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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

B3PW91/cc-pVDZ


Point group is C3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7409   -0.0000 0.0000 0.7409
H2 0.0000 0.0000 1.8444   -0.0000 0.0000 1.8444
C3 0.0000 1.4683 0.3252   0.0243 1.4681 0.3252
C4 1.2716 -0.7341 0.3252   -1.2836 -0.7130 0.3252
C5 -1.2716 -0.7341 0.3252   1.2592 -0.7551 0.3252
C6 0.7101 1.9410 -0.7842   -0.6779 1.9525 -0.7842
C7 1.3259 -1.5855 -0.7842   -1.3520 -1.5633 -0.7842
C8 -2.0360 -0.3555 -0.7842   2.0299 -0.3892 -0.7842
C9 -0.7595 2.3831 1.0693   0.7988 2.3702 1.0693
C10 2.4435 -0.5338 1.0693   -2.4520 -0.4933 1.0693
C11 -1.6841 -1.8493 1.0693   1.6532 -1.8769 1.0693
C12 0.6566 3.2902 -1.1438   -0.6020 3.3006 -1.1438
C13 2.5211 -2.2137 -1.1438   -2.5575 -2.1716 -1.1438
C14 -3.1777 -1.0765 -1.1438   3.1594 -1.1290 -1.1438
C15 -0.8121 3.7296 0.7153   0.8738 3.7157 0.7153
C16 3.6360 -1.1615 0.7153   -3.6547 -1.1011 0.7153
C17 -2.8239 -2.5681 0.7153   2.7810 -2.6145 0.7153
C18 -0.1033 4.1893 -0.3969   0.1727 4.1870 -0.3969
C19 3.6797 -2.0052 -0.3969   -3.7124 -1.9439 -0.3969
C20 -3.5764 -2.1841 -0.3969   3.5397 -2.2431 -0.3969
H21 1.3200 1.2495 -1.3692   -1.2991 1.2712 -1.3692
H22 0.4221 -1.7679 -1.3692   -0.4513 -1.7607 -1.3692
H23 -1.7421 0.5184 -1.3692   1.7504 0.4895 -1.3692
H24 -1.3213 2.0306 1.9389   1.3548 2.0084 1.9389
H25 2.4192 0.1290 1.9389   -2.4167 0.1691 1.9389
H26 -1.0979 -2.1596 1.9389   1.0620 -2.1775 1.9389
H27 1.2196 3.6390 -2.0129   -1.1592 3.6587 -2.0129
H28 2.5417 -2.8757 -2.0129   -2.5890 -2.8332 -2.0129
H29 -3.7613 -0.7633 -2.0129   3.7481 -0.8255 -2.0129
H30 -1.4069 4.4251 1.3125   1.4800 4.4011 1.3125
H31 4.5356 -0.9942 1.3125   -4.5515 -0.9189 1.3125
H32 -3.1288 -3.4309 1.3125   3.0715 -3.4823 1.3125
H33 -0.1402 5.2448 -0.6757   0.2270 5.2418 -0.6757
H34 4.6122 -2.5010 -0.6757   -4.6530 -2.4243 -0.6757
H35 -4.4721 -2.7438 -0.6757   4.4260 -2.8175 -0.6757
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 1.1035 1.5260 1.5260 1.5260 2.5686 2.5686 2.5686 2.5226 2.5226 2.5226 3.8482 3.8482 3.8482 3.8171 3.8171 3.8171 4.3423 4.3423 4.3423 2.7850 2.7850 2.7850 2.7027 2.7027 2.7027 4.7237 4.7237 4.7237 4.6784 4.6784 4.6784 5.4346 5.4346 5.4346
H2 1.1035 2.1128 2.1128 2.1128 3.3438 3.3438 3.3438 2.6185 2.6185 2.6185 4.4929 4.4929 4.4929 3.9805 3.9805 3.9805 4.7523 4.7523 4.7523 3.6920 3.6920 3.6920 2.4245 2.4245 2.4245 5.4414 5.4414 5.4414 4.6737 4.6737 4.6737 5.8206 5.8206 5.8206
C3 1.5260 2.1128 2.5431 2.5431 1.3995 3.5092 2.9500 1.4026 3.2455 3.7942 2.4307 4.6980 4.3280 2.4342 4.5043 4.9416 2.8171 5.1114 5.1625 2.1590 3.6773 2.6093 2.1601 3.2016 4.1196 3.4156 5.5495 4.9592 3.4200 5.2546 5.8963 3.9095 6.1669 6.2244
C4 1.5260 2.1128 2.5431 2.5431 2.9500 1.3995 3.5092 3.7942 1.4026 3.2455 4.3280 2.4307 4.6980 4.9416 2.4342 4.5043 5.1625 2.8171 5.1114 2.6093 2.1590 3.6773 4.1196 2.1601 3.2016 4.9592 3.4156 5.5495 5.8963 3.4200 5.2546 6.2244 3.9095 6.1669
C5 1.5260 2.1128 2.5431 2.5431 3.5092 2.9500 1.3995 3.2455 3.7942 1.4026 4.6980 4.3280 2.4307 4.5043 4.9416 2.4342 5.1114 5.1625 2.8171 3.6773 2.6093 2.1590 3.2016 4.1196 2.1601 5.5495 4.9592 3.4156 5.2546 5.8963 3.4200 6.1669 6.2244 3.9095
C6 2.5686 3.3438 1.3995 2.9500 3.5092 3.5799 3.5799 2.4064 3.5448 4.8512 1.3973 4.5465 4.9346 2.7865 4.5205 5.9220 2.4221 4.9539 5.9616 1.0920 3.7658 2.8947 3.3985 3.6905 5.2440 2.1570 5.2977 5.3681 3.8792 5.2580 6.9275 3.4132 5.9136 6.9867
C7 2.5686 3.3438 3.5092 1.3995 2.9500 3.5799 3.5799 4.8512 2.4064 3.5448 4.9346 1.3973 4.5465 5.9220 2.7865 4.5205 5.9616 2.4221 4.9539 2.8947 1.0920 3.7658 5.2440 3.3985 3.6905 5.3681 2.1570 5.2977 6.9275 3.8792 5.2580 6.9867 3.4132 5.9136
C8 2.5686 3.3438 2.9500 3.5092 1.3995 3.5799 3.5799 3.5448 4.8512 2.4064 4.5465 4.9346 1.3973 4.5205 5.9220 2.7865 4.9539 5.9616 2.4221 3.7658 2.8947 1.0920 3.6905 5.2440 3.3985 5.2977 5.3681 2.1570 5.2580 6.9275 3.8792 5.9136 6.9867 3.4132
C9 2.5226 2.6185 1.4026 3.7942 3.2455 2.4064 4.8512 3.5448 4.3322 4.3322 2.7796 6.0655 4.7660 1.3933 5.6577 5.3760 2.4171 6.4119 5.5627 3.3994 4.9572 3.2232 1.0937 3.9926 4.6375 3.8722 6.9320 5.3302 2.1559 6.2851 6.2829 3.4086 7.4669 6.5661
C10 2.5226 2.6185 3.2455 1.4026 3.7942 3.5448 2.4064 4.8512 4.3322 4.3322 4.7660 2.7796 6.0655 5.3760 1.3933 5.6577 5.5627 2.4171 6.4119 3.2232 3.3994 4.9572 4.6375 1.0937 3.9926 5.3302 3.8722 6.9320 6.2829 2.1559 6.2851 6.5661 3.4086 7.4669
C11 2.5226 2.6185 3.7942 3.2455 1.4026 4.8512 3.5448 2.4064 4.3322 4.3322 6.0655 4.7660 2.7796 5.6577 5.3760 1.3933 6.4119 5.5627 2.4171 4.9572 3.2232 3.3994 3.9926 4.6375 1.0937 6.9320 5.3302 3.8722 6.2851 6.2829 2.1559 7.4669 6.5661 3.4086
C12 3.8482 4.4929 2.4307 4.3280 4.6980 1.3973 4.9346 4.5465 2.7796 4.7660 6.0655 5.8112 5.8112 2.4097 5.6702 7.0633 1.3942 6.1431 6.9602 2.1577 5.0686 3.6725 3.8732 4.7543 6.5024 1.0927 6.5060 6.0584 3.4028 6.2798 8.0954 2.1620 7.0289 7.9329
C13 3.8482 4.4929 4.6980 2.4307 4.3280 4.5465 1.3973 4.9346 6.0655 2.7796 4.7660 5.8112 5.8112 7.0633 2.4097 5.6702 6.9602 1.3942 6.1431 3.6725 2.1577 5.0686 6.5024 3.8732 4.7543 6.0584 1.0927 6.5060 8.0954 3.4028 6.2798 7.9329 2.1620 7.0289
C14 3.8482 4.4929 4.3280 4.6980 2.4307 4.9346 4.5465 1.3973 4.7660 6.0655 2.7796 5.8112 5.8112 5.6702 7.0633 2.4097 6.1431 6.9602 1.3942 5.0686 3.6725 2.1577 4.7543 6.5024 3.8732 6.5060 6.0584 1.0927 6.2798 8.0954 3.4028 7.0289 7.9329 2.1620
C15 3.8171 3.9805 2.4342 4.9416 4.5043 2.7865 5.9220 4.5205 1.3933 5.3760 5.6577 2.4097 7.0633 5.6702 6.6113 6.6113 1.3967 7.3689 6.6220 3.8785 6.0076 3.9398 2.1548 4.9903 6.0218 3.4028 7.8944 6.0272 1.0927 7.1602 7.5496 2.1639 8.3773 7.5655
C16 3.8171 3.9805 4.5043 2.4342 4.9416 4.5205 2.7865 5.9220 5.6577 1.3933 5.3760 5.6702 2.4097 7.0633 6.6113 6.6113 6.6220 1.3967 7.3689 3.9398 3.8785 6.0076 6.0218 2.1548 4.9903 6.0272 3.4028 7.8944 7.5496 1.0927 7.1602 7.5654 2.1639 8.3773
C17 3.8171 3.9805 4.9416 4.5043 2.4342 5.9220 4.5205 2.7865 5.3760 5.6577 1.3933 7.0633 5.6702 2.4097 6.6113 6.6113 7.3689 6.6220 1.3967 6.0076 3.9398 3.8785 4.9903 6.0218 2.1548 7.8944 6.0272 3.4028 7.1602 7.5496 1.0927 8.3773 7.5655 2.1639
C18 4.3423 4.7523 2.8171 5.1625 5.1114 2.4221 5.9616 4.9539 2.4171 5.5627 6.4119 1.3942 6.9602 6.1431 1.3967 6.6220 7.3689 7.2583 7.2583 3.4079 6.0589 4.1360 3.4058 5.3202 6.8376 2.1597 7.7151 6.3656 2.1626 7.1631 8.3751 1.0924 8.1899 8.1995
C19 4.3423 4.7523 5.1114 2.8171 5.1625 4.9539 2.4221 5.9616 6.4119 2.4171 5.5627 6.1431 1.3942 6.9602 7.3689 1.3967 6.6220 7.2583 7.2583 4.1360 3.4079 6.0589 6.8376 3.4058 5.3202 6.3656 2.1597 7.7151 8.3751 2.1626 7.1631 8.1995 1.0924 8.1899
C20 4.3423 4.7523 5.1625 5.1114 2.8171 5.9616 4.9539 2.4221 5.5627 6.4119 2.4171 6.9602 6.1431 1.3942 6.6220 7.3689 1.3967 7.2583 7.2583 6.0589 4.1360 3.4079 5.3202 6.8376 3.4058 7.7151 6.3656 2.1597 7.1631 8.3751 2.1626 8.1899 8.1995 1.0924
H21 2.7850 3.6920 2.1590 2.6093 3.6773 1.0920 2.8947 3.7658 3.3994 3.2232 4.9572 2.1577 3.6725 5.0686 3.8785 3.9398 6.0076 3.4079 4.1360 6.0589 3.1482 3.1482 4.3047 3.6616 5.3303 2.4768 4.3502 5.5032 4.9711 4.7503 6.9921 4.3100 5.0385 7.0693
H22 2.7850 3.6920 3.6773 2.1590 2.6093 3.7658 1.0920 2.8947 4.9572 3.3994 3.2232 5.0686 2.1577 3.6725 6.0076 3.8785 3.9398 6.0589 3.4079 4.1360 3.1482 3.1482 5.3303 4.3047 3.6616 5.5032 2.4768 4.3502 6.9921 4.9711 4.7503 7.0693 4.3100 5.0385
H23 2.7850 3.6920 2.6093 3.6773 2.1590 2.8947 3.7658 1.0920 3.2232 4.9572 3.3994 3.6725 5.0686 2.1577 3.9398 6.0076 3.8785 4.1360 6.0589 3.4079 3.1482 3.1482 3.6616 5.3303 4.3047 4.3502 5.5032 2.4768 4.7503 6.9921 4.9711 5.0385 7.0693 4.3100
H24 2.7027 2.4245 2.1601 4.1196 3.2016 3.3985 5.2440 3.6905 1.0937 4.6375 3.9926 3.8732 6.5024 4.7543 2.1548 6.0218 4.9903 3.4058 6.8376 5.3202 4.3047 5.3303 3.6616 4.1961 4.1961 4.9659 7.3900 5.4200 2.4765 6.6216 5.7868 4.3085 7.9107 6.2896
H25 2.7027 2.4245 3.2016 2.1601 4.1196 3.6905 3.3985 5.2440 3.9926 1.0937 4.6375 4.7543 3.8732 6.5024 4.9903 2.1548 6.0218 5.3202 3.4058 6.8376 3.6616 4.3047 5.3303 4.1961 4.1961 5.4200 4.9659 7.3900 5.7868 2.4765 6.6216 6.2896 4.3085 7.9107
H26 2.7027 2.4245 4.1196 3.2016 2.1601 5.2440 3.6905 3.3985 4.6375 3.9926 1.0937 6.5024 4.7543 3.8732 6.0218 4.9903 2.1548 6.8376 5.3202 3.4058 5.3303 3.6616 4.3047 4.1961 4.1961 7.3900 5.4200 4.9659 6.6216 5.7868 2.4765 7.9107 6.2896 4.3085
H27 4.7237 5.4414 3.4156 4.9592 5.5495 2.1570 5.3681 5.2977 3.8722 5.3302 6.9320 1.0927 6.0584 6.5060 3.4028 6.0272 7.8944 2.1597 6.3656 7.7151 2.4768 5.5032 4.3502 4.9659 5.4200 7.3900 6.6476 6.6476 4.3098 6.5970 8.9415 2.4931 7.1413 8.6559
H28 4.7237 5.4414 5.5495 3.4156 4.9592 5.2977 2.1570 5.3681 6.9320 3.8722 5.3302 6.5060 1.0927 6.0584 7.8944 3.4028 6.0272 7.7151 2.1597 6.3656 4.3502 2.4768 5.5032 7.3900 4.9659 5.4200 6.6476 6.6476 8.9415 4.3098 6.5970 8.6559 2.4931 7.1413
H29 4.7237 5.4414 4.9592 5.5495 3.4156 5.3681 5.2977 2.1570 5.3302 6.9320 3.8722 6.0584 6.5060 1.0927 6.0272 7.8944 3.4028 6.3656 7.7151 2.1597 5.5032 4.3502 2.4768 5.4200 7.3900 4.9659 6.6476 6.6476 6.5970 8.9415 4.3098 7.1413 8.6559 2.4931
H30 4.6784 4.6737 3.4200 5.8963 5.2546 3.8792 6.9275 5.2580 2.1559 6.2829 6.2851 3.4028 8.0954 6.2798 1.0927 7.5496 7.1602 2.1626 8.3751 7.1631 4.9711 6.9921 4.7503 2.4765 5.7868 6.6216 4.3098 8.9415 6.5970 8.0425 8.0425 2.4959 9.3890 8.0462
H31 4.6784 4.6737 5.2546 3.4200 5.8963 5.2580 3.8792 6.9275 6.2851 2.1559 6.2829 6.2798 3.4028 8.0954 7.1602 1.0927 7.5496 7.1631 2.1626 8.3751 4.7503 4.9711 6.9921 6.6216 2.4765 5.7868 6.5970 4.3098 8.9415 8.0425 8.0425 8.0462 2.4959 9.3890
H32 4.6784 4.6737 5.8963 5.2546 3.4200 6.9275 5.2580 3.8792 6.2829 6.2851 2.1559 8.0954 6.2798 3.4028 7.5496 7.1602 1.0927 8.3751 7.1631 2.1626 6.9921 4.7503 4.9711 5.7868 6.6216 2.4765 8.9415 6.5970 4.3098 8.0425 8.0425 9.3890 8.0462 2.4959
H33 5.4346 5.8206 3.9095 6.2244 6.1669 3.4132 6.9867 5.9136 3.4086 6.5661 7.4669 2.1620 7.9329 7.0289 2.1639 7.5654 8.3773 1.0924 8.1995 8.1899 4.3100 7.0693 5.0385 4.3085 6.2896 7.9107 2.4931 8.6559 7.1413 2.4959 8.0462 9.3890 9.0876 9.0876
H34 5.4346 5.8206 6.1669 3.9095 6.2244 5.9136 3.4132 6.9867 7.4669 3.4086 6.5661 7.0289 2.1620 7.9329 8.3773 2.1639 7.5655 8.1899 1.0924 8.1995 5.0385 4.3100 7.0693 7.9107 4.3085 6.2896 7.1413 2.4931 8.6559 9.3890 2.4959 8.0462 9.0876 9.0876
H35 5.4346 5.8206 6.2244 6.1669 3.9095 6.9867 5.9136 3.4132 6.5661 7.4669 3.4086 7.9329 7.0289 2.1620 7.5655 8.3773 2.1639 8.1995 8.1899 1.0924 7.0693 5.0385 4.3100 6.2896 7.9107 4.3085 8.6559 7.1413 2.4931 8.0462 9.3890 2.4959 9.0876 9.0876
Maximum atom distance is 9.3890Å between atoms H31 and H35.
picture of Triphenylmethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C6 122.750 C1 C3 C9 118.883
C1 C4 C7 122.750 C1 C4 C10 118.883
C1 C5 C8 122.750 C1 C5 C11 118.883
C3 C1 C4 112.874 C3 C1 C5 112.874
C3 C6 C12 120.714 C3 C9 C15 121.064
C4 C1 C5 112.874 C4 C7 C13 120.714
C4 C10 C16 121.064 C5 C8 C14 120.714
C5 C11 C17 121.064 C6 C3 C9 118.358
C6 C12 C18 120.376 C7 C4 C10 118.358
C7 C13 C19 120.376 C8 C5 C11 118.358
C8 C14 C20 120.376 C9 C15 C18 120.080
C10 C16 C19 120.080 C11 C17 C20 120.080
C12 C18 C15 119.407 C13 C19 C16 119.407
C14 C20 C17 119.407
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 105.807 H2 C1 C4 105.807
H2 C1 C5 105.807 C3 C6 H21 119.615
C3 C9 H24 119.326 C4 C7 H22 119.615
C4 C10 H25 119.326 C5 C8 H23 119.615
C5 C11 H26 119.326 C6 C12 H27 119.549
C7 C13 H28 119.549 C8 C14 H29 119.549
C9 C15 H30 119.789 C10 C16 H31 119.789
C11 C17 H32 119.789 C12 C5 H21 26.439
C12 C18 H33 120.314 C13 C7 H22 119.669
C13 C19 H34 120.314 C14 C8 H23 119.669
C14 C20 H35 120.314 C15 C9 H24 119.610
C15 C18 H33 120.278 C16 C10 H25 119.610
C16 C19 H34 120.278 C17 C11 H26 119.610
C17 C20 H35 120.278 C18 C12 H27 120.074
C18 C15 H30 120.130 C19 C13 H28 120.074
C19 C16 H31 120.130 C20 C14 H29 120.074
C20 C17 H32 120.130

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