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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

BLYP/3-21G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.0218 0.6594 0.0000   -0.3897 -0.5324 0.0000
N2 0.0218 -0.6594 0.0000   0.3897 0.5324 0.0000
C3 1.2808 1.2724 0.0000   -1.7931 -0.2109 0.0000
C4 -1.2808 -1.2724 0.0000   1.7931 0.2109 0.0000
C5 1.2911 2.6858 0.0000   -2.6733 -1.3167 0.0000
C6 -1.2911 -2.6858 0.0000   2.6733 1.3167 0.0000
C7 2.5074 0.5647 0.0000   -2.3215 1.1030 0.0000
C8 -2.5074 -0.5647 0.0000   2.3215 -1.1030 0.0000
C9 2.5074 3.3857 0.0000   -4.0623 -1.1169 0.0000
C10 -2.5074 -3.3857 0.0000   4.0623 1.1169 0.0000
C11 3.7190 1.2641 0.0000   -3.7065 1.3003 0.0000
C12 -3.7190 -1.2641 0.0000   3.7065 -1.3003 0.0000
C13 3.7243 2.6770 0.0000   -4.5826 0.1917 0.0000
C14 -3.7243 -2.6770 0.0000   4.5826 -0.1917 0.0000
H15 0.3321 3.2038 0.0000   -2.2383 -2.3161 0.0000
H16 -0.3321 -3.2038 0.0000   2.2383 2.3161 0.0000
H17 2.4678 -0.5230 0.0000   -1.6192 1.9344 0.0000
H18 -2.4678 0.5230 0.0000   1.6192 -1.9344 0.0000
H19 2.5094 4.4765 0.0000   -4.7370 -1.9741 0.0000
H20 -2.5094 -4.4765 0.0000   4.7370 1.9741 0.0000
H21 4.6636 0.7173 0.0000   -4.1124 2.3134 0.0000
H22 -4.6636 -0.7173 0.0000   4.1124 -2.3134 0.0000
H23 4.6716 3.2185 0.0000   -5.6621 0.3502 0.0000
H24 -4.6716 -3.2185 0.0000   5.6621 -0.3502 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 1.3196 1.4397 2.3059 2.4145 3.5779 2.5310 2.7707 3.7188 4.7477 3.7894 4.1676 4.2549 4.9840 2.5689 3.8756 2.7561 2.4498 4.5801 5.7067 4.6857 4.8416 5.3457 6.0546
N2 1.3196 2.3059 1.4397 3.5779 2.4145 2.7707 2.5310 4.7477 3.7188 4.1676 3.7894 4.9840 4.2549 3.8756 2.5689 2.4498 2.7561 5.7067 4.5801 4.8416 4.6857 6.0546 5.3457
C3 1.4397 2.3059 3.6108 1.4134 4.7204 1.4162 4.2102 2.4435 6.0041 2.4382 5.6064 2.8184 6.3757 2.1518 4.7579 2.1523 3.8228 3.4316 6.8859 3.4280 6.2685 3.9095 7.4565
C4 2.3059 1.4397 3.6108 4.7204 1.4134 4.2102 1.4162 6.0041 2.4435 5.6064 2.4382 6.3757 2.8184 4.7579 2.1518 3.8228 2.1523 6.8859 3.4316 6.2685 3.4280 7.4565 3.9095
C5 2.4145 3.5779 1.4134 4.7204 5.9600 2.4451 4.9994 1.4033 7.1618 2.8136 6.3799 2.4332 7.3426 1.0899 6.1092 3.4177 4.3367 2.1659 8.1082 3.9050 6.8585 3.4222 8.3913
C6 3.5779 2.4145 4.7204 1.4134 5.9600 4.9994 2.4451 7.1618 1.4033 6.3799 2.8136 7.3426 2.4332 6.1092 1.0899 4.3367 3.4177 8.1082 2.1659 6.8585 3.9050 8.3913 3.4222
C7 2.5310 2.7707 1.4162 4.2102 2.4451 4.9994 5.1404 2.8210 6.3839 1.3990 6.4895 2.4378 7.0244 3.4201 4.7185 1.0884 4.9754 3.9119 7.1121 2.1615 7.2847 3.4244 8.1148
C8 2.7707 2.5310 4.2102 1.4162 4.9994 2.4451 5.1404 6.3839 2.8210 6.4895 1.3990 7.0244 2.4378 4.7185 3.4201 4.9754 1.0884 7.1121 3.9119 7.2847 2.1615 8.1148 3.4244
C9 3.7188 4.7477 2.4435 6.0041 1.4033 7.1618 2.8210 6.3839 8.4262 2.4432 7.7710 1.4082 8.6943 2.1829 7.1752 3.9088 5.7401 1.0908 9.3265 3.4306 8.2618 2.1706 9.7547
C10 4.7477 3.7188 6.0041 2.4435 7.1618 1.4033 6.3839 2.8210 8.4262 7.7710 2.4432 8.6943 1.4082 7.1752 2.1829 5.7401 3.9088 9.3265 1.0908 8.2618 3.4306 9.7547 2.1706
C11 3.7894 4.1676 2.4382 5.6064 2.8136 6.3799 1.3990 6.4895 2.4432 7.7710 7.8560 1.4130 8.4223 3.9031 6.0310 2.1815 6.2311 3.4327 8.4704 1.0914 8.6136 2.1742 9.5129
C12 4.1676 3.7894 5.6064 2.4382 6.3799 2.8136 6.4895 1.3990 7.7710 2.4432 7.8560 8.4223 1.4130 6.0310 3.9031 6.2311 2.1815 8.4704 3.4327 8.6136 1.0914 9.5129 2.1742
C13 4.2549 4.9840 2.8184 6.3757 2.4332 7.3426 2.4378 7.0244 1.4082 8.6943 1.4130 8.4223 9.1732 3.4328 7.1441 3.4378 6.5561 2.1712 9.4885 2.1732 9.0486 1.0911 10.2590
C14 4.9840 4.2549 6.3757 2.8184 7.3426 2.4332 7.0244 2.4378 8.6943 1.4082 8.4223 1.4130 9.1732 7.1441 3.4328 6.5561 3.4378 9.4885 2.1712 9.0486 2.1732 10.2590 1.0911
H15 2.5689 3.8756 2.1518 4.7579 1.0899 6.1092 3.4201 4.7185 2.1829 7.1752 3.9031 6.0310 3.4328 7.1441 6.4419 4.2953 3.8764 2.5220 8.1891 4.9944 6.3507 4.3395 8.1414
H16 3.8756 2.5689 4.7579 2.1518 6.1092 1.0899 4.7185 3.4201 7.1752 2.1829 6.0310 3.9031 7.1441 3.4328 6.4419 3.8764 4.2953 8.1891 2.5220 6.3507 4.9944 8.1414 4.3395
H17 2.7561 2.4498 2.1523 3.8228 3.4177 4.3367 1.0884 4.9754 3.9088 5.7401 2.1815 6.2311 3.4378 6.5561 4.2953 3.8764 5.0452 4.9997 6.3563 2.5218 7.1340 4.3422 7.6313
H18 2.4498 2.7561 3.8228 2.1523 4.3367 3.4177 4.9754 1.0884 5.7401 3.9088 6.2311 2.1815 6.5561 3.4378 3.8764 4.2953 5.0452 6.3563 4.9997 7.1340 2.5218 7.6313 4.3422
H19 4.5801 5.7067 3.4316 6.8859 2.1659 8.1082 3.9119 7.1121 1.0908 9.3265 3.4327 8.4704 2.1712 9.4885 2.5220 8.1891 4.9997 6.3563 10.2638 4.3327 8.8559 2.5016 10.5252
H20 5.7067 4.5801 6.8859 3.4316 8.1082 2.1659 7.1121 3.9119 9.3265 1.0908 8.4704 3.4327 9.4885 2.1712 8.1891 2.5220 6.3563 4.9997 10.2638 8.8559 4.3327 10.5252 2.5016
H21 4.6857 4.8416 3.4280 6.2685 3.9050 6.8585 2.1615 7.2847 3.4306 8.2618 1.0914 8.6136 2.1732 9.0486 4.9944 6.3507 2.5218 7.1340 4.3327 8.8559 9.4368 2.5012 10.1309
H22 4.8416 4.6857 6.2685 3.4280 6.8585 3.9050 7.2847 2.1615 8.2618 3.4306 8.6136 1.0914 9.0486 2.1732 6.3507 4.9944 7.1340 2.5218 8.8559 4.3327 9.4368 10.1309 2.5012
H23 5.3457 6.0546 3.9095 7.4565 3.4222 8.3913 3.4244 8.1148 2.1706 9.7547 2.1742 9.5129 1.0911 10.2590 4.3395 8.1414 4.3422 7.6313 2.5016 10.5252 2.5012 10.1309 11.3459
H24 6.0546 5.3457 7.4565 3.9095 8.3913 3.4222 8.1148 3.4244 9.7547 2.1706 9.5129 2.1742 10.2590 1.0911 8.1414 4.3395 7.6313 4.3422 10.5252 2.5016 10.1309 2.5012 11.3459
Maximum atom distance is 11.3459Å 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 113.307 N1 C3 C5 115.618
N1 C3 C7 124.814 N2 N1 C3 113.307
N2 C4 C6 115.618 N2 C4 C8 124.814
C3 C5 C9 120.333 C3 C7 C11 120.020
C4 C6 C10 120.333 C4 C8 C12 120.020
C5 C3 C7 119.568 C5 C9 C13 119.868
C6 C4 C8 119.568 C6 C10 C14 119.868
C7 C11 C13 120.208 C8 C12 C14 120.208
C9 C13 C11 120.002 C10 C14 C12 120.002
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C5 H15 117.959 C3 C7 H17 117.899
C4 C6 H16 117.959 C4 C8 H18 117.899
C5 C9 H19 120.019 C6 C10 H20 120.019
C7 C11 H21 119.938 C8 C12 H22 119.938
C9 C5 H15 121.708 C9 C13 H23 120.033
C10 C6 H16 121.708 C10 C14 H24 120.033
C11 C7 H17 122.081 C11 C13 H23 119.964
C12 C8 H18 122.081 C12 C14 H24 119.964
C13 C9 H19 120.113 C13 C11 H21 119.854
C14 C10 H20 120.113 C14 C12 H22 119.854

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