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 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

G2
This model chemistry uses a geometry from MP2=FULL/6-31G*


Point group is C3
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.8064
H2 0.0000 0.0000 1.9072
C3 0.0000 1.4518 0.3680
C4 1.2573 -0.7259 0.3680
C5 -1.2573 -0.7259 0.3680
C6 0.6783 1.8829 -0.7770
C7 1.2915 -1.5289 -0.7770
C8 -1.9698 -0.3540 -0.7770
C9 -0.7500 2.3818 1.0988
C10 2.4377 -0.5414 1.0988
C11 -1.6877 -1.8404 1.0988
C12 0.6119 3.2185 -1.1771
C13 2.4813 -2.1392 -1.1771
C14 -3.0933 -1.0793 -1.1771
C15 -0.8143 3.7157 0.7025
C16 3.6250 -1.1526 0.7025
C17 -2.8107 -2.5631 0.7025
C18 -0.1340 4.1383 -0.4411
C19 3.6509 -1.9530 -0.4411
C20 -3.5168 -2.1852 -0.4411
H21 1.2745 1.1748 -1.3471
H22 0.3802 -1.6911 -1.3471
H23 -1.6547 0.5163 -1.3471
H24 -1.2868 2.0528 1.9874
H25 2.4212 0.0880 1.9874
H26 -1.1344 -2.1408 1.9874
H27 1.1482 3.5406 -2.0668
H28 2.4921 -2.7647 -2.0668
H29 -3.6403 -0.7759 -2.0668
H30 -1.3948 4.4264 1.2859
H31 4.5308 -1.0053 1.2859
H32 -3.1360 -3.4212 1.2859
H33 -0.1805 5.1790 -0.7518
H34 4.5754 -2.4331 -0.7518
H35 -4.3949 -2.7458 -0.7518
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 1.1008 1.5165 1.5165 1.5165 2.5520 2.5520 2.5520 2.5142 2.5142 2.5142 3.8298 3.8298 3.8298 3.8053 3.8053 3.8053 4.3243 4.3243 4.3243 2.7644 2.7644 2.7644 2.6954 2.6954 2.6954 4.7020 4.7020 4.7020 4.6657 4.6657 4.6657 5.4113 5.4113 5.4113
H2 1.1008 2.1158 2.1158 2.1158 3.3482 3.3482 3.3482 2.6247 2.6247 2.6247 4.4996 4.4996 4.4996 3.9901 3.9901 3.9901 4.7600 4.7600 4.7600 3.6871 3.6871 3.6871 2.4241 2.4241 2.4241 5.4448 5.4448 5.4448 4.6824 4.6824 4.6824 5.8245 5.8245 5.8245
C3 1.5165 2.1158 2.5146 2.5146 1.3989 3.4443 2.9073 1.4005 3.2325 3.7711 2.4255 4.6303 4.2851 2.4290 4.4761 4.9123 2.8089 5.0573 5.1235 2.1546 3.6006 2.5602 2.1540 3.2163 4.1008 3.4073 5.4697 4.9136 3.4112 5.2353 5.8671 3.8959 6.1058 6.1797
C4 1.5165 2.1158 2.5146 2.5146 2.9073 1.3989 3.4443 3.7711 1.4005 3.2325 4.2851 2.4255 4.6303 4.9123 2.4290 4.4761 5.1235 2.8089 5.0573 2.5602 2.1546 3.6006 4.1008 2.1540 3.2163 4.9136 3.4073 5.4697 5.8671 3.4112 5.2353 6.1797 3.8959 6.1058
C5 1.5165 2.1158 2.5146 2.5146 3.4443 2.9073 1.3989 3.2325 3.7711 1.4005 4.6303 4.2851 2.4255 4.4761 4.9123 2.4290 5.0573 5.1235 2.8089 3.6006 2.5602 2.1546 3.2163 4.1008 2.1540 5.4697 4.9136 3.4073 5.2353 5.8671 3.4112 6.1058 6.1797 3.8959
C6 2.5520 3.3482 1.3989 2.9073 3.4443 3.4664 3.4664 2.4099 3.5343 4.7937 1.3958 4.4259 4.8124 2.7885 4.4818 5.8420 2.4206 4.8645 5.8533 1.0871 3.6315 2.7632 3.3960 3.7285 5.2075 2.1522 5.1530 5.2329 3.8760 5.2382 6.8511 3.4062 5.8152 6.8675
C7 2.5520 3.3482 3.4443 1.3989 2.9073 3.4664 3.4664 4.7937 2.4099 3.5343 4.8124 1.3958 4.4259 5.8420 2.7885 4.4818 5.8533 2.4206 4.8645 2.7632 1.0871 3.6315 5.2075 3.3960 3.7285 5.2329 2.1522 5.1530 6.8511 3.8760 5.2382 6.8675 3.4062 5.8152
C8 2.5520 3.3482 2.9073 3.4443 1.3989 3.4664 3.4664 3.5343 4.7937 2.4099 4.4259 4.8124 1.3958 4.4818 5.8420 2.7885 4.8645 5.8533 2.4206 3.6315 2.7632 1.0871 3.7285 5.2075 3.3960 5.1530 5.2329 2.1522 5.2382 6.8511 3.8760 5.8152 6.8675 3.4062
C9 2.5142 2.6247 1.4005 3.7711 3.2325 2.4099 4.7937 3.5343 4.3251 4.3251 2.7811 6.0050 4.7592 1.3930 5.6382 5.3717 2.4157 6.3663 5.5574 3.3966 4.8835 3.2064 1.0891 4.0134 4.6251 3.8686 6.8570 5.3241 2.1520 6.2765 6.2772 3.4019 7.4140 6.5576
C10 2.5142 2.6247 3.2325 1.4005 3.7711 3.5343 2.4099 4.7937 4.3251 4.3251 4.7592 2.7811 6.0050 5.3717 1.3930 5.6382 5.5574 2.4157 6.3663 3.2064 3.3966 4.8835 4.6251 1.0891 4.0134 5.3241 3.8686 6.8570 6.2772 2.1520 6.2765 6.5576 3.4019 7.4140
C11 2.5142 2.6247 3.7711 3.2325 1.4005 4.7937 3.5343 2.4099 4.3251 4.3251 6.0050 4.7592 2.7811 5.6382 5.3717 1.3930 6.3663 5.5574 2.4157 4.8835 3.2064 3.3966 4.0134 4.6251 1.0891 6.8570 5.3241 3.8686 6.2765 6.2772 2.1520 7.4140 6.5576 3.4019
C12 3.8298 4.4996 2.4255 4.2851 4.6303 1.3958 4.8124 4.4259 2.7811 4.7592 6.0050 5.6745 5.6745 2.4113 5.6319 6.9767 1.3943 6.0433 6.8402 2.1551 4.9180 3.5310 3.8702 4.8050 6.4643 1.0875 6.3344 5.9016 3.3989 6.2661 8.0124 2.1569 6.9160 7.7989
C13 3.8298 4.4996 4.6303 2.4255 4.2851 4.4259 1.3958 4.8124 6.0050 2.7811 4.7592 5.6745 5.6745 6.9767 2.4113 5.6319 6.8402 1.3943 6.0433 3.5310 2.1551 4.9180 6.4643 3.8702 4.8050 5.9016 1.0875 6.3344 8.0124 3.3989 6.2661 7.7989 2.1569 6.9160
C14 3.8298 4.4996 4.2851 4.6303 2.4255 4.8124 4.4259 1.3958 4.7592 6.0050 2.7811 5.6745 5.6745 5.6319 6.9767 2.4113 6.0433 6.8402 1.3943 4.9180 3.5310 2.1551 4.8050 6.4643 3.8702 6.3344 5.9016 1.0875 6.2661 8.0124 3.3989 6.9160 7.7989 2.1569
C15 3.8053 3.9901 2.4290 4.9123 4.4761 2.7885 5.8420 4.4818 1.3930 5.3717 5.6382 2.4113 6.9767 5.6319 6.5885 6.5885 1.3961 7.3062 6.5903 3.8755 5.9043 3.8914 2.1539 5.0279 6.0043 3.3986 7.7843 5.9858 1.0874 7.1553 7.5276 2.1582 8.3049 7.5290
C16 3.8053 3.9901 4.4761 2.4290 4.9123 4.4818 2.7885 5.8420 5.6382 1.3930 5.3717 5.6319 2.4113 6.9767 6.5885 6.5885 6.5903 1.3961 7.3062 3.8914 3.8755 5.9043 6.0043 2.1539 5.0279 5.9858 3.3986 7.7843 7.5276 1.0874 7.1553 7.5290 2.1582 8.3049
C17 3.8053 3.9901 4.9123 4.4761 2.4290 5.8420 4.4818 2.7885 5.3717 5.6382 1.3930 6.9767 5.6319 2.4113 6.5885 6.5885 7.3062 6.5903 1.3961 5.9043 3.8914 3.8755 5.0279 6.0043 2.1539 7.7843 5.9858 3.3986 7.1553 7.5276 1.0874 8.3049 7.5290 2.1582
C18 4.3243 4.7600 2.8089 5.1235 5.0573 2.4206 5.8533 4.8645 2.4157 5.5574 6.3663 1.3943 6.8402 6.0433 1.3961 6.5903 7.3062 7.1714 7.1714 3.4039 5.9218 4.0313 3.4023 5.3695 6.8063 2.1550 7.5624 6.2519 2.1576 7.1554 8.3150 1.0871 8.0907 8.1020
C19 4.3243 4.7600 5.0573 2.8089 5.1235 4.8645 2.4206 5.8533 6.3663 2.4157 5.5574 6.0433 1.3943 6.8402 7.3062 1.3961 6.5903 7.1714 7.1714 4.0313 3.4039 5.9218 6.8063 3.4023 5.3695 6.2519 2.1550 7.5624 8.3150 2.1576 7.1554 8.1020 1.0871 8.0907
C20 4.3243 4.7600 5.1235 5.0573 2.8089 5.8533 4.8645 2.4206 5.5574 6.3663 2.4157 6.8402 6.0433 1.3943 6.5903 7.3062 1.3961 7.1714 7.1714 5.9218 4.0313 3.4039 5.3695 6.8063 3.4023 7.5624 6.2519 2.1550 7.1554 8.3150 2.1576 8.0907 8.1020 1.0871
H21 2.7644 3.6871 2.1546 2.5602 3.6006 1.0871 2.7632 3.6315 3.3966 3.2064 4.8835 2.1551 3.5310 4.9180 3.8755 3.8914 5.9043 3.4039 4.0313 5.9218 3.0023 3.0023 4.2953 3.6899 5.2835 2.4760 4.1857 5.3366 4.9629 4.7211 6.8926 4.3017 4.9263 6.9186
H22 2.7644 3.6871 3.6006 2.1546 2.5602 3.6315 1.0871 2.7632 4.8835 3.3966 3.2064 4.9180 2.1551 3.5310 5.9043 3.8755 3.8914 5.9218 3.4039 4.0313 3.0023 3.0023 5.2835 4.2953 3.6899 5.3366 2.4760 4.1857 6.8926 4.9629 4.7211 6.9186 4.3017 4.9263
H23 2.7644 3.6871 2.5602 3.6006 2.1546 2.7632 3.6315 1.0871 3.2064 4.8835 3.3966 3.5310 4.9180 2.1551 3.8914 5.9043 3.8755 4.0313 5.9218 3.4039 3.0023 3.0023 3.6899 5.2835 4.2953 4.1857 5.3366 2.4760 4.7211 6.8926 4.9629 4.9263 6.9186 4.3017
H24 2.6954 2.4241 2.1540 4.1008 3.2163 3.3960 5.2075 3.7285 1.0891 4.6251 4.0134 3.8702 6.4643 4.8050 2.1539 6.0043 5.0279 3.4023 6.8063 5.3695 4.2953 5.2835 3.6899 4.1964 4.1964 4.9578 7.3434 5.4752 2.4775 6.6097 5.8203 4.3012 7.8735 6.3396
H25 2.6954 2.4241 3.2163 2.1540 4.1008 3.7285 3.3960 5.2075 4.0134 1.0891 4.6251 4.8050 3.8702 6.4643 5.0279 2.1539 6.0043 5.3695 3.4023 6.8063 3.6899 4.2953 5.2835 4.1964 4.1964 5.4752 4.9578 7.3434 5.8203 2.4775 6.6098 6.3396 4.3012 7.8735
H26 2.6954 2.4241 4.1008 3.2163 2.1540 5.2075 3.7285 3.3960 4.6251 4.0134 1.0891 6.4643 4.8050 3.8702 6.0043 5.0279 2.1539 6.8063 5.3695 3.4023 5.2835 3.6899 4.2953 4.1964 4.1964 7.3434 5.4752 4.9578 6.6098 5.8203 2.4775 7.8735 6.3396 4.3012
H27 4.7020 5.4448 3.4073 4.9136 5.4697 2.1522 5.2329 5.1530 3.8686 5.3241 6.8570 1.0875 5.9016 6.3344 3.3986 5.9858 7.7843 2.1550 6.2519 7.5624 2.4760 5.3366 4.1857 4.9578 5.4752 7.3434 6.4469 6.4469 4.3002 6.5839 8.8352 2.4858 7.0115 8.4837
H28 4.7020 5.4448 5.4697 3.4073 4.9136 5.1530 2.1522 5.2329 6.8570 3.8686 5.3241 6.3344 1.0875 5.9016 7.7843 3.3986 5.9858 7.5624 2.1550 6.2519 4.1857 2.4760 5.3366 7.3434 4.9578 5.4752 6.4469 6.4469 8.8352 4.3002 6.5839 8.4837 2.4858 7.0115
H29 4.7020 5.4448 4.9136 5.4697 3.4073 5.2329 5.1530 2.1522 5.3241 6.8570 3.8686 5.9016 6.3344 1.0875 5.9858 7.7843 3.3986 6.2519 7.5624 2.1550 5.3366 4.1857 2.4760 5.4752 7.3434 4.9578 6.4469 6.4469 6.5839 8.8352 4.3002 7.0115 8.4837 2.4858
H30 4.6657 4.6824 3.4112 5.8671 5.2353 3.8760 6.8511 5.2382 2.1520 6.2772 6.2765 3.3989 8.0124 6.2661 1.0874 7.5276 7.1553 2.1576 8.3150 7.1554 4.9629 6.8926 4.7211 2.4775 5.8203 6.6098 4.3002 8.8352 6.5839 8.0384 8.0384 2.4885 9.3193 8.0370
H31 4.6657 4.6824 5.2353 3.4112 5.8671 5.2382 3.8760 6.8511 6.2765 2.1520 6.2772 6.2661 3.3989 8.0124 7.1553 1.0874 7.5276 7.1554 2.1576 8.3150 4.7211 4.9629 6.8926 6.6097 2.4775 5.8203 6.5839 4.3002 8.8352 8.0384 8.0384 8.0370 2.4885 9.3193
H32 4.6657 4.6824 5.8671 5.2353 3.4112 6.8511 5.2382 3.8760 6.2772 6.2765 2.1520 8.0124 6.2661 3.3989 7.5276 7.1553 1.0874 8.3150 7.1554 2.1576 6.8926 4.7211 4.9629 5.8203 6.6098 2.4775 8.8352 6.5839 4.3002 8.0384 8.0384 9.3193 8.0370 2.4885
H33 5.4113 5.8245 3.8959 6.1797 6.1058 3.4062 6.8675 5.8152 3.4019 6.5576 7.4140 2.1569 7.7989 6.9160 2.1582 7.5290 8.3049 1.0871 8.1020 8.0907 4.3017 6.9186 4.9263 4.3012 6.3396 7.8735 2.4858 8.4837 7.0115 2.4885 8.0370 9.3193 8.9757 8.9757
H34 5.4113 5.8245 6.1058 3.8959 6.1797 5.8152 3.4062 6.8675 7.4140 3.4019 6.5576 6.9160 2.1569 7.7989 8.3049 2.1582 7.5290 8.0907 1.0871 8.1020 4.9263 4.3017 6.9186 7.8735 4.3012 6.3396 7.0115 2.4858 8.4837 9.3193 2.4885 8.0370 8.9757 8.9757
H35 5.4113 5.8245 6.1797 6.1058 3.8959 6.8675 5.8152 3.4062 6.5576 7.4140 3.4019 7.7989 6.9160 2.1569 7.5290 8.3049 2.1582 8.1020 8.0907 1.0871 6.9186 4.9263 4.3017 6.3396 7.8735 4.3012 8.4837 7.0115 2.4858 8.0370 9.3193 2.4885 8.9757 8.9757
Maximum atom distance is 9.3193Å between atoms H30 and H34.
picture of Triphenylmethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle

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