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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 1.8416   0.0000 -0.0000 1.8416
C3 0.0000 1.4632 0.3280   1.0201 -1.0489 0.3280
C4 1.2672 -0.7316 0.3280   0.3984 1.4079 0.3280
C5 -1.2672 -0.7316 0.3280   -1.4185 -0.3590 0.3280
C6 0.7187 1.9331 -0.7685   1.8630 -0.8848 -0.7685
C7 1.3148 -1.5890 -0.7685   -0.1652 2.0558 -0.7685
C8 -2.0335 -0.3442 -0.7685   -1.6977 -1.1710 -0.7685
C9 -0.7715 2.3703 1.0569   1.0995 -2.2371 1.0569
C10 2.4384 -0.5170 1.0569   1.3876 2.0707 1.0569
C11 -1.6670 -1.8532 1.0569   -2.4871 0.1664 1.0569
C12 0.6612 3.2751 -1.1314   2.7574 -1.8869 -1.1314
C13 2.5057 -2.2102 -1.1314   0.2554 3.3314 -1.1314
C14 -3.1669 -1.0649 -1.1314   -3.0128 -1.4445 -1.1314
C15 -0.8277 3.7092 0.6996   1.9926 -3.2362 0.6996
C16 3.6261 -1.1377 0.6996   1.8063 3.3437 0.6996
C17 -2.7983 -2.5714 0.6996   -3.7989 -0.1075 0.6996
C18 -0.1107 4.1670 -0.4003   2.8258 -3.0645 -0.4003
C19 3.6641 -1.9876 -0.4003   1.2410 3.9795 -0.4003
C20 -3.5534 -2.1794 -0.4003   -4.0668 -0.9150 -0.4003
H21 1.3359 1.2477 -1.3372   1.8275 0.0369 -1.3372
H22 0.4126 -1.7807 -1.3372   -0.9457 1.5642 -1.3372
H23 -1.7484 0.5331 -1.3372   -0.8818 -1.6012 -1.3372
H24 -1.3382 2.0175 1.9125   0.4472 -2.3792 1.9125
H25 2.4162 0.1501 1.9125   1.8369 1.5769 1.9125
H26 -1.0781 -2.1676 1.9125   -2.2841 0.8023 1.9125
H27 1.2286 3.6228 -1.9871   3.4065 -1.7406 -1.9871
H28 2.5231 -2.8754 -1.9871   -0.1959 3.8204 -1.9871
H29 -3.7517 -0.7474 -1.9871   -3.2106 -2.0798 -1.9871
H30 -1.4295 4.3977 1.2816   2.0412 -4.1493 1.2816
H31 4.5232 -0.9608 1.2816   2.5728 3.8423 1.2816
H32 -3.0937 -3.4368 1.2816   -4.6140 0.3069 1.2816
H33 -0.1503 5.2129 -0.6809   3.5266 -3.8419 -0.6809
H34 4.5897 -2.4763 -0.6809   1.5639 4.9751 -0.6809
H35 -4.4394 -2.7367 -0.6809   -5.0905 -1.1332 -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 1.0961 1.5216 1.5216 1.5216 2.5585 2.5585 2.5585 2.5120 2.5120 2.5120 3.8323 3.8323 3.8323 3.8007 3.8007 3.8007 4.3231 4.3231 4.3231 2.7711 2.7711 2.7711 2.6875 2.6875 2.6875 4.7011 4.7011 4.7011 4.6551 4.6551 4.6551 5.4066 5.4066 5.4066
H2 1.0961 2.1052 2.1052 2.1052 3.3266 3.3266 3.3266 2.6132 2.6132 2.6132 4.4724 4.4724 4.4724 3.9683 3.9683 3.9683 4.7331 4.7331 4.7331 3.6669 3.6669 3.6669 2.4219 2.4219 2.4219 5.4123 5.4123 5.4123 4.6579 4.6579 4.6579 5.7931 5.7931 5.7931
C3 1.5216 2.1052 2.5343 2.5343 1.3928 3.4995 2.9333 1.3962 3.2247 3.7827 2.4187 4.6800 4.3070 2.4223 4.4779 4.9241 2.8024 5.0857 5.1406 2.1457 3.6696 2.5875 2.1467 3.1738 4.1055 3.3960 5.5271 4.9317 3.4006 5.2197 5.8729 3.8860 6.1321 6.1939
C4 1.5216 2.1052 2.5343 2.5343 2.9333 1.3928 3.4995 3.7827 1.3962 3.2247 4.3070 2.4187 4.6800 4.9241 2.4223 4.4779 5.1406 2.8024 5.0857 2.5875 2.1457 3.6696 4.1055 2.1467 3.1738 4.9317 3.3960 5.5271 5.8729 3.4006 5.2197 6.1939 3.8860 6.1321
C5 1.5216 2.1052 2.5343 2.5343 3.4995 2.9333 1.3928 3.2247 3.7827 1.3962 4.6800 4.3070 2.4187 4.4779 4.9241 2.4223 5.0857 5.1406 2.8024 3.6696 2.5875 2.1457 3.1738 4.1055 2.1467 5.5271 4.9317 3.3960 5.2197 5.8729 3.4006 6.1321 6.1939 3.8860
C6 2.5585 3.3266 1.3928 2.9333 3.4995 3.5722 3.5722 2.3966 3.5062 4.8333 1.3913 4.5268 4.9212 2.7751 4.4765 5.9005 2.4112 4.9177 5.9413 1.0836 3.7696 2.8931 3.3801 3.6398 5.2184 2.1447 5.2785 5.3530 3.8590 5.2012 6.8974 3.3941 5.8682 6.9585
C7 2.5585 3.3266 3.4995 1.3928 2.9333 3.5722 3.5722 4.8333 2.3966 3.5062 4.9212 1.3913 4.5268 5.9005 2.7751 4.4765 5.9413 2.4112 4.9177 2.8931 1.0836 3.7696 5.2184 3.3801 3.6398 5.3530 2.1447 5.2785 6.8974 3.8589 5.2012 6.9585 3.3941 5.8682
C8 2.5585 3.3266 2.9333 3.4995 1.3928 3.5722 3.5722 3.5062 4.8333 2.3966 4.5268 4.9212 1.3913 4.4765 5.9005 2.7751 4.9177 5.9413 2.4112 3.7696 2.8931 1.0836 3.6398 5.2184 3.3801 5.2785 5.3530 2.1447 5.2012 6.8974 3.8590 5.8681 6.9585 3.3941
C9 2.5120 2.6132 1.3962 3.7827 3.2247 2.3966 4.8333 3.5062 4.3174 4.3174 2.7677 6.0423 4.7252 1.3869 5.6367 5.3532 2.4059 6.3866 5.5283 3.3813 4.9360 3.1720 1.0852 3.9777 4.6280 3.8516 6.9020 5.2790 2.1433 6.2594 6.2582 3.3892 7.4331 6.5234
C10 2.5120 2.6132 3.2247 1.3962 3.7827 3.5062 2.3966 4.8333 4.3174 4.3174 4.7252 2.7677 6.0423 5.3532 1.3869 5.6367 5.5283 2.4059 6.3866 3.1720 3.3813 4.9360 4.6280 1.0852 3.9777 5.2790 3.8516 6.9020 6.2582 2.1433 6.2594 6.5234 3.3892 7.4331
C11 2.5120 2.6132 3.7827 3.2247 1.3962 4.8333 3.5062 2.3966 4.3174 4.3174 6.0423 4.7252 2.7677 5.6367 5.3532 1.3869 6.3866 5.5283 2.4059 4.9360 3.1720 3.3813 3.9777 4.6280 1.0852 6.9020 5.2790 3.8516 6.2594 6.2582 2.1433 7.4331 6.5234 3.3892
C12 3.8323 4.4724 2.4187 4.3070 4.6800 1.3913 4.9212 4.5268 2.7677 4.7252 6.0423 5.7871 5.7871 2.3997 5.6228 7.0359 1.3878 6.1031 6.9317 2.1466 5.0661 3.6561 3.8529 4.7022 6.4741 1.0839 6.4828 6.0321 3.3844 6.2194 8.0605 2.1487 6.9795 7.8968
C13 3.8323 4.4724 4.6800 2.4187 4.3070 4.5268 1.3913 4.9212 6.0423 2.7677 4.7252 5.7871 5.7871 7.0359 2.3997 5.6228 6.9317 1.3878 6.1031 3.6561 2.1466 5.0661 6.4741 3.8529 4.7022 6.0321 1.0839 6.4828 8.0605 3.3844 6.2194 7.8968 2.1487 6.9795
C14 3.8323 4.4724 4.3070 4.6800 2.4187 4.9212 4.5268 1.3913 4.7252 6.0423 2.7677 5.7871 5.7871 5.6228 7.0359 2.3997 6.1031 6.9317 1.3878 5.0661 3.6561 2.1466 4.7022 6.4741 3.8529 6.4828 6.0321 1.0839 6.2194 8.0605 3.3844 6.9795 7.8968 2.1487
C15 3.8007 3.9683 2.4223 4.9241 4.4779 2.7751 5.9005 4.4765 1.3869 5.3532 5.6367 2.3997 7.0359 5.6228 6.5825 6.5825 1.3906 7.3376 6.5813 3.8586 5.9855 3.8838 2.1432 4.9660 6.0058 3.3844 7.8615 5.9690 1.0839 7.1260 7.5192 2.1508 8.3375 7.5165
C16 3.8007 3.9683 4.4779 2.4223 4.9241 4.4765 2.7751 5.9005 5.6367 1.3869 5.3532 5.6228 2.3997 7.0359 6.5825 6.5825 6.5813 1.3906 7.3376 3.8838 3.8586 5.9855 6.0058 2.1432 4.9660 5.9690 3.3844 7.8615 7.5192 1.0839 7.1260 7.5165 2.1508 8.3375
C17 3.8007 3.9683 4.9241 4.4779 2.4223 5.9005 4.4765 2.7751 5.3532 5.6367 1.3869 7.0359 5.6228 2.3997 6.5825 6.5825 7.3376 6.5813 1.3906 5.9855 3.8838 3.8586 4.9660 6.0058 2.1432 7.8615 5.9690 3.3844 7.1260 7.5192 1.0839 8.3375 7.5165 2.1508
C18 4.3231 4.7331 2.8024 5.1406 5.0857 2.4112 5.9413 4.9177 2.4059 5.5283 6.3866 1.3878 6.9317 6.1031 1.3906 6.5813 7.3376 7.2200 7.2200 3.3901 6.0438 4.0945 3.3876 5.2792 6.8126 2.1466 7.6844 6.3187 2.1497 7.1132 8.3394 1.0836 8.1428 8.1533
C19 4.3231 4.7331 5.0857 2.8024 5.1406 4.9177 2.4112 5.9413 6.3866 2.4059 5.5283 6.1031 1.3878 6.9317 7.3376 1.3906 6.5813 7.2200 7.2200 4.0946 3.3901 6.0438 6.8126 3.3876 5.2792 6.3187 2.1466 7.6844 8.3394 2.1497 7.1132 8.1533 1.0836 8.1428
C20 4.3231 4.7331 5.1406 5.0857 2.8024 5.9413 4.9177 2.4112 5.5283 6.3866 2.4059 6.9317 6.1031 1.3878 6.5813 7.3376 1.3906 7.2200 7.2200 6.0438 4.0945 3.3901 5.2792 6.8126 3.3876 7.6844 6.3187 2.1466 7.1132 8.3394 2.1497 8.1428 8.1533 1.0836
H21 2.7711 3.6669 2.1457 2.5875 3.6696 1.0836 2.8931 3.7696 3.3813 3.1720 4.9360 2.1466 3.6561 5.0661 3.8586 3.8838 5.9855 3.3901 4.0946 6.0438 3.1660 3.1660 4.2782 3.5961 5.2964 2.4647 4.3395 5.5033 4.9425 4.6792 6.9587 4.2852 4.9885 7.0469
H22 2.7711 3.6669 3.6696 2.1457 2.5875 3.7696 1.0836 2.8931 4.9360 3.3813 3.1720 5.0661 2.1466 3.6561 5.9855 3.8586 3.8838 6.0438 3.3901 4.0945 3.1660 3.1660 5.2964 4.2782 3.5961 5.5033 2.4647 4.3395 6.9587 4.9425 4.6792 7.0469 4.2852 4.9885
H23 2.7711 3.6669 2.5875 3.6696 2.1457 2.8931 3.7696 1.0836 3.1720 4.9360 3.3813 3.6561 5.0661 2.1466 3.8838 5.9855 3.8586 4.0945 6.0438 3.3901 3.1660 3.1660 3.5961 5.2964 4.2782 4.3395 5.5033 2.4648 4.6792 6.9587 4.9425 4.9885 7.0469 4.2852
H24 2.6875 2.4219 2.1467 4.1055 3.1738 3.3801 5.2184 3.6398 1.0852 4.6280 3.9777 3.8529 6.4741 4.7022 2.1432 6.0058 4.9660 3.3876 6.8126 5.2792 4.2782 5.2964 3.5961 4.1931 4.1931 4.9368 7.3522 5.3550 2.4641 6.6049 5.7645 4.2834 7.8777 6.2406
H25 2.6875 2.4219 3.1738 2.1467 4.1055 3.6398 3.3801 5.2184 3.9777 1.0852 4.6280 4.7022 3.8529 6.4741 4.9660 2.1432 6.0058 5.2792 3.3876 6.8126 3.5961 4.2782 5.2964 4.1931 4.1931 5.3550 4.9368 7.3522 5.7645 2.4641 6.6049 6.2406 4.2834 7.8777
H26 2.6875 2.4219 4.1055 3.1738 2.1467 5.2184 3.6398 3.3801 4.6280 3.9777 1.0852 6.4741 4.7022 3.8529 6.0058 4.9660 2.1432 6.8126 5.2792 3.3876 5.2964 3.5961 4.2782 4.1931 4.1931 7.3522 5.3550 4.9368 6.6049 5.7645 2.4641 7.8777 6.2406 4.2834
H27 4.7011 5.4123 3.3960 4.9317 5.5271 2.1447 5.3530 5.2785 3.8516 5.2790 6.9020 1.0839 6.0321 6.4828 3.3844 5.9690 7.8615 2.1466 6.3187 7.6844 2.4647 5.5033 4.3395 4.9368 5.3550 7.3522 6.6258 6.6258 4.2837 6.5229 8.8997 2.4771 7.0853 8.6182
H28 4.7011 5.4123 5.5271 3.3960 4.9317 5.2785 2.1447 5.3530 6.9020 3.8516 5.2790 6.4828 1.0839 6.0321 7.8615 3.3844 5.9690 7.6844 2.1466 6.3187 4.3395 2.4647 5.5033 7.3522 4.9368 5.3550 6.6258 6.6258 8.8997 4.2837 6.5229 8.6182 2.4771 7.0853
H29 4.7011 5.4123 4.9317 5.5271 3.3960 5.3530 5.2785 2.1447 5.2790 6.9020 3.8516 6.0321 6.4828 1.0839 5.9690 7.8615 3.3844 6.3187 7.6844 2.1466 5.5033 4.3395 2.4648 5.3550 7.3522 4.9368 6.6258 6.6258 6.5229 8.8997 4.2837 7.0853 8.6182 2.4771
H30 4.6551 4.6579 3.4006 5.8729 5.2197 3.8590 6.8974 5.2012 2.1433 6.2582 6.2594 3.3844 8.0605 6.2194 1.0839 7.5192 7.1260 2.1497 8.3394 7.1132 4.9425 6.9587 4.6792 2.4641 5.7645 6.6049 4.2837 8.8997 6.5229 8.0093 8.0093 2.4804 9.3452 7.9881
H31 4.6551 4.6579 5.2197 3.4006 5.8729 5.2012 3.8589 6.8974 6.2594 2.1433 6.2582 6.2194 3.3844 8.0605 7.1260 1.0839 7.5192 7.1132 2.1497 8.3394 4.6792 4.9425 6.9587 6.6049 2.4641 5.7645 6.5229 4.2837 8.8997 8.0093 8.0093 7.9881 2.4804 9.3452
H32 4.6551 4.6579 5.8729 5.2197 3.4006 6.8974 5.2012 3.8590 6.2582 6.2594 2.1433 8.0605 6.2194 3.3844 7.5192 7.1260 1.0839 8.3394 7.1132 2.1497 6.9587 4.6792 4.9425 5.7645 6.6049 2.4641 8.8997 6.5229 4.2837 8.0093 8.0093 9.3452 7.9881 2.4804
H33 5.4066 5.7931 3.8860 6.1939 6.1321 3.3941 6.9585 5.8681 3.3892 6.5234 7.4331 2.1487 7.8968 6.9795 2.1508 7.5165 8.3375 1.0836 8.1533 8.1428 4.2852 7.0469 4.9885 4.2834 6.2406 7.8777 2.4771 8.6182 7.0853 2.4804 7.9881 9.3452 9.0328 9.0328
H34 5.4066 5.7931 6.1321 3.8860 6.1939 5.8682 3.3941 6.9585 7.4331 3.3892 6.5234 6.9795 2.1487 7.8968 8.3375 2.1508 7.5165 8.1428 1.0836 8.1533 4.9885 4.2852 7.0469 7.8777 4.2834 6.2406 7.0853 2.4771 8.6182 9.3452 2.4804 7.9881 9.0328 9.0328
H35 5.4066 5.7931 6.1939 6.1321 3.8860 6.9585 5.8682 3.3941 6.5234 7.4331 3.3892 7.8968 6.9795 2.1487 7.5165 8.3375 2.1508 8.1533 8.1428 1.0836 7.0469 4.9885 4.2852 6.2406 7.8777 4.2834 8.6182 7.0853 2.4771 7.9881 9.3452 2.4804 9.0328 9.0328
Maximum atom distance is 9.3452Å 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 122.717 C1 C3 C9 118.785
C1 C4 C7 122.717 C1 C4 C10 118.785
C1 C5 C8 122.717 C1 C5 C11 118.785
C3 C1 C4 112.773 C3 C1 C5 112.773
C3 C6 C12 120.631 C3 C9 C15 121.007
C4 C1 C5 112.773 C4 C7 C13 120.631
C4 C10 C16 121.007 C5 C8 C14 120.631
C5 C11 C17 121.007 C6 C3 C9 118.486
C6 C12 C18 120.360 C7 C4 C10 118.486
C7 C13 C19 120.360 C8 C5 C11 118.486
C8 C14 C20 120.360 C9 C15 C18 120.048
C10 C16 C19 120.048 C11 C17 C20 120.048
C12 C18 C15 119.467 C13 C19 C16 119.467
C14 C20 C17 119.467
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 105.924 H2 C1 C4 105.924
H2 C1 C5 105.924 C3 C6 H21 119.579
C3 C9 H24 119.270 C4 C7 H22 119.579
C4 C10 H25 119.270 C5 C8 H23 119.579
C5 C11 H26 119.270 C6 C12 H27 119.582
C7 C13 H28 119.582 C8 C14 H29 119.582
C9 C15 H30 119.830 C10 C16 H31 119.830
C11 C17 H32 119.830 C12 C5 H21 26.419
C12 C18 H33 120.282 C13 C7 H22 119.787
C13 C19 H34 120.282 C14 C8 H23 119.787
C14 C20 H35 120.282 C15 C9 H24 119.723
C15 C18 H33 120.250 C16 C10 H25 119.723
C16 C19 H34 120.250 C17 C11 H26 119.723
C17 C20 H35 120.250 C18 C12 H27 120.058
C18 C15 H30 120.121 C19 C13 H28 120.058
C19 C16 H31 120.121 C20 C14 H29 120.058
C20 C17 H32 120.121

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