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

MP2=FULL/TZVP


Point group is C3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8218   0.0000 -0.0000 0.8218
H2 0.0000 0.0000 1.9186   0.0000 -0.0000 1.9186
C3 0.0000 1.4474 0.3792   -1.3237 -0.5856 0.3792
C4 1.2535 -0.7237 0.3792   0.1547 1.4392 0.3792
C5 -1.2535 -0.7237 0.3792   1.1690 -0.8535 0.3792
C6 0.6844 1.8733 -0.7604   -1.9901 -0.1321 -0.7604
C7 1.2802 -1.5293 -0.7604   0.8806 1.7895 -0.7604
C8 -1.9645 -0.3440 -0.7604   1.1094 -1.6574 -0.7604
C9 -0.7841 2.3690 1.0793   -1.8492 -1.6755 1.0793
C10 2.4436 -0.5054 1.0793   -0.5265 2.4392 1.0793
C11 -1.6595 -1.8635 1.0793   2.3756 -0.7637 1.0793
C12 0.6342 3.2095 -1.1547   -3.1917 -0.7185 -1.1547
C13 2.4624 -2.1540 -1.1547   0.9736 3.1233 -1.1547
C14 -3.0966 -1.0555 -1.1547   2.2181 -2.4048 -1.1547
C15 -0.8334 3.7030 0.6891   -3.0492 -2.2603 0.6891
C16 3.6236 -1.1298 0.6891   -0.4329 3.7708 0.6891
C17 -2.7902 -2.5732 0.6891   3.4821 -1.5105 0.6891
C18 -0.1632 4.1158 -0.4617   -3.6978 -1.8145 -0.4617
C19 3.6460 -1.9165 -0.4617   0.2775 4.1097 -0.4617
C20 -3.4828 -2.1992 -0.4617   3.4203 -2.2952 -0.4617
H21 1.3068 1.1738 -1.3051   -1.6022 0.7201 -1.3051
H22 0.3631 -1.7186 -1.3051   1.4247 1.0274 -1.3051
H23 -1.6699 0.5448 -1.3051   0.1774 -1.7476 -1.3051
H24 -1.3219 2.0413 1.9626   -1.3319 -2.0348 1.9626
H25 2.4288 0.1241 1.9626   -1.0962 2.1709 1.9626
H26 -1.1069 -2.1655 1.9626   2.4281 -0.1361 1.9626
H27 1.1713 3.5276 -2.0396   -3.6999 -0.3561 -2.0396
H28 2.4694 -2.7781 -2.0396   1.5415 3.3823 -2.0396
H29 -3.6406 -0.7495 -2.0396   2.1584 -3.0261 -2.0396
H30 -1.4434 4.4052 1.2434   -3.4445 -3.1023 1.2434
H31 4.5367 -0.9526 1.2434   -0.9644 4.5342 1.2434
H32 -3.0933 -3.4526 1.2434   4.4089 -1.4319 1.2434
H33 -0.2003 5.1530 -0.7690   -4.6314 -2.2680 -0.7690
H34 4.5628 -2.4031 -0.7690   0.3515 5.1449 -0.7690
H35 -4.3625 -2.7500 -0.7690   4.2799 -2.8769 -0.7690
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 1.0968 1.5136 1.5136 1.5136 2.5458 2.5458 2.5458 2.5086 2.5086 2.5086 3.8222 3.8222 3.8222 3.7979 3.7979 3.7979 4.3143 4.3143 4.3143 2.7584 2.7584 2.7584 2.6862 2.6862 2.6862 4.6908 4.6908 4.6908 4.6548 4.6548 4.6548 5.3967 5.3967 5.3967
H2 1.0968 2.1130 2.1130 2.1130 3.3399 3.3399 3.3399 2.6327 2.6327 2.6327 4.4887 4.4887 4.4887 3.9898 3.9898 3.9898 4.7573 4.7573 4.7573 3.6712 3.6712 3.6712 2.4323 2.4323 2.4323 5.4299 5.4299 5.4299 4.6845 4.6845 4.6845 5.8152 5.8152 5.8152
C3 1.5136 2.1130 2.5070 2.5070 1.3959 3.4350 2.8927 1.3979 3.2055 3.7692 2.4208 4.6246 4.2669 2.4245 4.4574 4.9038 2.8025 5.0316 5.1122 2.1493 3.6045 2.5378 2.1464 3.1870 4.0970 3.3985 5.4593 4.8920 3.4027 5.2047 5.8588 3.8846 6.0798 6.1618
C4 1.5136 2.1130 2.5070 2.5070 2.8927 1.3959 3.4350 3.7692 1.3979 3.2055 4.2669 2.4208 4.6246 4.9038 2.4245 4.4574 5.1122 2.8025 5.0316 2.5378 2.1493 3.6045 4.0970 2.1464 3.1870 4.8920 3.3985 5.4593 5.8588 3.4027 5.2047 6.1618 3.8846 6.0798
C5 1.5136 2.1130 2.5070 2.5070 3.4350 2.8927 1.3959 3.2055 3.7692 1.3979 4.6246 4.2669 2.4208 4.4574 4.9038 2.4245 5.0316 5.1122 2.8025 3.6045 2.5378 2.1493 3.1870 4.0970 2.1464 5.4593 4.8920 3.3985 5.2047 5.8588 3.4027 6.0798 6.1618 3.8846
C6 2.5458 3.3399 1.3959 2.8927 3.4350 3.4545 3.4545 2.4055 3.4840 4.7794 1.3940 4.4200 4.7989 2.7843 4.4451 5.8263 2.4158 4.8191 5.8344 1.0833 3.6472 2.7576 3.3864 3.6766 5.1899 2.1471 5.1438 5.2174 3.8669 5.1809 6.8302 3.3969 5.7732 6.8444
C7 2.5458 3.3399 3.4350 1.3959 2.8927 3.4545 3.4545 4.7794 2.4055 3.4840 4.7989 1.3940 4.4200 5.8263 2.7843 4.4451 5.8344 2.4158 4.8191 2.7576 1.0832 3.6472 5.1899 3.3864 3.6766 5.2174 2.1471 5.1438 6.8302 3.8669 5.1809 6.8444 3.3969 5.7732
C8 2.5458 3.3399 2.8927 3.4350 1.3959 3.4545 3.4545 3.4840 4.7794 2.4055 4.4200 4.7989 1.3940 4.4451 5.8263 2.7843 4.8191 5.8344 2.4158 3.6472 2.7576 1.0833 3.6766 5.1899 3.3864 5.1438 5.2174 2.1471 5.1809 6.8302 3.8669 5.7732 6.8444 3.3969
C9 2.5086 2.6327 1.3979 3.7692 3.2055 2.4055 4.7794 3.4840 4.3221 4.3221 2.7765 5.9990 4.6974 1.3908 5.6410 5.3481 2.4107 6.3534 5.5250 3.3890 4.8692 3.1301 1.0848 4.0177 4.6309 3.8592 6.8415 5.2547 2.1466 6.2746 6.2650 3.3923 7.4012 6.5134
C10 2.5086 2.6327 3.2055 1.3979 3.7692 3.4840 2.4055 4.7794 4.3221 4.3221 4.6974 2.7765 5.9990 5.3481 1.3908 5.6410 5.5250 2.4107 6.3534 3.1301 3.3890 4.8692 4.6309 1.0848 4.0177 5.2547 3.8592 6.8415 6.2650 2.1466 6.2746 6.5134 3.3923 7.4012
C11 2.5086 2.6327 3.7692 3.2055 1.3979 4.7794 3.4840 2.4055 4.3221 4.3221 5.9990 4.6974 2.7765 5.6410 5.3481 1.3908 6.3534 5.5250 2.4107 4.8692 3.1301 3.3890 4.0177 4.6309 1.0848 6.8415 5.2547 3.8592 6.2746 6.2650 2.1466 7.4012 6.5134 3.3923
C12 3.8222 4.4887 2.4208 4.2669 4.6246 1.3940 4.7989 4.4200 2.7765 4.6974 5.9990 5.6665 5.6665 2.4077 5.5826 6.9689 1.3920 5.9856 6.8326 2.1492 4.9378 3.5259 3.8612 4.7389 6.4528 1.0829 6.3248 5.8933 3.3908 6.1890 8.0018 2.1500 6.8617 7.7866
C13 3.8222 4.4887 4.6246 2.4208 4.2669 4.4200 1.3940 4.7989 5.9990 2.7765 4.6974 5.6665 5.6665 6.9689 2.4077 5.5826 6.8326 1.3920 5.9856 3.5259 2.1492 4.9378 6.4528 3.8612 4.7389 5.8933 1.0829 6.3248 8.0018 3.3908 6.1890 7.7866 2.1500 6.8617
C14 3.8222 4.4887 4.2669 4.6246 2.4208 4.7989 4.4200 1.3940 4.6974 5.9990 2.7765 5.6665 5.6665 5.5826 6.9689 2.4077 5.9856 6.8326 1.3920 4.9378 3.5259 2.1492 4.7389 6.4528 3.8612 6.3248 5.8933 1.0829 6.1890 8.0018 3.3908 6.8617 7.7866 2.1500
C15 3.7979 3.9898 2.4245 4.9038 4.4574 2.7843 5.8263 4.4451 1.3908 5.3481 5.6410 2.4077 6.9689 5.5826 6.5742 6.5742 1.3942 7.2779 6.5711 3.8670 5.8993 3.8276 2.1498 5.0071 6.0113 3.3905 7.7691 5.9288 1.0828 7.1288 7.5244 2.1516 8.2782 7.4981
C16 3.7979 3.9898 4.4574 2.4245 4.9038 4.4451 2.7843 5.8263 5.6410 1.3908 5.3481 5.5826 2.4077 6.9689 6.5742 6.5742 6.5711 1.3942 7.2779 3.8276 3.8670 5.8993 6.0113 2.1498 5.0071 5.9288 3.3905 7.7691 7.5244 1.0828 7.1288 7.4981 2.1516 8.2782
C17 3.7979 3.9898 4.9038 4.4574 2.4245 5.8263 4.4451 2.7843 5.3481 5.6410 1.3908 6.9689 5.5826 2.4077 6.5742 6.5742 7.2779 6.5711 1.3942 5.8993 3.8276 3.8670 5.0071 6.0113 2.1498 7.7691 5.9288 3.3905 7.1288 7.5244 1.0828 8.2782 7.4981 2.1516
C18 4.3143 4.7573 2.8025 5.1122 5.0316 2.4158 5.8344 4.8191 2.4107 5.5250 6.3534 1.3920 6.8326 5.9856 1.3942 6.5711 7.2779 7.1343 7.1344 3.3952 5.9185 3.9665 3.3945 5.3412 6.7986 2.1487 7.5463 6.1849 2.1517 7.1193 8.2930 1.0825 8.0576 8.0540
C19 4.3143 4.7573 5.0316 2.8025 5.1122 4.8191 2.4158 5.8344 6.3534 2.4107 5.5250 5.9856 1.3920 6.8326 7.2779 1.3942 6.5711 7.1343 7.1343 3.9665 3.3952 5.9185 6.7986 3.3945 5.3412 6.1849 2.1487 7.5463 8.2930 2.1517 7.1193 8.0540 1.0825 8.0576
C20 4.3143 4.7573 5.1122 5.0316 2.8025 5.8344 4.8191 2.4158 5.5250 6.3534 2.4107 6.8326 5.9856 1.3920 6.5711 7.2779 1.3942 7.1344 7.1343 5.9185 3.9665 3.3952 5.3412 6.7986 3.3945 7.5463 6.1849 2.1487 7.1193 8.2930 2.1517 8.0576 8.0540 1.0825
H21 2.7584 3.6712 2.1493 2.5378 3.6045 1.0833 2.7576 3.6472 3.3890 3.1301 4.8692 2.1492 3.5259 4.9378 3.8670 3.8276 5.8993 3.3952 3.9665 5.9185 3.0425 3.0425 4.2825 3.6108 5.2587 2.4695 4.1844 5.3587 4.9498 4.6313 6.8746 4.2887 4.8665 6.9155
H22 2.7584 3.6712 3.6045 2.1493 2.5378 3.6472 1.0832 2.7576 4.8692 3.3890 3.1301 4.9378 2.1492 3.5259 5.8993 3.8670 3.8276 5.9185 3.3952 3.9665 3.0425 3.0425 5.2587 4.2825 3.6108 5.3587 2.4695 4.1844 6.8746 4.9498 4.6313 6.9155 4.2887 4.8665
H23 2.7584 3.6712 2.5378 3.6045 2.1493 2.7576 3.6472 1.0833 3.1301 4.8692 3.3890 3.5259 4.9378 2.1492 3.8276 5.8993 3.8670 3.9665 5.9185 3.3952 3.0425 3.0425 3.6108 5.2587 4.2825 4.1844 5.3587 2.4695 4.6313 6.8746 4.9498 4.8665 6.9155 4.2887
H24 2.6862 2.4323 2.1464 4.0970 3.1870 3.3864 5.1899 3.6766 1.0848 4.6309 4.0177 3.8612 6.4528 4.7389 2.1498 6.0113 5.0071 3.3945 6.7986 5.3412 4.2825 5.2587 3.6108 4.2123 4.2123 4.9440 7.3225 5.4021 2.4738 6.6184 5.8171 4.2898 7.8641 6.2979
H25 2.6862 2.4323 3.1870 2.1464 4.0970 3.6766 3.3864 5.1899 4.0177 1.0848 4.6309 4.7389 3.8612 6.4528 5.0071 2.1498 6.0113 5.3412 3.3945 6.7986 3.6108 4.2825 5.2587 4.2123 4.2123 5.4021 4.9440 7.3225 5.8171 2.4738 6.6184 6.2979 4.2898 7.8641
H26 2.6862 2.4323 4.0970 3.1870 2.1464 5.1899 3.6766 3.3864 4.6309 4.0177 1.0848 6.4528 4.7389 3.8612 6.0113 5.0071 2.1498 6.7986 5.3412 3.3945 5.2587 3.6108 4.2825 4.2123 4.2123 7.3225 5.4021 4.9440 6.6184 5.8171 2.4738 7.8641 6.2979 4.2898
H27 4.6908 5.4299 3.3985 4.8920 5.4593 2.1471 5.2174 5.1438 3.8592 5.2547 6.8415 1.0829 5.8933 6.3248 3.3905 5.9288 7.7691 2.1487 6.1849 7.5463 2.4695 5.3587 4.1844 4.9440 5.4021 7.3225 6.4380 6.4380 4.2878 6.4944 8.8141 2.4774 6.9491 8.4644
H28 4.6908 5.4299 5.4593 3.3985 4.8920 5.1438 2.1471 5.2174 6.8415 3.8592 5.2547 6.3248 1.0829 5.8933 7.7691 3.3905 5.9288 7.5463 2.1487 6.1849 4.1844 2.4695 5.3587 7.3225 4.9440 5.4021 6.4380 6.4380 8.8141 4.2878 6.4944 8.4644 2.4774 6.9491
H29 4.6908 5.4299 4.8920 5.4593 3.3985 5.2174 5.1438 2.1471 5.2547 6.8415 3.8592 5.8933 6.3248 1.0829 5.9288 7.7691 3.3905 6.1849 7.5463 2.1487 5.3587 4.1844 2.4695 5.4021 7.3225 4.9440 6.4380 6.4380 6.4944 8.8141 4.2878 6.9491 8.4644 2.4774
H30 4.6548 4.6845 3.4027 5.8588 5.2047 3.8669 6.8302 5.1809 2.1466 6.2650 6.2746 3.3908 8.0018 6.1890 1.0828 7.5244 7.1288 2.1517 8.2930 7.1193 4.9498 6.8746 4.6313 2.4738 5.8171 6.6184 4.2878 8.8141 6.4944 8.0292 8.0292 2.4808 9.2993 7.9855
H31 4.6548 4.6845 5.2047 3.4027 5.8588 5.1809 3.8669 6.8302 6.2746 2.1466 6.2650 6.1890 3.3908 8.0018 7.1288 1.0828 7.5244 7.1193 2.1517 8.2930 4.6313 4.9498 6.8746 6.6184 2.4738 5.8171 6.4944 4.2878 8.8141 8.0292 8.0292 7.9855 2.4808 9.2993
H32 4.6548 4.6845 5.8588 5.2047 3.4027 6.8302 5.1809 3.8669 6.2650 6.2746 2.1466 8.0018 6.1890 3.3908 7.5244 7.1288 1.0828 8.2930 7.1193 2.1517 6.8746 4.6313 4.9498 5.8171 6.6184 2.4738 8.8141 6.4944 4.2878 8.0292 8.0292 9.2993 7.9855 2.4808
H33 5.3967 5.8152 3.8846 6.1618 6.0798 3.3969 6.8444 5.7732 3.3923 6.5134 7.4012 2.1500 7.7866 6.8617 2.1516 7.4981 8.2782 1.0825 8.0540 8.0576 4.2887 6.9155 4.8665 4.2898 6.2979 7.8641 2.4774 8.4644 6.9491 2.4808 7.9855 9.2993 8.9321 8.9321
H34 5.3967 5.8152 6.0798 3.8846 6.1618 5.7732 3.3969 6.8444 7.4012 3.3923 6.5134 6.8617 2.1500 7.7866 8.2782 2.1516 7.4981 8.0576 1.0825 8.0540 4.8665 4.2887 6.9155 7.8641 4.2898 6.2979 6.9491 2.4774 8.4644 9.2993 2.4808 7.9855 8.9321 8.9321
H35 5.3967 5.8152 6.1618 6.0798 3.8846 6.8444 5.7732 3.3969 6.5134 7.4012 3.3923 7.7866 6.8617 2.1500 7.4981 8.2782 2.1516 8.0540 8.0576 1.0825 6.9155 4.8665 4.2887 6.2979 7.8641 4.2898 8.4644 6.9491 2.4774 7.9855 9.2993 2.4808 8.9321 8.9321
Maximum atom distance is 9.2993Å between atoms H30 and H34.
picture of Triphenylmethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C6 122.038 C1 C3 C9 118.947
C1 C4 C7 122.038 C1 C4 C10 118.947
C1 C5 C8 122.038 C1 C5 C11 118.947
C3 C1 C4 111.825 C3 C1 C5 111.825
C3 C6 C12 120.381 C3 C9 C15 120.777
C4 C1 C5 111.825 C4 C7 C13 120.381
C4 C10 C16 120.777 C5 C8 C14 120.381
C5 C11 C17 120.777 C6 C3 C9 118.863
C6 C12 C18 120.253 C7 C4 C10 118.863
C7 C13 C19 120.253 C8 C5 C11 118.863
C8 C14 C20 120.253 C9 C15 C18 119.903
C10 C16 C19 119.903 C11 C17 C20 119.903
C12 C18 C15 119.575 C13 C19 C16 119.575
C14 C20 C17 119.575
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.001 H2 C1 C4 107.001
H2 C1 C5 107.001 C3 C6 H21 119.681
C3 C9 H24 119.127 C4 C7 H22 119.681
C4 C10 H25 119.127 C5 C8 H23 119.681
C5 C11 H26 119.127 C6 C12 H27 119.664
C7 C13 H28 119.664 C8 C14 H29 119.664
C9 C15 H30 119.892 C10 C16 H31 119.892
C11 C17 H32 119.892 C12 C5 H21 26.790
C12 C18 H33 120.142 C13 C7 H22 119.829
C13 C19 H34 120.142 C14 C8 H23 119.829
C14 C20 H35 120.142 C15 C9 H24 120.038
C15 C18 H33 120.106 C16 C10 H25 120.038
C16 C19 H34 120.106 C17 C11 H26 120.038
C17 C20 H35 120.106 C18 C12 H27 119.979
C18 C15 H30 120.089 C19 C13 H28 119.979
C19 C16 H31 120.089 C20 C14 H29 119.979
C20 C17 H32 120.089

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