2391
H24 5.9865 5.3021 7.3862 3.8703 8.2943 3.3981 8.0368 3.4032 9.6535 2.1525 9.4271 2.1561 10.1602 1.0828 8.0428 4.3070 7.5817 4.3063 10.4127 2.4828 10.0462 2.4794 11.2391
Maximum atom distance is 11.2391Å 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 113.883 N1 C3 C5 115.041
N1 C3 C7 124.437 N2 N1 C3 113.883
N2 C4 C6 115.041 N2 C4 C8 124.437
C3 C5 C9 119.945 C3 C7 C11 119.179
C4 C6 C10 119.945 C4 C8 C12 119.179
C5 C3 C7 120.522 C5 C9 C13 119.817
C6 C4 C8 120.522 C6 C10 C14 119.817
C7 C11 C13 120.523 C8 C12 C14 120.523
C9 C13 C11 120.013 C10 C14 C12 120.013
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C5 H15 118.555 C3 C7 H17 119.381
C4 C6 H16 118.555 C4 C8 H18 119.381
C5 C9 H19 119.955 C6 C10 H20 119.955
C7 C11 H21 119.669 C8 C12 H22 119.669
C9 C5 H15 121.500 C9 C13 H23 120.075
C10 C6 H16 121.500 C10 C14 H24 120.075
C11 C7 H17 121.440 C11 C13 H23 119.912
C12 C8 H18 121.440 C12 C14 H24 119.912
C13 C9 H19 120.228 C13 C11 H21 119.807
C14 C10 H20 120.228 C14 C12 H22 119.807

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