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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

mPW1PW91/6-311G*


Point group is C3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7455   -0.0000 -0.0000 0.7455
H2 0.0000 0.0000 1.8421   -0.0000 -0.0000 1.8421
C3 0.0000 1.4632 0.3284   -1.4591 0.1100 0.3284
C4 1.2672 -0.7316 0.3284   0.8248 1.2086 0.3284
C5 -1.2672 -0.7316 0.3284   0.6343 -1.3186 0.3284
C6 0.7237 1.9356 -0.7637   -1.8757 0.8672 -0.7637
C7 1.3144 -1.5945 -0.7637   1.6889 1.1908 -0.7637
C8 -2.0381 -0.3411 -0.7637   0.1868 -2.0580 -0.7637
C9 -0.7788 2.3684 1.0520   -2.4202 -0.5985 1.0520
C10 2.4405 -0.5097 1.0520   0.6918 2.3953 1.0520
C11 -1.6617 -1.8587 1.0520   1.7285 -1.7967 1.0520
C12 0.6654 3.2777 -1.1267   -3.2183 0.9100 -1.1267
C13 2.5058 -2.2151 -1.1267   2.3973 2.3321 -1.1267
C14 -3.1712 -1.0625 -1.1267   0.8210 -3.2422 -1.1267
C15 -0.8365 3.7074 0.6949   -3.7598 -0.5553 0.6949
C16 3.6289 -1.1293 0.6949   1.3990 3.5337 0.6949
C17 -2.7924 -2.5781 0.6949   2.3608 -2.9784 0.6949
C18 -0.1132 4.1676 -0.4001   -4.1643 0.2005 -0.4001
C19 3.6659 -1.9857 -0.4001   2.2558 3.5061 -0.4001
C20 -3.5526 -2.1819 -0.4001   1.9085 -3.7066 -0.4001
H21 1.3461 1.2522 -1.3303   -1.1474 1.4364 -1.3303
H22 0.4114 -1.7918 -1.3303   1.8177 0.2755 -1.3303
H23 -1.7575 0.5396 -1.3303   -0.6703 -1.7119 -1.3303
H24 -1.3517 2.0139 1.9037   -2.1099 -1.1964 1.9037
H25 2.4200 0.1636 1.9037   0.0188 2.4254 1.9037
H26 -1.0683 -2.1776 1.9037   2.0911 -1.2290 1.9037
H27 1.2377 3.6270 -1.9794   -3.5236 1.5070 -1.9794
H28 2.5222 -2.8854 -1.9794   3.0669 2.2980 -1.9794
H29 -3.7599 -0.7416 -1.9794   0.4567 -3.8050 -1.9794
H30 -1.4445 4.3943 1.2736   -4.4905 -1.1099 1.2736
H31 4.5279 -0.9462 1.2736   1.2840 4.4439 1.2736
H32 -3.0834 -3.4481 1.2736   3.2065 -3.3339 1.2736
H33 -0.1537 5.2143 -0.6809   -5.2111 0.2388 -0.6809
H34 4.5926 -2.4740 -0.6809   2.8124 4.3935 -0.6809
H35 -4.4388 -2.7403 -0.6809   2.3987 -4.6323 -0.6809
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 1.0966 1.5215 1.5215 1.5215 2.5589 2.5589 2.5589 2.5119 2.5119 2.5119 3.8329 3.8329 3.8329 3.8009 3.8009 3.8009 4.3237 4.3237 4.3237 2.7729 2.7729 2.7729 2.6878 2.6878 2.6878 4.7023 4.7023 4.7023 4.6557 4.6557 4.6557 5.4080 5.4080 5.4080
H2 1.0966 2.1053 2.1053 2.1053 3.3258 3.3258 3.3258 2.6154 2.6154 2.6154 4.4721 4.4721 4.4721 3.9699 3.9699 3.9699 4.7339 4.7339 4.7339 3.6666 3.6666 3.6666 2.4263 2.4263 2.4263 5.4121 5.4121 5.4121 4.6605 4.6605 4.6605 5.7946 5.7946 5.7946
C3 1.5215 2.1053 2.5344 2.5344 1.3927 3.5029 2.9330 1.3962 3.2206 3.7842 2.4192 4.6826 4.3074 2.4228 4.4749 4.9259 2.8031 5.0857 5.1419 2.1466 3.6764 2.5871 2.1475 3.1665 4.1083 3.3970 5.5315 4.9319 3.4017 5.2154 5.8756 3.8875 6.1329 6.1961
C4 1.5215 2.1053 2.5344 2.5344 2.9330 1.3927 3.5029 3.7842 1.3962 3.2206 4.3074 2.4192 4.6826 4.9259 2.4228 4.4749 5.1419 2.8031 5.0857 2.5871 2.1466 3.6764 4.1083 2.1475 3.1665 4.9319 3.3970 5.5315 5.8756 3.4017 5.2154 6.1961 3.8875 6.1329
C5 1.5215 2.1053 2.5344 2.5344 3.5029 2.9330 1.3927 3.2206 3.7842 1.3962 4.6826 4.3074 2.4192 4.4749 4.9259 2.4228 5.0857 5.1419 2.8030 3.6764 2.5871 2.1466 3.1665 4.1083 2.1475 5.5315 4.9319 3.3970 5.2154 5.8756 3.4017 6.1329 6.1961 3.8875
C6 2.5589 3.3258 1.3927 2.9330 3.5029 3.5792 3.5792 2.3962 3.4963 4.8356 1.3915 4.5317 4.9286 2.7750 4.4678 5.9046 2.4113 4.9158 5.9475 1.0841 3.7832 2.9027 3.3806 3.6239 5.2196 2.1454 5.2872 5.3617 3.8597 5.1892 6.9014 3.3951 5.8668 6.9658
C7 2.5589 3.3258 3.5029 1.3927 2.9330 3.5792 3.5792 4.8356 2.3962 3.4963 4.9286 1.3915 4.5317 5.9046 2.7751 4.4678 5.9475 2.4113 4.9158 2.9027 1.0841 3.7832 5.2196 3.3806 3.6239 5.3617 2.1454 5.2872 6.9014 3.8597 5.1892 6.9658 3.3951 5.8668
C8 2.5589 3.3258 2.9330 3.5029 1.3927 3.5792 3.5792 3.4963 4.8356 2.3962 4.5317 4.9286 1.3915 4.4678 5.9046 2.7751 4.9158 5.9475 2.4113 3.7832 2.9027 1.0841 3.6239 5.2196 3.3806 5.2872 5.3617 2.1454 5.1892 6.9014 3.8597 5.8668 6.9658 3.3951
C9 2.5119 2.6154 1.3962 3.7842 3.2206 2.3962 4.8356 3.4963 4.3183 4.3183 2.7676 6.0452 4.7161 1.3870 5.6382 5.3525 2.4060 6.3892 5.5233 3.3818 4.9396 3.1587 1.0859 3.9773 4.6341 3.8522 6.9056 5.2676 2.1440 6.2607 6.2603 3.3901 7.4366 6.5189
C10 2.5119 2.6154 3.2206 1.3962 3.7842 3.4963 2.3962 4.8356 4.3183 4.3183 4.7161 2.7676 6.0452 5.3525 1.3870 5.6382 5.5233 2.4060 6.3892 3.1587 3.3818 4.9396 4.6341 1.0859 3.9773 5.2676 3.8522 6.9056 6.2603 2.1440 6.2607 6.5189 3.3901 7.4366
C11 2.5119 2.6154 3.7842 3.2206 1.3962 4.8356 3.4963 2.3962 4.3183 4.3183 6.0452 4.7161 2.7676 5.6382 5.3525 1.3870 6.3892 5.5233 2.4060 4.9396 3.1587 3.3818 3.9773 4.6341 1.0859 6.9056 5.2676 3.8522 6.2607 6.2603 2.1440 7.4366 6.5189 3.3901
C12 3.8329 4.4721 2.4192 4.3074 4.6826 1.3915 4.9286 4.5317 2.7676 4.7161 6.0452 5.7929 5.7929 2.3997 5.6144 7.0402 1.3879 6.1019 6.9373 2.1464 5.0799 3.6618 3.8535 4.6860 6.4768 1.0847 6.4929 6.0386 3.3853 6.2065 8.0654 2.1495 6.9787 7.9037
C13 3.8329 4.4721 4.6826 2.4192 4.3074 4.5317 1.3915 4.9286 6.0452 2.7676 4.7161 5.7929 5.7929 7.0402 2.3997 5.6144 6.9373 1.3879 6.1019 3.6618 2.1464 5.0799 6.4768 3.8535 4.6860 6.0386 1.0847 6.4929 8.0654 3.3853 6.2065 7.9037 2.1495 6.9787
C14 3.8329 4.4721 4.3074 4.6826 2.4192 4.9286 4.5317 1.3915 4.7161 6.0452 2.7676 5.7929 5.7929 5.6144 7.0402 2.3997 6.1019 6.9373 1.3879 5.0799 3.6618 2.1464 4.6860 6.4768 3.8535 6.4929 6.0386 1.0847 6.2065 8.0654 3.3853 6.9787 7.9037 2.1495
C15 3.8009 3.9699 2.4228 4.9259 4.4749 2.7750 5.9046 4.4678 1.3870 5.3525 5.6382 2.3997 7.0402 5.6144 6.5828 6.5828 1.3907 7.3404 6.5772 3.8591 5.9916 3.8709 2.1434 4.9622 6.0123 3.3854 7.8674 5.9575 1.0847 7.1251 7.5223 2.1517 8.3413 7.5128
C16 3.8009 3.9699 4.4749 2.4228 4.9259 4.4678 2.7751 5.9046 5.6382 1.3870 5.3525 5.6144 2.3997 7.0402 6.5828 6.5828 6.5772 1.3907 7.3404 3.8709 3.8591 5.9916 6.0123 2.1434 4.9622 5.9575 3.3854 7.8674 7.5223 1.0847 7.1251 7.5128 2.1517 8.3413
C17 3.8009 3.9699 4.9259 4.4749 2.4228 5.9046 4.4678 2.7751 5.3525 5.6382 1.3870 7.0402 5.6144 2.3997 6.5828 6.5828 7.3404 6.5772 1.3907 5.9916 3.8709 3.8591 4.9622 6.0123 2.1434 7.8674 5.9575 3.3854 7.1251 7.5223 1.0847 8.3413 7.5128 2.1517
C18 4.3237 4.7339 2.8031 5.1419 5.0857 2.4113 5.9475 4.9158 2.4060 5.5233 6.3892 1.3879 6.9373 6.1019 1.3907 6.5772 7.3404 7.2211 7.2211 3.3903 6.0544 4.0903 3.3882 5.2684 6.8177 2.1474 7.6931 6.3160 2.1506 7.1058 8.3440 1.0844 8.1446 8.1552
C19 4.3237 4.7339 5.0857 2.8031 5.1419 4.9158 2.4113 5.9475 6.3892 2.4060 5.5233 6.1019 1.3879 6.9373 7.3404 1.3907 6.5772 7.2211 7.2211 4.0903 3.3903 6.0544 6.8177 3.3882 5.2684 6.3160 2.1474 7.6931 8.3440 2.1506 7.1058 8.1552 1.0844 8.1446
C20 4.3237 4.7339 5.1419 5.0857 2.8030 5.9475 4.9158 2.4113 5.5233 6.3892 2.4060 6.9373 6.1019 1.3879 6.5772 7.3404 1.3907 7.2211 7.2211 6.0544 4.0903 3.3903 5.2684 6.8177 3.3882 7.6931 6.3160 2.1474 7.1058 8.3440 2.1506 8.1446 8.1552 1.0844
H21 2.7729 3.6666 2.1466 2.5871 3.6764 1.0841 2.9027 3.7832 3.3818 3.1587 4.9396 2.1464 3.6618 5.0799 3.8591 3.8709 5.9916 3.3903 4.0903 6.0544 3.1843 3.1843 4.2798 3.5772 5.2963 2.4643 4.3502 5.5197 4.9437 4.6623 6.9637 4.2859 4.9846 7.0588
H22 2.7729 3.6666 3.6764 2.1466 2.5871 3.7832 1.0841 2.9027 4.9396 3.3818 3.1587 5.0799 2.1464 3.6618 5.9916 3.8591 3.8709 6.0544 3.3903 4.0903 3.1843 3.1843 5.2963 4.2798 3.5772 5.5197 2.4643 4.3502 6.9637 4.9437 4.6623 7.0588 4.2859 4.9846
H23 2.7729 3.6666 2.5871 3.6764 2.1466 2.9027 3.7832 1.0841 3.1587 4.9396 3.3818 3.6618 5.0799 2.1464 3.8709 5.9916 3.8591 4.0903 6.0544 3.3903 3.1843 3.1843 3.5772 5.2963 4.2798 4.3502 5.5197 2.4643 4.6623 6.9637 4.9437 4.9846 7.0588 4.2859
H24 2.6878 2.4263 2.1475 4.1083 3.1665 3.3806 5.2196 3.6239 1.0859 4.6341 3.9773 3.8535 6.4768 4.6860 2.1434 6.0123 4.9622 3.3882 6.8177 5.2684 4.2798 5.2963 3.5772 4.2011 4.2011 4.9381 7.3545 5.3358 2.4641 6.6128 5.7645 4.2845 7.8839 6.2300
H25 2.6878 2.4263 3.1665 2.1475 4.1083 3.6239 3.3806 5.2196 3.9773 1.0859 4.6341 4.6860 3.8535 6.4768 4.9622 2.1434 6.0123 5.2684 3.3882 6.8177 3.5772 4.2798 5.2963 4.2011 4.2011 5.3358 4.9381 7.3545 5.7645 2.4641 6.6128 6.2300 4.2845 7.8839
H26 2.6878 2.4263 4.1083 3.1665 2.1475 5.2196 3.6239 3.3806 4.6341 3.9773 1.0859 6.4768 4.6860 3.8535 6.0123 4.9622 2.1434 6.8177 5.2684 3.3882 5.2963 3.5772 4.2798 4.2011 4.2011 7.3545 5.3358 4.9381 6.6128 5.7645 2.4641 7.8839 6.2300 4.2845
H27 4.7023 5.4121 3.3970 4.9319 5.5315 2.1454 5.3617 5.2872 3.8522 5.2676 6.9056 1.0847 6.0386 6.4929 3.3854 5.9575 7.8674 2.1474 6.3160 7.6931 2.4643 5.5197 4.3502 4.9381 5.3358 7.3545 6.6378 6.6378 4.2855 6.5054 8.9057 2.4783 7.0826 8.6285
H28 4.7023 5.4121 5.5315 3.3970 4.9319 5.2872 2.1454 5.3617 6.9056 3.8522 5.2676 6.4929 1.0847 6.0386 7.8674 3.3854 5.9575 7.6931 2.1474 6.3160 4.3502 2.4643 5.5197 7.3545 4.9381 5.3358 6.6378 6.6378 8.9057 4.2855 6.5054 8.6285 2.4783 7.0826
H29 4.7023 5.4121 4.9319 5.5315 3.3970 5.3617 5.2872 2.1454 5.2676 6.9056 3.8522 6.0386 6.4929 1.0847 5.9575 7.8674 3.3854 6.3160 7.6931 2.1474 5.5197 4.3502 2.4643 5.3358 7.3545 4.9381 6.6378 6.6378 6.5054 8.9057 4.2855 7.0826 8.6285 2.4783
H30 4.6557 4.6605 3.4017 5.8756 5.2154 3.8597 6.9014 5.1892 2.1440 6.2603 6.2607 3.3853 8.0654 6.2065 1.0847 7.5223 7.1251 2.1506 8.3440 7.1058 4.9437 6.9637 4.6623 2.4641 5.7645 6.6128 4.2855 8.9057 6.5054 8.0119 8.0119 2.4816 9.3510 7.9805
H31 4.6557 4.6605 5.2154 3.4017 5.8756 5.1892 3.8597 6.9014 6.2607 2.1440 6.2603 6.2065 3.3853 8.0654 7.1251 1.0847 7.5223 7.1058 2.1506 8.3440 4.6623 4.9437 6.9637 6.6128 2.4641 5.7645 6.5054 4.2855 8.9057 8.0119 8.0119 7.9805 2.4816 9.3510
H32 4.6557 4.6605 5.8756 5.2154 3.4017 6.9014 5.1892 3.8597 6.2603 6.2607 2.1440 8.0654 6.2065 3.3853 7.5223 7.1251 1.0847 8.3440 7.1058 2.1506 6.9637 4.6623 4.9437 5.7645 6.6128 2.4641 8.9057 6.5054 4.2855 8.0119 8.0119 9.3510 7.9805 2.4816
H33 5.4080 5.7946 3.8875 6.1961 6.1329 3.3951 6.9658 5.8668 3.3901 6.5189 7.4366 2.1495 7.9037 6.9787 2.1517 7.5128 8.3413 1.0844 8.1552 8.1446 4.2859 7.0588 4.9846 4.2845 6.2300 7.8839 2.4783 8.6285 7.0826 2.4816 7.9805 9.3510 9.0353 9.0353
H34 5.4080 5.7946 6.1329 3.8875 6.1961 5.8668 3.3951 6.9658 7.4366 3.3901 6.5189 6.9787 2.1495 7.9037 8.3413 2.1517 7.5128 8.1446 1.0844 8.1552 4.9846 4.2859 7.0588 7.8839 4.2845 6.2300 7.0826 2.4783 8.6285 9.3510 2.4816 7.9805 9.0353 9.0353
H35 5.4080 5.7946 6.1961 6.1329 3.8875 6.9658 5.8668 3.3951 6.5189 7.4366 3.3901 7.9037 6.9787 2.1495 7.5128 8.3413 2.1517 8.1552 8.1446 1.0844 7.0588 4.9846 4.2859 6.2300 7.8839 4.2845 8.6285 7.0826 2.4783 7.9805 9.3510 2.4816 9.0353 9.0353
Maximum atom distance is 9.3510Å 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 122.761 C1 C3 C9 118.776
C1 C4 C7 122.761 C1 C4 C10 118.776
C1 C5 C8 122.761 C1 C5 C11 118.776
C3 C1 C4 112.786 C3 C1 C5 112.786
C3 C6 C12 120.658 C3 C9 C15 121.037
C4 C1 C5 112.786 C4 C7 C13 120.658
C4 C10 C16 121.037 C5 C8 C14 120.658
C5 C11 C17 121.037 C6 C3 C9 118.450
C6 C12 C18 120.355 C7 C4 C10 118.450
C7 C13 C19 120.355 C8 C5 C11 118.450
C8 C14 C20 120.355 C9 C15 C18 120.040
C10 C16 C19 120.040 C11 C17 C20 120.040
C12 C18 C15 119.459 C13 C19 C16 119.459
C14 C20 C17 119.459
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 105.910 H2 C1 C4 105.910
H2 C1 C5 105.910 C3 C6 H21 119.623
C3 C9 H24 119.284 C4 C7 H22 119.623
C4 C10 H25 119.284 C5 C8 H23 119.623
C5 C11 H26 119.284 C6 C12 H27 119.574
C7 C13 H28 119.574 C8 C14 H29 119.574
C9 C15 H30 119.826 C10 C16 H31 119.826
C11 C17 H32 119.826 C12 C5 H21 26.415
C12 C18 H33 120.287 C13 C7 H22 119.716
C13 C19 H34 120.287 C14 C8 H23 119.716
C14 C20 H35 120.287 C15 C9 H24 119.678
C15 C18 H33 120.254 C16 C10 H25 119.677
C16 C19 H34 120.254 C17 C11 H26 119.677
C17 C20 H35 120.254 C18 C12 H27 120.070
C18 C15 H30 120.134 C19 C13 H28 120.069
C19 C16 H31 120.134 C20 C14 H29 120.069
C20 C17 H32 120.134

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