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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

CISD/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 0.7483   0.0000 -0.0000 0.7483
H2 0.0000 0.0000 1.8352   0.0000 -0.0000 1.8352
C3 0.0000 1.4614 0.3288   -1.1261 -0.9314 0.3288
C4 1.2656 -0.7307 0.3288   -0.2436 1.4409 0.3288
C5 -1.2656 -0.7307 0.3288   1.3697 -0.5095 0.3288
C6 0.7133 1.9290 -0.7639   -1.9411 -0.6798 -0.7639
C7 1.3139 -1.5823 -0.7639   0.3818 2.0209 -0.7639
C8 -2.0272 -0.3468 -0.7639   1.5593 -1.3411 -0.7639
C9 -0.7692 2.3652 1.0533   -1.3323 -2.1001 1.0533
C10 2.4329 -0.5165 1.0533   -1.1526 2.2039 1.0533
C11 -1.6637 -1.8487 1.0533   2.4849 -0.1037 1.0533
C12 0.6537 3.2658 -1.1280   -2.9332 -1.5777 -1.1280
C13 2.5014 -2.1991 -1.1280   0.1003 3.3291 -1.1280
C14 -3.1551 -1.0667 -1.1280   2.8329 -1.7514 -1.1280
C15 -0.8278 3.6983 0.6959   -2.3222 -2.9950 0.6959
C16 3.6167 -1.1323 0.6959   -1.4326 3.5086 0.6959
C17 -2.7889 -2.5661 0.6959   3.7549 -0.5136 0.6959
C18 -0.1151 4.1547 -0.4014   -3.1281 -2.7367 -0.4014
C19 3.6556 -1.9776 -0.4014   -0.8060 4.0774 -0.4014
C20 -3.5405 -2.1770 -0.4014   3.9341 -1.3407 -0.4014
H21 1.3261 1.2537 -1.3329   -1.8113 0.2228 -1.3329
H22 0.4227 -1.7753 -1.3329   1.0986 1.4572 -1.3329
H23 -1.7488 0.5216 -1.3329   0.7127 -1.6801 -1.3329
H24 -1.3324 2.0173 1.9033   -0.7053 -2.3125 1.9033
H25 2.4133 0.1453 1.9033   -1.6500 1.7670 1.9033
H26 -1.0808 -2.1626 1.9033   2.3553 0.5455 1.9033
H27 1.2157 3.6093 -1.9793   -3.5561 -1.3636 -1.9793
H28 2.5179 -2.8575 -1.9793   0.5971 3.7615 -1.9793
H29 -3.7336 -0.7518 -1.9793   2.9589 -2.3979 -1.9793
H30 -1.4269 4.3811 1.2734   -2.4665 -3.8918 1.2734
H31 4.5075 -0.9548 1.2734   -2.1371 4.0820 1.2734
H32 -3.0807 -3.4262 1.2734   4.6036 -0.1902 1.2734
H33 -0.1569 5.1926 -0.6820   -3.9013 -3.4304 -0.6820
H34 4.5754 -2.4604 -0.6820   -1.0202 5.0939 -0.6820
H35 -4.4185 -2.7322 -0.6820   4.9215 -1.6634 -0.6820
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 1.0869 1.5204 1.5204 1.5204 2.5528 2.5528 2.5528 2.5057 2.5057 2.5057 3.8227 3.8227 3.8227 3.7902 3.7902 3.7902 4.3123 4.3123 4.3123 2.7680 2.7680 2.7680 2.6794 2.6794 2.6794 4.6845 4.6845 4.6845 4.6374 4.6374 4.6374 5.3883 5.3883 5.3883
H2 1.0869 2.0988 2.0988 2.0988 3.3144 3.3144 3.3144 2.6071 2.6071 2.6071 4.4579 4.4579 4.4579 3.9574 3.9574 3.9574 4.7198 4.7198 4.7198 3.6561 3.6561 3.6561 2.4186 2.4186 2.4186 5.3903 5.3903 5.3903 4.6417 4.6417 4.6417 5.7727 5.7727 5.7727
C3 1.5204 2.0988 2.5312 2.5312 1.3862 3.4906 2.9280 1.3905 3.2180 3.7749 2.4094 4.6667 4.2975 2.4133 4.4657 4.9126 2.7929 5.0718 5.1290 2.1361 3.6628 2.5890 2.1363 3.1678 4.0964 3.3792 5.5063 4.9158 3.3842 5.2008 5.8542 3.8689 6.1104 6.1750
C4 1.5204 2.0988 2.5312 2.5312 2.9280 1.3862 3.4906 3.7749 1.3905 3.2180 4.2975 2.4094 4.6667 4.9126 2.4133 4.4657 5.1290 2.7929 5.0718 2.5890 2.1361 3.6628 4.0964 2.1363 3.1678 4.9158 3.3792 5.5063 5.8542 3.3842 5.2008 6.1750 3.8689 6.1104
C5 1.5204 2.0988 2.5312 2.5312 3.4906 2.9280 1.3862 3.2180 3.7748 1.3905 4.6667 4.2975 2.4094 4.4657 4.9126 2.4133 5.0718 5.1290 2.7929 3.6628 2.5890 2.1361 3.1678 4.0964 2.1363 5.5063 4.9158 3.3792 5.2008 5.8542 3.3842 6.1104 6.1750 3.8689
C6 2.5528 3.3144 1.3862 2.9280 3.4906 3.5623 3.5623 2.3854 3.4985 4.8191 1.3867 4.5134 4.9063 2.7634 4.4646 5.8824 2.4023 4.9041 5.9233 1.0749 3.7591 2.8925 3.3626 3.6312 5.2033 2.1338 5.2578 5.3328 3.8397 5.1830 6.8719 3.3786 5.8472 6.9332
C7 2.5528 3.3144 3.4906 1.3862 2.9280 3.5623 3.5623 4.8191 2.3854 3.4985 4.9063 1.3867 4.5134 5.8824 2.7634 4.4646 5.9233 2.4023 4.9041 2.8925 1.0749 3.7591 5.2033 3.3626 3.6312 5.3328 2.1338 5.2578 6.8719 3.8397 5.1830 6.9332 3.3786 5.8472
C8 2.5528 3.3144 2.9280 3.4906 1.3862 3.5623 3.5623 3.4985 4.8191 2.3854 4.5134 4.9063 1.3867 4.4646 5.8824 2.7634 4.9041 5.9233 2.4023 3.7591 2.8925 1.0749 3.6312 5.2033 3.3626 5.2578 5.3328 2.1338 5.1830 6.8719 3.8397 5.8472 6.9332 3.3786
C9 2.5057 2.6071 1.3905 3.7749 3.2180 2.3854 4.8191 3.4985 4.3078 4.3078 2.7557 6.0238 4.7147 1.3815 5.6210 5.3408 2.3971 6.3683 5.5162 3.3644 4.9253 3.1705 1.0774 3.9722 4.6174 3.8320 6.8759 5.2631 2.1319 6.2382 6.2395 3.3735 7.4069 6.5048
C10 2.5057 2.6071 3.2180 1.3905 3.7748 3.4985 2.3854 4.8191 4.3078 4.3078 4.7147 2.7557 6.0238 5.3408 1.3815 5.6210 5.5162 2.3971 6.3683 3.1705 3.3644 4.9253 4.6174 1.0774 3.9722 5.2631 3.8320 6.8759 6.2395 2.1319 6.2382 6.5048 3.3735 7.4069
C11 2.5057 2.6071 3.7749 3.2180 1.3905 4.8191 3.4985 2.3854 4.3078 4.3078 6.0238 4.7147 2.7557 5.6210 5.3408 1.3815 6.3683 5.5162 2.3971 4.9253 3.1705 3.3644 3.9722 4.6174 1.0774 6.8759 5.2631 3.8320 6.2382 6.2395 2.1319 7.4069 6.5048 3.3735
C12 3.8227 4.4579 2.4094 4.2975 4.6667 1.3867 4.9063 4.5134 2.7557 4.7147 6.0238 5.7687 5.7687 2.3893 5.6079 7.0135 1.3818 6.0854 6.9097 2.1313 5.0506 3.6531 3.8330 4.6928 6.4548 1.0763 6.4571 6.0095 3.3674 6.1993 8.0309 2.1375 6.9547 7.8678
C13 3.8227 4.4579 4.6667 2.4094 4.2975 4.5134 1.3867 4.9063 6.0238 2.7557 4.7147 5.7687 5.7687 7.0135 2.3893 5.6079 6.9097 1.3818 6.0854 3.6531 2.1313 5.0506 6.4548 3.8330 4.6928 6.0095 1.0763 6.4571 8.0309 3.3674 6.1993 7.8678 2.1375 6.9547
C14 3.8227 4.4579 4.2975 4.6667 2.4094 4.9063 4.5134 1.3867 4.7147 6.0238 2.7557 5.7687 5.7687 5.6079 7.0135 2.3893 6.0854 6.9097 1.3818 5.0506 3.6531 2.1313 4.6928 6.4548 3.8330 6.4571 6.0095 1.0763 6.1993 8.0309 3.3674 6.9547 7.8678 2.1375
C15 3.7902 3.9574 2.4133 4.9126 4.4657 2.7634 5.8824 4.4646 1.3815 5.3408 5.6210 2.3893 7.0135 5.6079 6.5642 6.5642 1.3857 7.3158 6.5637 3.8382 5.9700 3.8802 2.1303 4.9585 5.9893 3.3676 7.8313 5.9501 1.0763 7.1029 7.4945 2.1405 8.3081 7.4929
C16 3.7902 3.9574 4.4657 2.4133 4.9126 4.4646 2.7634 5.8824 5.6210 1.3815 5.3408 5.6079 2.3893 7.0135 6.5642 6.5642 6.5637 1.3857 7.3158 3.8802 3.8382 5.9700 5.9893 2.1303 4.9585 5.9501 3.3676 7.8313 7.4945 1.0763 7.1029 7.4929 2.1405 8.3081
C17 3.7902 3.9574 4.9126 4.4657 2.4133 5.8824 4.4646 2.7634 5.3408 5.6210 1.3815 7.0135 5.6079 2.3893 6.5642 6.5642 7.3158 6.5637 1.3857 5.9700 3.8802 3.8382 4.9585 5.9893 2.1303 7.8313 5.9501 3.3676 7.1029 7.4945 1.0763 8.3081 7.4929 2.1405
C18 4.3123 4.7198 2.7929 5.1290 5.0718 2.4023 5.9233 4.9041 2.3971 5.5162 6.3683 1.3818 6.9097 6.0854 1.3857 6.5637 7.3158 7.1989 7.1989 3.3705 6.0268 4.0909 3.3707 5.2707 6.7935 2.1350 7.6546 6.2973 2.1393 7.0909 8.3108 1.0760 8.1142 8.1257
C19 4.3123 4.7198 5.0718 2.7929 5.1290 4.9041 2.4023 5.9233 6.3683 2.3971 5.5162 6.0854 1.3818 6.9097 7.3158 1.3857 6.5637 7.1989 7.1989 4.0909 3.3705 6.0268 6.7935 3.3707 5.2707 6.2973 2.1350 7.6546 8.3108 2.1393 7.0909 8.1257 1.0760 8.1142
C20 4.3123 4.7198 5.1290 5.0718 2.7929 5.9233 4.9041 2.4023 5.5162 6.3683 2.3971 6.9097 6.0854 1.3818 6.5637 7.3158 1.3857 7.1989 7.1989 6.0268 4.0909 3.3705 5.2707 6.7935 3.3707 7.6546 6.2973 2.1350 7.0909 8.3108 2.1393 8.1142 8.1257 1.0760
H21 2.7680 3.6561 2.1361 2.5890 3.6628 1.0749 2.8925 3.7591 3.3644 3.1705 4.9253 2.1313 3.6531 5.0506 3.8382 3.8802 5.9700 3.3705 4.0909 6.0268 3.1609 3.1609 4.2572 3.5894 5.2856 2.4451 4.3290 5.4810 4.9144 4.6681 6.9365 4.2589 4.9776 7.0223
H22 2.7680 3.6561 3.6628 2.1361 2.5890 3.7591 1.0749 2.8925 4.9253 3.3644 3.1705 5.0506 2.1313 3.6531 5.9700 3.8382 3.8802 6.0268 3.3705 4.0909 3.1609 3.1609 5.2856 4.2572 3.5894 5.4810 2.4451 4.3290 6.9365 4.9144 4.6681 7.0223 4.2589 4.9776
H23 2.7680 3.6561 2.5890 3.6628 2.1361 2.8925 3.7591 1.0749 3.1705 4.9253 3.3644 3.6531 5.0506 2.1313 3.8802 5.9700 3.8382 4.0909 6.0268 3.3705 3.1609 3.1609 3.5894 5.2856 4.2572 4.3290 5.4810 2.4451 4.6681 6.9365 4.9144 4.9776 7.0223 4.2589
H24 2.6794 2.4186 2.1363 4.0964 3.1678 3.3626 5.2033 3.6312 1.0774 4.6174 3.9722 3.8330 6.4548 4.6928 2.1303 5.9893 4.9585 3.3707 6.7935 5.2707 4.2572 5.2856 3.5894 4.1875 4.1875 4.9094 7.3255 5.3393 2.4481 6.5830 5.7520 4.2601 7.8509 6.2262
H25 2.6794 2.4186 3.1678 2.1363 4.0964 3.6312 3.3626 5.2033 3.9722 1.0774 4.6174 4.6928 3.8330 6.4548 4.9585 2.1303 5.9893 5.2707 3.3707 6.7935 3.5894 4.2572 5.2856 4.1875 4.1875 5.3393 4.9094 7.3255 5.7520 2.4481 6.5830 6.2262 4.2601 7.8509
H26 2.6794 2.4186 4.0964 3.1678 2.1363 5.2033 3.6312 3.3626 4.6174 3.9722 1.0774 6.4548 4.6928 3.8330 5.9893 4.9585 2.1303 6.7935 5.2707 3.3707 5.2856 3.5894 4.2572 4.1875 4.1875 7.3255 5.3393 4.9094 6.5830 5.7520 2.4481 7.8509 6.2262 4.2601
H27 4.6845 5.3903 3.3792 4.9158 5.5063 2.1338 5.3328 5.2578 3.8320 5.2631 6.8759 1.0763 6.0095 6.4571 3.3676 5.9501 7.8313 2.1350 6.2973 7.6546 2.4451 5.4810 4.3290 4.9094 5.3393 7.3255 6.5966 6.5966 4.2613 6.4998 8.8621 2.4645 7.0578 8.5815
H28 4.6845 5.3903 5.5063 3.3792 4.9158 5.2578 2.1338 5.3328 6.8759 3.8320 5.2631 6.4571 1.0763 6.0095 7.8313 3.3676 5.9501 7.6546 2.1350 6.2973 4.3290 2.4451 5.4810 7.3255 4.9094 5.3393 6.5966 6.5966 8.8621 4.2613 6.4998 8.5815 2.4645 7.0578
H29 4.6845 5.3903 4.9158 5.5063 3.3792 5.3328 5.2578 2.1338 5.2631 6.8759 3.8320 6.0095 6.4571 1.0763 5.9501 7.8313 3.3676 6.2973 7.6546 2.1350 5.4810 4.3290 2.4451 5.3393 7.3255 4.9094 6.5966 6.5966 6.4998 8.8621 4.2613 7.0578 8.5815 2.4645
H30 4.6374 4.6417 3.3842 5.8542 5.2008 3.8397 6.8719 5.1830 2.1319 6.2395 6.2382 3.3674 8.0309 6.1993 1.0763 7.4945 7.1029 2.1393 8.3108 7.0909 4.9144 6.9365 4.6681 2.4481 5.7520 6.5830 4.2613 8.8621 6.4998 7.9805 7.9805 2.4688 9.3090 7.9606
H31 4.6374 4.6417 5.2008 3.3842 5.8542 5.1830 3.8397 6.8719 6.2382 2.1319 6.2395 6.1993 3.3674 8.0309 7.1029 1.0763 7.4945 7.0909 2.1393 8.3108 4.6681 4.9144 6.9365 6.5830 2.4481 5.7520 6.4998 4.2613 8.8621 7.9805 7.9805 7.9606 2.4688 9.3090
H32 4.6374 4.6417 5.8542 5.2008 3.3842 6.8719 5.1830 3.8397 6.2395 6.2382 2.1319 8.0309 6.1993 3.3674 7.4945 7.1029 1.0763 8.3108 7.0909 2.1393 6.9365 4.6681 4.9144 5.7520 6.5830 2.4481 8.8621 6.4998 4.2613 7.9805 7.9805 9.3090 7.9606 2.4688
H33 5.3883 5.7727 3.8689 6.1750 6.1104 3.3786 6.9332 5.8472 3.3735 6.5048 7.4069 2.1375 7.8678 6.9547 2.1405 7.4929 8.3081 1.0760 8.1257 8.1142 4.2589 7.0223 4.9776 4.2601 6.2262 7.8509 2.4645 8.5815 7.0578 2.4688 7.9606 9.3090 8.9980 8.9980
H34 5.3883 5.7727 6.1104 3.8689 6.1750 5.8472 3.3786 6.9332 7.4069 3.3735 6.5048 6.9547 2.1375 7.8678 8.3081 2.1405 7.4929 8.1142 1.0760 8.1257 4.9776 4.2589 7.0223 7.8509 4.2601 6.2262 7.0578 2.4645 8.5815 9.3090 2.4688 7.9606 8.9980 8.9980
H35 5.3883 5.7727 6.1750 6.1104 3.8689 6.9332 5.8472 3.3786 6.5048 7.4069 3.3735 7.8678 6.9547 2.1375 7.4929 8.3081 2.1405 8.1257 8.1142 1.0760 7.0223 4.9776 4.2589 6.2262 7.8509 4.2601 8.5815 7.0578 2.4645 7.9606 9.3090 2.4688 8.9980 8.9980
Maximum atom distance is 9.3090Å 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 122.804 C1 C3 C9 118.750
C1 C4 C7 122.804 C1 C4 C10 118.750
C1 C5 C8 122.804 C1 C5 C11 118.750
C3 C1 C4 112.694 C3 C1 C5 112.694
C3 C6 C12 120.668 C3 C9 C15 121.061
C4 C1 C5 112.694 C4 C7 C13 120.668
C4 C10 C16 121.061 C5 C8 C14 120.668
C5 C11 C17 121.061 C6 C3 C9 118.432
C6 C12 C18 120.395 C7 C4 C10 118.432
C7 C13 C19 120.395 C8 C5 C11 118.432
C8 C14 C20 120.395 C9 C15 C18 120.054
C10 C16 C19 120.054 C11 C17 C20 120.054
C12 C18 C15 119.388 C13 C19 C16 119.389
C14 C20 C17 119.388
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 106.017 H2 C1 C4 106.017
H2 C1 C5 106.017 C3 C6 H21 119.916
C3 C9 H24 119.369 C4 C7 H22 119.916
C4 C10 H25 119.369 C5 C8 H23 119.916
C5 C11 H26 119.369 C6 C12 H27 119.531
C7 C13 H28 119.531 C8 C14 H29 119.531
C9 C15 H30 119.802 C10 C16 H31 119.802
C11 C17 H32 119.802 C12 C5 H21 26.285
C12 C18 H33 120.332 C13 C7 H22 119.414
C13 C19 H34 120.332 C14 C8 H23 119.414
C14 C20 H35 120.332 C15 C9 H24 119.569
C15 C18 H33 120.279 C16 C10 H25 119.569
C16 C19 H34 120.279 C17 C11 H26 119.569
C17 C20 H35 120.279 C18 C12 H27 120.073
C18 C15 H30 120.144 C19 C13 H28 120.073
C19 C16 H31 120.144 C20 C14 H29 120.073
C20 C17 H32 120.144

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