return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

PBEPBEultrafine/cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.0099 0.6365 0.0000   -0.3838 -0.5078 0.0000
N2 0.0099 -0.6365 0.0000   0.3838 0.5078 0.0000
C3 1.2757 1.2387 0.0000   -1.7678 -0.1914 0.0000
C4 -1.2757 -1.2387 0.0000   1.7678 0.1914 0.0000
C5 1.2844 2.6491 0.0000   -2.6425 -1.2979 0.0000
C6 -1.2844 -2.6491 0.0000   2.6425 1.2979 0.0000
C7 2.4989 0.5287 0.0000   -2.2951 1.1209 0.0000
C8 -2.4989 -0.5287 0.0000   2.2951 -1.1209 0.0000
C9 2.4989 3.3476 0.0000   -4.0297 -1.1012 0.0000
C10 -2.4989 -3.3476 0.0000   4.0297 1.1012 0.0000
C11 3.7063 1.2308 0.0000   -3.6789 1.3104 0.0000
C12 -3.7063 -1.2308 0.0000   3.6789 -1.3104 0.0000
C13 3.7117 2.6400 0.0000   -4.5503 0.2029 0.0000
C14 -3.7117 -2.6400 0.0000   4.5503 -0.2029 0.0000
H15 0.3157 3.1695 0.0000   -2.1991 -2.3042 0.0000
H16 -0.3157 -3.1695 0.0000   2.1991 2.3042 0.0000
H17 2.4616 -0.5691 0.0000   -1.5902 1.9633 0.0000
H18 -2.4616 0.5691 0.0000   1.5902 -1.9633 0.0000
H19 2.5006 4.4473 0.0000   -4.7077 -1.9671 0.0000
H20 -2.5006 -4.4473 0.0000   4.7077 1.9671 0.0000
H21 4.6590 0.6803 0.0000   -4.0912 2.3306 0.0000
H22 -4.6590 -0.6803 0.0000   4.0912 -2.3306 0.0000
H23 4.6672 3.1850 0.0000   -5.6389 0.3611 0.0000
H24 -4.6672 -3.1850 0.0000   5.6389 -0.3611 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 1.2731 1.4197 2.2624 2.3929 3.5241 2.5111 2.7482 3.6938 4.6976 3.7634 4.1412 4.2266 4.9435 2.5538 3.8182 2.7499 2.4526 4.5635 5.6611 4.6691 4.8320 5.3264 6.0245
N2 1.2731 2.2624 1.4197 3.5241 2.3929 2.7482 2.5111 4.6976 3.6938 4.1412 3.7634 4.9435 4.2266 3.8182 2.5538 2.4526 2.7499 5.6611 4.5635 4.8320 4.6691 6.0245 5.3264
C3 1.4197 2.2624 3.5562 1.4105 4.6550 1.4143 4.1678 2.4380 5.9398 2.4306 5.5604 2.8103 6.3181 2.1563 4.6866 2.1620 3.7968 3.4345 6.8257 3.4291 6.2372 3.9103 7.4086
C4 2.2624 1.4197 3.5562 4.6550 1.4105 4.1678 1.4143 5.9398 2.4380 5.5604 2.4306 6.3181 2.8103 4.6866 2.1563 3.7968 2.1620 6.8257 3.4345 6.2372 3.4291 7.4086 3.9103
C5 2.3929 3.5241 1.4105 4.6550 5.8880 2.4436 4.9407 1.4010 7.0904 2.8067 6.3214 2.4273 7.2756 1.0996 6.0345 3.4268 4.2847 2.1709 8.0427 3.9070 6.8124 3.4250 8.3342
C6 3.5241 2.3929 4.6550 1.4105 5.8880 4.9407 2.4436 7.0904 1.4010 6.3214 2.8067 7.2756 2.4273 6.0345 1.0996 4.2847 3.4268 8.0427 2.1709 6.8124 3.9070 8.3342 3.4250
C7 2.5111 2.7482 1.4143 4.1678 2.4436 4.9407 5.1083 2.8190 6.3248 1.3967 6.4498 2.4349 6.9722 3.4264 4.6473 1.0984 4.9606 3.9187 7.0537 2.1655 7.2592 3.4290 8.0712
C8 2.7482 2.5111 4.1678 1.4143 4.9407 2.4436 5.1083 6.3248 2.8190 6.4498 1.3967 6.9722 2.4349 4.6473 3.4264 4.9606 1.0984 7.0537 3.9187 7.2592 2.1655 8.0712 3.4290
C9 3.6938 4.6976 2.4380 5.9398 1.4010 7.0904 2.8190 6.3248 8.3548 2.4370 7.7114 1.4042 8.6268 2.1905 7.0989 3.9169 5.6856 1.0997 9.2604 3.4324 8.2133 2.1744 9.6968
C10 4.6976 3.6938 5.9398 2.4380 7.0904 1.4010 6.3248 2.8190 8.3548 7.7114 2.4370 8.6268 1.4042 7.0989 2.1905 5.6856 3.9169 9.2604 1.0997 8.2133 3.4324 9.6968 2.1744
C11 3.7634 4.1412 2.4306 5.5604 2.8067 6.3214 1.3967 6.4498 2.4370 7.7114 7.8106 1.4092 8.3672 3.9058 5.9614 2.1883 6.2033 3.4351 8.4122 1.1003 8.5808 2.1777 9.4665
C12 4.1412 3.7634 5.5604 2.4306 6.3214 2.8067 6.4498 1.3967 7.7114 2.4370 7.8106 8.3672 1.4092 5.9614 3.9058 6.2033 2.1883 8.4122 3.4351 8.5808 1.1003 9.4665 2.1777
C13 4.2266 4.9435 2.8103 6.3181 2.4273 7.2756 2.4349 6.9722 1.4042 8.6268 1.4092 8.3672 9.1096 3.4371 7.0689 3.4440 6.5114 2.1756 9.4245 2.1767 9.0052 1.1000 10.2047
C14 4.9435 4.2266 6.3181 2.8103 7.2756 2.4273 6.9722 2.4349 8.6268 1.4042 8.3672 1.4092 9.1096 7.0689 3.4371 6.5114 3.4440 9.4245 2.1756 9.0052 2.1767 10.2047 1.1000
H15 2.5538 3.8182 2.1563 4.6866 1.0996 6.0345 3.4264 4.6473 2.1905 7.0989 3.9058 5.9614 3.4371 7.0689 6.3703 4.3107 3.8046 2.5312 8.1207 5.0061 6.2903 4.3516 8.0752
H16 3.8182 2.5538 4.6866 2.1563 6.0345 1.0996 4.6473 3.4264 7.0989 2.1905 5.9614 3.9058 7.0689 3.4371 6.3703 3.8046 4.3107 8.1207 2.5312 6.2903 5.0061 8.0752 4.3516
H17 2.7499 2.4526 2.1620 3.7968 3.4268 4.2847 1.0984 4.9606 3.9169 5.6856 2.1883 6.2033 3.4440 6.5114 4.3107 3.8046 5.0531 5.0166 6.2979 2.5278 7.1215 4.3541 7.5936
H18 2.4526 2.7499 3.7968 2.1620 4.2847 3.4268 4.9606 1.0984 5.6856 3.9169 6.2033 2.1883 6.5114 3.4440 3.8046 4.3107 5.0531 6.2979 5.0166 7.1215 2.5278 7.5936 4.3541
H19 4.5635 5.6611 3.4345 6.8257 2.1709 8.0427 3.9187 7.0537 1.0997 9.2604 3.4351 8.4122 2.1756 9.4245 2.5312 8.1207 5.0166 6.2979 10.2042 4.3416 8.8063 2.5075 10.4704
H20 5.6611 4.5635 6.8257 3.4345 8.0427 2.1709 7.0537 3.9187 9.2604 1.0997 8.4122 3.4351 9.4245 2.1756 8.1207 2.5312 6.2979 5.0166 10.2042 8.8063 4.3416 10.4704 2.5075
H21 4.6691 4.8320 3.4291 6.2372 3.9070 6.8124 2.1655 7.2592 3.4324 8.2133 1.1003 8.5808 2.1767 9.0052 5.0061 6.2903 2.5278 7.1215 4.3416 8.8063 9.4168 2.5048 10.0955
H22 4.8320 4.6691 6.2372 3.4291 6.8124 3.9070 7.2592 2.1655 8.2133 3.4324 8.5808 1.1003 9.0052 2.1767 6.2903 5.0061 7.1215 2.5278 8.8063 4.3416 9.4168 10.0955 2.5048
H23 5.3264 6.0245 3.9103 7.4086 3.4250 8.3342 3.4290 8.0712 2.1744 9.6968 2.1777 9.4665 1.1000 10.2047 4.3516 8.0752 4.3541 7.5936 2.5075 10.4704 2.5048 10.0955 11.3008
H24 6.0245 5.3264 7.4086 3.9103 8.3342 3.4250 8.0712 3.4290 9.6968 2.1744 9.4665 2.1777 10.2047 1.1000 8.0752 4.3516 7.5936 4.3541 10.4704 2.5075 10.0955 2.5048 11.3008
Maximum atom distance is 11.3008Å 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 114.208 N1 C3 C5 115.451
N1 C3 C7 124.767 N2 N1 C3 114.208
N2 C4 C6 115.451 N2 C4 C8 124.767
C3 C5 C9 120.259 C3 C7 C11 119.689
C4 C6 C10 120.259 C4 C8 C12 119.689
C5 C3 C7 119.782 C5 C9 C13 119.832
C6 C4 C8 119.782 C6 C10 C14 119.832
C7 C11 C13 120.396 C8 C12 C14 120.396
C9 C13 C11 120.042 C10 C14 C12 120.042
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C5 H15 117.892 C3 C7 H17 118.191
C4 C6 H16 117.892 C4 C8 H18 118.191
C5 C9 H19 119.996 C6 C10 H20 119.996
C7 C11 H21 119.803 C8 C12 H22 119.803
C9 C5 H15 121.849 C9 C13 H23 120.036
C10 C6 H16 121.849 C10 C14 H24 120.036
C11 C7 H17 122.120 C11 C13 H23 119.922
C12 C8 H18 122.120 C12 C14 H24 119.922
C13 C9 H19 120.172 C13 C11 H21 119.800
C14 C10 H20 120.172 C14 C12 H22 119.800

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