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Geometry for C19H16 (Triphenylmethane) 1A C3

1910171554
InChI=1S/C19H16/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H INChIKey=AAAQKTZKLRYKHR-UHFFFAOYSA-N

LSDA/cc-pVDZ


Point group is C3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7863   0.0000 -0.0000 -0.7863
H2 0.0000 0.0000 1.9017   0.0000 -0.0000 -1.9017
C3 0.0000 1.4463 0.3595   -0.2141 -1.4304 -0.3595
C4 1.2525 -0.7232 0.3595   -1.1317 0.9006 -0.3595
C5 -1.2525 -0.7232 0.3595   1.3458 0.5298 -0.3595
C6 0.7564 1.9042 -0.7196   -1.0299 -1.7713 0.7196
C7 1.2709 -1.6071 -0.7196   -1.0190 1.7775 0.7196
C8 -2.0273 -0.2971 -0.7196   2.0489 -0.0063 0.7196
C9 -0.8210 2.3518 1.0376   0.4639 -2.4474 -1.0376
C10 2.4472 -0.4649 1.0376   -2.3515 0.8220 -1.0376
C11 -1.6262 -1.8869 1.0376   1.8876 1.6255 -1.0376
C12 0.6893 3.2389 -1.1148   -1.1611 -3.1012 1.1148
C13 2.4603 -2.2164 -1.1148   -2.1052 2.5561 1.1148
C14 -3.1496 -1.0225 -1.1148   3.2663 0.5451 1.1148
C15 -0.8868 3.6840 0.6484   0.3318 -3.7747 -0.6484
C16 3.6338 -1.0740 0.6484   -3.4348 1.6000 -0.6484
C17 -2.7470 -2.6100 0.6484   3.1031 2.1747 -0.6484
C18 -0.1308 4.1325 -0.4331   -0.4824 -4.1063 0.4331
C19 3.6442 -1.9530 -0.4331   -3.3150 2.4709 0.4331
C20 -3.5135 -2.1795 -0.4331   3.7973 1.6354 0.4331
H21 1.4152 1.1961 -1.2492   -1.5767 -0.9734 1.2492
H22 0.3282 -1.8237 -1.2492   -0.0547 1.8522 1.2492
H23 -1.7435 0.6276 -1.2492   1.6314 -0.8787 1.2492
H24 -1.4259 1.9918 1.8873   1.1154 -2.1810 -1.8873
H25 2.4379 0.2389 1.8873   -2.4465 0.1245 -1.8873
H26 -1.0120 -2.2308 1.8873   1.3311 2.0564 -1.8873
H27 1.2936 3.5852 -1.9681   -1.8100 -3.3543 1.9681
H28 2.4581 -2.9129 -1.9681   -1.9999 3.2447 1.9681
H29 -3.7517 -0.6723 -1.9681   3.8099 0.1096 1.9681
H30 -1.5353 4.3845 1.1981   0.8694 -4.5634 -1.1981
H31 4.5647 -0.8626 1.1981   -4.3867 1.5288 -1.1981
H32 -3.0294 -3.5218 1.1981   3.5173 3.0346 -1.1981
H33 -0.1788 5.1881 -0.7429   -0.5911 -5.1574 0.7429
H34 4.5825 -2.4392 -0.7429   -4.1709 3.0906 0.7429
H35 -4.4036 -2.7489 -0.7429   4.7620 2.0668 0.7429
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 C17 C18 C19 C20 H21 H22 H23 H24 H25 H26 H27 H28 H29 H30 H31 H32 H33 H34 H35
C1 1.1154 1.5080 1.5080 1.5080 2.5428 2.5428 2.5428 2.5036 2.5036 2.5036 3.8183 3.8183 3.8183 3.7917 3.7917 3.7917 4.3106 4.3106 4.3106 2.7525 2.7525 2.7525 2.6857 2.6857 2.6857 4.7025 4.7025 4.7025 4.6637 4.6637 4.6637 5.4117 5.4117 5.4117
H2 1.1154 2.1143 2.1143 2.1143 3.3271 3.3271 3.3271 2.6366 2.6366 2.6366 4.4794 4.4794 4.4794 3.9911 3.9911 3.9911 4.7483 4.7483 4.7483 3.6553 3.6553 3.6553 2.4497 2.4497 2.4497 5.4316 5.4316 5.4316 4.6985 4.6985 4.6985 5.8260 5.8260 5.8260
C3 1.5080 2.1143 2.5051 2.5051 1.3951 3.4790 2.8834 1.3978 3.1783 3.7703 2.4211 4.6521 4.2648 2.4243 4.4317 4.9075 2.8037 5.0462 5.1107 2.1571 3.6590 2.5095 2.1599 3.1202 4.1085 3.4156 5.5193 4.8971 3.4195 5.1837 5.8790 3.9049 6.1083 6.1812
C4 1.5080 2.1143 2.5051 2.5051 2.8834 1.3951 3.4790 3.7703 1.3978 3.1783 4.2648 2.4211 4.6521 4.9075 2.4243 4.4317 5.1107 2.8037 5.0462 2.5095 2.1571 3.6590 4.1085 2.1599 3.1202 4.8971 3.4156 5.5193 5.8790 3.4195 5.1837 6.1812 3.9049 6.1083
C5 1.5080 2.1143 2.5051 2.5051 3.4790 2.8834 1.3951 3.1783 3.7703 1.3978 4.6521 4.2648 2.4211 4.4317 4.9075 2.4243 5.0462 5.1107 2.8037 3.6590 2.5095 2.1571 3.1202 4.1085 2.1599 5.5193 4.8971 3.4156 5.1837 5.8790 3.4195 6.1083 6.1812 3.9049
C6 2.5428 3.3271 1.3951 2.8834 3.4790 3.5488 3.5488 2.4034 3.3999 4.8101 1.3936 4.4765 4.8968 2.7819 4.3613 5.8756 2.4154 4.8270 5.9152 1.1027 3.7895 2.8564 3.4009 3.5209 5.1982 2.1617 5.2592 5.3404 3.8834 5.0829 6.8885 3.4146 5.7883 6.9482
C7 2.5428 3.3271 3.4790 1.3951 2.8834 3.5488 3.5488 4.8101 2.4034 3.3999 4.8968 1.3936 4.4765 5.8756 2.7819 4.3613 5.9152 2.4154 4.8270 2.8564 1.1027 3.7895 5.1982 3.4009 3.5209 5.3404 2.1617 5.2592 6.8885 3.8834 5.0829 6.9482 3.4146 5.7883
C8 2.5428 3.3271 2.8834 3.4790 1.3951 3.5488 3.5488 3.3999 4.8101 2.4034 4.4765 4.8968 1.3936 4.3613 5.8756 2.7819 4.8270 5.9152 2.4154 3.7895 2.8564 1.1027 3.5209 5.1982 3.4009 5.2592 5.3404 2.1617 5.0829 6.8885 3.8834 5.7883 6.9482 3.4146
C9 2.5036 2.6366 1.3978 3.7703 3.1783 2.4034 4.8101 3.3999 4.3145 4.3145 2.7750 6.0223 4.6304 1.3894 5.6332 5.3367 2.4105 6.3744 5.4722 3.4009 4.8974 3.0088 1.1034 3.9758 4.6646 3.8765 6.8923 5.1738 2.1604 6.2741 6.2771 3.4099 7.4379 6.4825
C10 2.5036 2.6366 3.1783 1.3978 3.7703 3.3999 2.4034 4.8101 4.3145 4.3145 4.6304 2.7750 6.0223 5.3367 1.3894 5.6332 5.4722 2.4105 6.3744 3.0088 3.4009 4.8974 4.6646 1.1034 3.9758 5.1738 3.8765 6.8923 6.2771 2.1604 6.2741 6.4825 3.4099 7.4379
C11 2.5036 2.6366 3.7703 3.1783 1.3978 4.8101 3.3999 2.4034 4.3145 4.3145 6.0223 4.6304 2.7750 5.6332 5.3367 1.3894 6.3744 5.4722 2.4105 4.8974 3.0088 3.4009 3.9758 4.6646 1.1034 6.8923 5.1738 3.8765 6.2741 6.2771 2.1604 7.4379 6.4825 3.4099
C12 3.8183 4.4794 2.4211 4.2648 4.6521 1.3936 4.8968 4.4765 2.7750 4.6304 6.0223 5.7356 5.7356 2.4065 5.5118 7.0090 1.3912 6.0127 6.8910 2.1721 5.0772 3.5715 3.8784 4.5902 6.4672 1.1015 6.4577 5.9790 3.4074 6.0984 8.0551 2.1659 6.8946 7.8696
C13 3.8183 4.4794 4.6521 2.4211 4.2648 4.4765 1.3936 4.8968 6.0223 2.7750 4.6304 5.7356 5.7356 7.0090 2.4065 5.5118 6.8910 1.3912 6.0127 3.5715 2.1721 5.0772 6.4672 3.8784 4.5902 5.9790 1.1015 6.4577 8.0551 3.4074 6.0984 7.8696 2.1659 6.8946
C14 3.8183 4.4794 4.2648 4.6521 2.4211 4.8968 4.4765 1.3936 4.6304 6.0223 2.7750 5.7356 5.7356 5.5118 7.0090 2.4065 6.0127 6.8910 1.3912 5.0772 3.5715 2.1721 4.5902 6.4672 3.8784 6.4577 5.9790 1.1015 6.0984 8.0551 3.4074 6.8946 7.8696 2.1659
C15 3.7917 3.9911 2.4243 4.9075 4.4317 2.7819 5.8756 4.3613 1.3894 5.3367 5.6332 2.4065 7.0090 5.5118 6.5631 6.5631 1.3938 7.3127 6.5153 3.8846 5.9507 3.6982 2.1654 4.9454 6.0444 3.4074 7.8456 5.8336 1.1015 7.1199 7.5376 2.1679 8.3272 7.4623
C16 3.7917 3.9911 4.4317 2.4243 4.9075 4.3613 2.7819 5.8756 5.6332 1.3894 5.3367 5.5118 2.4065 7.0090 6.5631 6.5631 6.5153 1.3938 7.3127 3.6982 3.8846 5.9507 6.0444 2.1654 4.9454 5.8336 3.4074 7.8456 7.5376 1.1015 7.1199 7.4623 2.1679 8.3272
C17 3.7917 3.9911 4.9075 4.4317 2.4243 5.8756 4.3613 2.7819 5.3367 5.6332 1.3894 7.0090 5.5118 2.4065 6.5631 6.5631 7.3127 6.5153 1.3938 5.9507 3.6982 3.8846 4.9454 6.0444 2.1654 7.8456 5.8336 3.4074 7.1199 7.5376 1.1015 8.3272 7.4623 2.1679
C18 4.3106 4.7483 2.8037 5.1107 5.0462 2.4154 5.9152 4.8270 2.4105 5.4722 6.3744 1.3912 6.8910 6.0127 1.3938 6.5153 7.3127 7.1612 7.1612 3.4174 6.0293 3.9435 3.4124 5.2098 6.8303 2.1643 7.6613 6.2091 2.1673 7.0469 8.3457 1.1012 8.0930 8.1060
C19 4.3106 4.7483 5.0462 2.8037 5.1107 4.8270 2.4154 5.9152 6.3744 2.4105 5.4722 6.0127 1.3912 6.8910 7.3127 1.3938 6.5153 7.1612 7.1612 3.9435 3.4174 6.0293 6.8303 3.4124 5.2098 6.2091 2.1643 7.6613 8.3457 2.1673 7.0469 8.1060 1.1012 8.0930
C20 4.3106 4.7483 5.1107 5.0462 2.8037 5.9152 4.8270 2.4154 5.4722 6.3744 2.4105 6.8910 6.0127 1.3912 6.5153 7.3127 1.3938 7.1612 7.1612 6.0293 3.9435 3.4174 5.2098 6.8303 3.4124 7.6613 6.2091 2.1643 7.0469 8.3457 2.1673 8.0930 8.1060 1.1012
H21 2.7525 3.6553 2.1571 2.5095 3.6590 1.1027 2.8564 3.7895 3.4009 3.0088 4.8974 2.1721 3.5715 5.0772 3.8846 3.6982 5.9507 3.4174 3.9435 6.0293 3.2094 3.2094 4.3061 3.4351 5.2414 2.4979 4.2998 5.5412 4.9860 4.4885 6.9284 4.3282 4.8480 7.0483
H22 2.7525 3.6553 3.6590 2.1571 2.5095 3.7895 1.1027 2.8564 4.8974 3.4009 3.0088 5.0772 2.1721 3.5715 5.9507 3.8846 3.6982 6.0293 3.4174 3.9435 3.2094 3.2094 5.2414 4.3061 3.4351 5.5412 2.4979 4.2998 6.9284 4.9860 4.4885 7.0483 4.3282 4.8480
H23 2.7525 3.6553 2.5095 3.6590 2.1571 2.8564 3.7895 1.1027 3.0088 4.8974 3.4009 3.5715 5.0772 2.1721 3.6982 5.9507 3.8846 3.9435 6.0293 3.4174 3.2094 3.2094 3.4351 5.2414 4.3061 4.2998 5.5412 2.4979 4.4885 6.9284 4.9860 4.8480 7.0483 4.3282
H24 2.6857 2.4497 2.1599 4.1085 3.1202 3.4009 5.1982 3.5209 1.1034 4.6646 3.9758 3.8784 6.4672 4.5902 2.1654 6.0444 4.9454 3.4124 6.8303 5.2098 4.3061 5.2414 3.4351 4.2429 4.2429 4.9798 7.3489 5.2318 2.4923 6.6716 5.7833 4.3232 7.9153 6.1855
H25 2.6857 2.4497 3.1202 2.1599 4.1085 3.5209 3.4009 5.1982 3.9758 1.1034 4.6646 4.5902 3.8784 6.4672 4.9454 2.1654 6.0444 5.2098 3.4124 6.8303 3.4351 4.3061 5.2414 4.2429 4.2429 5.2318 4.9798 7.3489 5.7833 2.4923 6.6716 6.1855 4.3232 7.9153
H26 2.6857 2.4497 4.1085 3.1202 2.1599 5.1982 3.5209 3.4009 4.6646 3.9758 1.1034 6.4672 4.5902 3.8784 6.0444 4.9454 2.1654 6.8303 5.2098 3.4124 5.2414 3.4351 4.3061 4.2429 4.2429 7.3489 5.2318 4.9798 6.6716 5.7833 2.4923 7.9153 6.1855 4.3232
H27 4.7025 5.4316 3.4156 4.8971 5.5193 2.1617 5.3404 5.2592 3.8765 5.1738 6.8923 1.1015 5.9790 6.4577 3.4074 5.8336 7.8456 2.1643 6.2091 7.6613 2.4979 5.5412 4.2998 4.9798 5.2318 7.3489 6.6016 6.6016 4.3204 6.3646 8.9007 2.4977 6.9722 8.6070
H28 4.7025 5.4316 5.5193 3.4156 4.8971 5.2592 2.1617 5.3404 6.8923 3.8765 5.1738 6.4577 1.1015 5.9790 7.8456 3.4074 5.8336 7.6613 2.1643 6.2091 4.2998 2.4979 5.5412 7.3489 4.9798 5.2318 6.6016 6.6016 8.9007 4.3204 6.3646 8.6070 2.4977 6.9722
H29 4.7025 5.4316 4.8971 5.5193 3.4156 5.3404 5.2592 2.1617 5.1738 6.8923 3.8765 5.9790 6.4577 1.1015 5.8336 7.8456 3.4074 6.2091 7.6613 2.1643 5.5412 4.2998 2.4979 5.2318 7.3489 4.9798 6.6016 6.6016 6.3646 8.9007 4.3204 6.9722 8.6070 2.4977
H30 4.6637 4.6985 3.4195 5.8790 5.1837 3.8834 6.8885 5.0829 2.1604 6.2771 6.2741 3.4074 8.0551 6.0984 1.1015 7.5376 7.1199 2.1673 8.3457 7.0469 4.9860 6.9284 4.4885 2.4923 5.7833 6.6716 4.3204 8.9007 6.3646 8.0462 8.0462 2.5007 9.3678 7.9297
H31 4.6637 4.6985 5.1837 3.4195 5.8790 5.0829 3.8834 6.8885 6.2741 2.1604 6.2771 6.0984 3.4074 8.0551 7.1199 1.1015 7.5376 7.0469 2.1673 8.3457 4.4885 4.9860 6.9284 6.6716 2.4923 5.7833 6.3646 4.3204 8.9007 8.0462 8.0462 7.9297 2.5007 9.3678
H32 4.6637 4.6985 5.8790 5.1837 3.4195 6.8885 5.0829 3.8834 6.2771 6.2741 2.1604 8.0551 6.0984 3.4074 7.5376 7.1199 1.1015 8.3457 7.0469 2.1673 6.9284 4.4885 4.9860 5.7833 6.6716 2.4923 8.9007 6.3646 4.3204 8.0462 8.0462 9.3678 7.9297 2.5007
H33 5.4117 5.8260 3.9049 6.1812 6.1083 3.4146 6.9482 5.7883 3.4099 6.4825 7.4379 2.1659 7.8696 6.8946 2.1679 7.4623 8.3272 1.1012 8.1060 8.0930 4.3282 7.0483 4.8480 4.3232 6.1855 7.9153 2.4977 8.6070 6.9722 2.5007 7.9297 9.3678 8.9914 8.9914
H34 5.4117 5.8260 6.1083 3.9049 6.1812 5.7883 3.4146 6.9482 7.4379 3.4099 6.4825 6.8946 2.1659 7.8696 8.3272 2.1679 7.4623 8.0930 1.1012 8.1060 4.8480 4.3282 7.0483 7.9153 4.3232 6.1855 6.9722 2.4977 8.6070 9.3678 2.5007 7.9297 8.9914 8.9914
H35 5.4117 5.8260 6.1812 6.1083 3.9049 6.9482 5.7883 3.4146 6.4825 7.4379 3.4099 7.8696 6.8946 2.1659 7.4623 8.3272 2.1679 8.1060 8.0930 1.1012 7.0483 4.8480 4.3282 6.1855 7.9153 4.3232 8.6070 6.9722 2.4977 7.9297 9.3678 2.5007 8.9914 8.9914
Maximum atom distance is 9.3678Å between atoms H32 and H33.
picture of Triphenylmethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C6 122.256 C1 C3 C9 118.948
C1 C4 C7 122.256 C1 C4 C10 118.948
C1 C5 C8 122.256 C1 C5 C11 118.948
C3 C1 C4 112.325 C3 C1 C5 112.325
C3 C6 C12 120.503 C3 C9 C15 120.867
C4 C1 C5 112.325 C4 C7 C13 120.503
C4 C10 C16 120.867 C5 C8 C14 120.503
C5 C11 C17 120.867 C6 C3 C9 118.757
C6 C12 C18 120.305 C7 C4 C10 118.757
C7 C13 C19 120.305 C8 C5 C11 118.757
C8 C14 C20 120.305 C9 C15 C18 120.013
C10 C16 C19 120.013 C11 C17 C20 120.014
C12 C18 C15 119.555 C13 C19 C16 119.555
C14 C20 C17 119.555
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 106.440 H2 C1 C4 106.440
H2 C1 C5 106.440 C3 C6 H21 118.989
C3 C9 H24 118.964 C4 C7 H22 118.989
C4 C10 H25 118.964 C5 C8 H23 118.989
C5 C11 H26 118.964 C6 C12 H27 119.628
C7 C13 H28 119.628 C8 C14 H29 119.628
C9 C15 H30 119.858 C10 C16 H31 119.858
C11 C17 H32 119.858 C12 C5 H21 27.079
C12 C18 H33 120.239 C13 C7 H22 120.506
C13 C19 H34 120.239 C14 C8 H23 120.506
C14 C20 H35 120.239 C15 C9 H24 120.168
C15 C18 H33 120.206 C16 C10 H25 120.168
C16 C19 H34 120.206 C17 C11 H26 120.168
C17 C20 H35 120.206 C18 C12 H27 120.066
C18 C15 H30 120.128 C19 C13 H28 120.066
C19 C16 H31 120.128 C20 C14 H29 120.066
C20 C17 H32 120.128

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