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

B3LYP/SDD


Point group is C3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7548   -0.0000 0.0000 0.7548
H2 0.0000 0.0000 1.8553   -0.0000 0.0000 1.8553
C3 0.0000 1.4799 0.3319   -1.4307 0.3781 0.3319
C4 1.2816 -0.7399 0.3319   1.0428 1.0500 0.3319
C5 -1.2816 -0.7399 0.3319   0.3879 -1.4281 0.3319
C6 0.7020 1.9490 -0.7980   -1.7049 1.1767 -0.7980
C7 1.3369 -1.5824 -0.7980   1.8715 0.8882 -0.7980
C8 -2.0389 -0.3666 -0.7980   -0.1666 -2.0648 -0.7980
C9 -0.7541 2.4056 1.0885   -2.5184 -0.1143 1.0885
C10 2.4603 -0.5498 1.0885   1.1602 2.2382 1.0885
C11 -1.7063 -1.8558 1.0885   1.3582 -2.1239 1.0885
C12 0.6502 3.3086 -1.1641   -3.0326 1.4740 -1.1641
C13 2.5403 -2.2174 -1.1641   2.7929 1.8893 -1.1641
C14 -3.1904 -1.0912 -1.1641   0.2398 -3.3634 -1.1641
C15 -0.8078 3.7632 0.7280   -3.8447 0.1806 0.7280
C16 3.6630 -1.1820 0.7280   2.0787 3.2393 0.7280
C17 -2.8551 -2.5812 0.7280   1.7660 -3.4199 0.7280
C18 -0.1046 4.2214 -0.4043   -4.1080 0.9776 -0.4043
C19 3.7081 -2.0201 -0.4043   2.9006 3.0688 -0.4043
C20 -3.6035 -2.2013 -0.4043   1.2074 -4.0464 -0.4043
H21 1.3003 1.2579 -1.3854   -0.8839 1.5786 -1.3854
H22 0.4392 -1.7551 -1.3854   1.8090 -0.0238 -1.3854
H23 -1.7395 0.4972 -1.3854   -0.9252 -1.5547 -1.3854
H24 -1.3051 2.0583 1.9611   -2.3234 -0.7358 1.9611
H25 2.4351 0.1011 1.9611   0.5245 2.3801 1.9611
H26 -1.1300 -2.1594 1.9611   1.7990 -1.6442 1.9611
H27 1.2008 3.6523 -2.0371   -3.2242 2.0942 -2.0371
H28 2.5626 -2.8661 -2.0371   3.4257 1.7452 -2.0371
H29 -3.7634 -0.7862 -2.0371   -0.2015 -3.8394 -2.0371
H30 -1.3912 4.4602 1.3256   -4.6676 -0.2054 1.3256
H31 4.5582 -1.0252 1.3256   2.1559 4.1449 1.3256
H32 -3.1670 -3.4349 1.3256   2.5117 -3.9396 1.3256
H33 -0.1414 5.2715 -0.6849   -5.1326 1.2103 -0.6849
H34 4.6359 -2.5133 -0.6849   3.6145 3.8398 -0.6849
H35 -4.4946 -2.7582 -0.6849   1.5182 -5.0501 -0.6849
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 1.1004 1.5391 1.5391 1.5391 2.5889 2.5889 2.5889 2.5430 2.5430 2.5430 3.8797 3.8797 3.8797 3.8490 3.8490 3.8490 4.3789 4.3789 4.3789 2.8024 2.8024 2.8024 2.7194 2.7194 2.7194 4.7514 4.7514 4.7514 4.7069 4.7069 4.7069 5.4664 5.4664 5.4664
H2 1.1004 2.1238 2.1238 2.1238 3.3662 3.3662 3.3662 2.6351 2.6351 2.6351 4.5262 4.5262 4.5262 4.0106 4.0106 4.0106 4.7892 4.7892 4.7892 3.7115 3.7115 3.7115 2.4395 2.4395 2.4395 5.4710 5.4710 5.4710 4.7020 4.7020 4.7020 5.8533 5.8533 5.8533
C3 1.5391 2.1238 2.5632 2.5632 1.4105 3.5272 2.9737 1.4135 3.2780 3.8224 2.4506 4.7287 4.3621 2.4542 4.5453 4.9801 2.8406 5.1519 5.2037 2.1655 3.6887 2.6345 2.1662 3.2381 4.1443 3.4313 5.5737 4.9910 3.4359 5.2953 5.9306 3.9282 6.2025 6.2607
C4 1.5391 2.1238 2.5632 2.5632 2.9737 1.4105 3.5272 3.8224 1.4135 3.2780 4.3621 2.4506 4.7287 4.9801 2.4542 4.5453 5.2037 2.8406 5.1519 2.6345 2.1655 3.6887 4.1443 2.1662 3.2381 4.9910 3.4313 5.5737 5.9306 3.4359 5.2953 6.2607 3.9282 6.2025
C5 1.5391 2.1238 2.5632 2.5632 3.5272 2.9737 1.4105 3.2780 3.8224 1.4135 4.7287 4.3621 2.4506 4.5453 4.9801 2.4542 5.1519 5.2037 2.8406 3.6887 2.6345 2.1655 3.2381 4.1443 2.1662 5.5737 4.9910 3.4313 5.2953 5.9306 3.4359 6.2025 6.2607 3.9282
C6 2.5889 3.3662 1.4105 2.9737 3.5272 3.5880 3.5880 2.4264 3.5909 4.8821 1.4090 4.5686 4.9526 2.8106 4.5716 5.9586 2.4432 4.9946 5.9931 1.0866 3.7595 2.9006 3.4136 3.7458 5.2771 2.1646 5.3087 5.3811 3.8984 5.3128 6.9617 3.4297 5.9499 7.0124
C7 2.5889 3.3662 3.5272 1.4105 2.9737 3.5880 3.5880 4.8821 2.4264 3.5909 4.9526 1.4090 4.5686 5.9586 2.8106 4.5716 5.9931 2.4432 4.9946 2.9006 1.0866 3.7595 5.2771 3.4136 3.7458 5.3811 2.1646 5.3087 6.9617 3.8984 5.3128 7.0124 3.4297 5.9499
C8 2.5889 3.3662 2.9737 3.5272 1.4105 3.5880 3.5880 3.5909 4.8821 2.4264 4.5686 4.9526 1.4090 4.5716 5.9586 2.8106 4.9946 5.9931 2.4432 3.7595 2.9006 1.0866 3.7458 5.2771 3.4136 5.3087 5.3811 2.1646 5.3128 6.9617 3.8984 5.9499 7.0124 3.4297
C9 2.5430 2.6351 1.4135 3.8224 3.2780 2.4264 4.8821 3.5909 4.3665 4.3665 2.8038 6.1073 4.8206 1.4057 5.7018 5.4234 2.4387 6.4596 5.6188 3.4143 4.9855 3.2762 1.0889 4.0302 4.6628 3.8916 6.9685 5.3864 2.1641 6.3283 6.3238 3.4254 7.5095 6.6182
C10 2.5430 2.6351 3.2780 1.4135 3.8224 3.5909 2.4264 4.8821 4.3665 4.3665 4.8206 2.8038 6.1073 5.4234 1.4057 5.7018 5.6188 2.4387 6.4596 3.2762 3.4143 4.9855 4.6628 1.0889 4.0302 5.3864 3.8916 6.9685 6.3238 2.1641 6.3283 6.6182 3.4254 7.5095
C11 2.5430 2.6351 3.8224 3.2780 1.4135 4.8821 3.5909 2.4264 4.3665 4.3665 6.1073 4.8206 2.8038 5.7018 5.4234 1.4057 6.4596 5.6188 2.4387 4.9855 3.2762 3.4143 4.0302 4.6628 1.0889 6.9685 5.3864 3.8916 6.3283 6.3238 2.1641 7.5095 6.6182 3.4254
C12 3.8797 4.5262 2.4506 4.3621 4.7287 1.4090 4.9526 4.5686 2.8038 4.8206 6.1073 5.8403 5.8403 2.4316 5.7291 7.1104 1.4072 6.1906 7.0022 2.1627 5.0729 3.6965 3.8928 4.8209 6.5449 1.0878 6.5227 6.0835 3.4194 6.3446 8.1391 2.1700 7.0718 7.9689
C13 3.8797 4.5262 4.7287 2.4506 4.3621 4.5686 1.4090 4.9526 6.1073 2.8038 4.8206 5.8403 5.8403 7.1104 2.4316 5.7291 7.0022 1.4072 6.1906 3.6965 2.1627 5.0729 6.5449 3.8928 4.8209 6.0835 1.0878 6.5227 8.1391 3.4194 6.3446 7.9689 2.1700 7.0718
C14 3.8797 4.5262 4.3621 4.7287 2.4506 4.9526 4.5686 1.4090 4.8206 6.1073 2.8038 5.8403 5.8403 5.7291 7.1104 2.4316 6.1906 7.0022 1.4072 5.0729 3.6965 2.1627 4.8209 6.5449 3.8928 6.5227 6.0835 1.0878 6.3446 8.1391 3.4194 7.0718 7.9689 2.1700
C15 3.8490 4.0106 2.4542 4.9801 4.5453 2.8106 5.9586 4.5716 1.4057 5.4234 5.7018 2.4316 7.1104 5.7291 6.6666 6.6666 1.4095 7.4245 6.6838 3.8971 6.0393 4.0002 2.1621 5.0446 6.0582 3.4195 7.9343 6.0892 1.0877 7.2167 7.5984 2.1715 8.4277 7.6234
C16 3.8490 4.0106 4.5453 2.4542 4.9801 4.5716 2.8106 5.9586 5.7018 1.4057 5.4234 5.7291 2.4316 7.1104 6.6666 6.6666 6.6838 1.4095 7.4245 4.0002 3.8971 6.0393 6.0582 2.1621 5.0446 6.0892 3.4195 7.9343 7.5984 1.0877 7.2167 7.6234 2.1715 8.4277
C17 3.8490 4.0106 4.9801 4.5453 2.4542 5.9586 4.5716 2.8106 5.4234 5.7018 1.4057 7.1104 5.7291 2.4316 6.6666 6.6666 7.4245 6.6838 1.4095 6.0393 4.0002 3.8971 5.0446 6.0582 2.1621 7.9343 6.0892 3.4195 7.2167 7.5984 1.0877 8.4277 7.6234 2.1715
C18 4.3789 4.7892 2.8406 5.2037 5.1519 2.4432 5.9931 4.9946 2.4387 5.6188 6.4596 1.4072 7.0022 6.1906 1.4095 6.6838 7.4245 7.3139 7.3139 3.4233 6.0808 4.1840 3.4228 5.3872 6.8819 2.1666 7.7468 6.4132 2.1691 7.2292 8.4256 1.0876 8.2406 8.2502
C19 4.3789 4.7892 5.1519 2.8406 5.2037 4.9946 2.4432 5.9931 6.4596 2.4387 5.6188 6.1906 1.4072 7.0022 7.4245 1.4095 6.6838 7.3139 7.3139 4.1840 3.4233 6.0808 6.8819 3.4228 5.3872 6.4132 2.1666 7.7468 8.4256 2.1691 7.2292 8.2502 1.0876 8.2406
C20 4.3789 4.7892 5.2037 5.1519 2.8406 5.9931 4.9946 2.4432 5.6188 6.4596 2.4387 7.0022 6.1906 1.4072 6.6838 7.4245 1.4095 7.3139 7.3139 6.0808 4.1840 3.4233 5.3872 6.8819 3.4228 7.7468 6.4132 2.1666 7.2292 8.4256 2.1691 8.2406 8.2502 1.0876
H21 2.8024 3.7115 2.1655 2.6345 3.6887 1.0866 2.9006 3.7595 3.4143 3.2762 4.9855 2.1627 3.6965 5.0729 3.8971 4.0002 6.0393 3.4233 4.1840 6.0808 3.1336 3.1336 4.3160 3.7182 5.3650 2.4835 4.3618 5.4995 4.9848 4.8141 7.0235 4.3218 5.0832 7.0852
H22 2.8024 3.7115 3.6887 2.1655 2.6345 3.7595 1.0866 2.9006 4.9855 3.4143 3.2762 5.0729 2.1627 3.6965 6.0393 3.8971 4.0002 6.0808 3.4233 4.1840 3.1336 3.1336 5.3650 4.3160 3.7182 5.4995 2.4835 4.3618 7.0235 4.9848 4.8141 7.0852 4.3218 5.0832
H23 2.8024 3.7115 2.6345 3.6887 2.1655 2.9006 3.7595 1.0866 3.2762 4.9855 3.4143 3.6965 5.0729 2.1627 4.0002 6.0393 3.8971 4.1840 6.0808 3.4233 3.1336 3.1336 3.7182 5.3650 4.3160 4.3618 5.4995 2.4835 4.8141 7.0235 4.9848 5.0832 7.0852 4.3218
H24 2.7194 2.4395 2.1662 4.1443 3.2381 3.4136 5.2771 3.7458 1.0889 4.6628 4.0302 3.8928 6.5449 4.8209 2.1621 6.0582 5.0446 3.4228 6.8819 5.3872 4.3160 5.3650 3.7182 4.2213 4.2213 4.9806 7.4293 5.4882 2.4860 6.6551 5.8349 4.3221 7.9496 6.3540
H25 2.7194 2.4395 3.2381 2.1662 4.1443 3.7458 3.4136 5.2771 4.0302 1.0889 4.6628 4.8209 3.8928 6.5449 5.0446 2.1621 6.0582 5.3872 3.4228 6.8819 3.7182 4.3160 5.3650 4.2213 4.2213 5.4882 4.9806 7.4293 5.8349 2.4860 6.6551 6.3540 4.3221 7.9496
H26 2.7194 2.4395 4.1443 3.2381 2.1662 5.2771 3.7458 3.4136 4.6628 4.0302 1.0889 6.5449 4.8209 3.8928 6.0582 5.0446 2.1621 6.8819 5.3872 3.4228 5.3650 3.7182 4.3160 4.2213 4.2213 7.4293 5.4882 4.9806 6.6551 5.8349 2.4860 7.9496 6.3540 4.3221
H27 4.7514 5.4710 3.4313 4.9910 5.5737 2.1646 5.3811 5.3087 3.8916 5.3864 6.9685 1.0878 6.0835 6.5227 3.4195 6.0892 7.9343 2.1666 6.4132 7.7468 2.4835 5.4995 4.3618 4.9806 5.4882 7.4293 6.6591 6.6591 4.3219 6.6678 8.9785 2.5003 7.1863 8.6810
H28 4.7514 5.4710 5.5737 3.4313 4.9910 5.3087 2.1646 5.3811 6.9685 3.8916 5.3864 6.5227 1.0878 6.0835 7.9343 3.4195 6.0892 7.7468 2.1666 6.4132 4.3618 2.4835 5.4995 7.4293 4.9806 5.4882 6.6591 6.6591 8.9785 4.3219 6.6678 8.6810 2.5003 7.1863
H29 4.7514 5.4710 4.9910 5.5737 3.4313 5.3811 5.3087 2.1646 5.3864 6.9685 3.8916 6.0835 6.5227 1.0878 6.0892 7.9343 3.4195 6.4132 7.7468 2.1666 5.4995 4.3618 2.4835 5.4882 7.4293 4.9806 6.6591 6.6591 6.6678 8.9785 4.3219 7.1863 8.6810 2.5003
H30 4.7069 4.7020 3.4359 5.9306 5.2953 3.8984 6.9617 5.3128 2.1641 6.3238 6.3283 3.4194 8.1391 6.3446 1.0877 7.5984 7.2167 2.1691 8.4256 7.2292 4.9848 7.0235 4.8141 2.4860 5.8349 6.6551 4.3219 8.9785 6.6678 8.0923 8.0923 2.5025 9.4339 8.1103
H31 4.7069 4.7020 5.2953 3.4359 5.9306 5.3128 3.8984 6.9617 6.3283 2.1641 6.3238 6.3446 3.4194 8.1391 7.2167 1.0877 7.5984 7.2292 2.1691 8.4256 4.8141 4.9848 7.0235 6.6551 2.4860 5.8349 6.6678 4.3219 8.9785 8.0923 8.0923 8.1103 2.5025 9.4339
H32 4.7069 4.7020 5.9306 5.2953 3.4359 6.9617 5.3128 3.8984 6.3238 6.3283 2.1641 8.1391 6.3446 3.4194 7.5984 7.2167 1.0877 8.4256 7.2292 2.1691 7.0235 4.8141 4.9848 5.8349 6.6551 2.4860 8.9785 6.6678 4.3219 8.0923 8.0923 9.4339 8.1103 2.5025
H33 5.4664 5.8533 3.9282 6.2607 6.2025 3.4297 7.0124 5.9499 3.4254 6.6182 7.5095 2.1700 7.9689 7.0718 2.1715 7.6234 8.4277 1.0876 8.2502 8.2406 4.3218 7.0852 5.0832 4.3221 6.3540 7.9496 2.5003 8.6810 7.1863 2.5025 8.1103 9.4339 9.1338 9.1338
H34 5.4664 5.8533 6.2025 3.9282 6.2607 5.9499 3.4297 7.0124 7.5095 3.4254 6.6182 7.0718 2.1700 7.9689 8.4277 2.1715 7.6234 8.2406 1.0876 8.2502 5.0832 4.3218 7.0852 7.9496 4.3221 6.3540 7.1863 2.5003 8.6810 9.4339 2.5025 8.1103 9.1338 9.1338
H35 5.4664 5.8533 6.2607 6.2025 3.9282 7.0124 5.9499 3.4297 6.6182 7.5095 3.4254 7.9689 7.0718 2.1700 7.6234 8.4277 2.1715 8.2502 8.2406 1.0876 7.0852 5.0832 4.3218 6.3540 7.9496 4.3221 8.6810 7.1863 2.5003 8.1103 9.4339 2.5025 9.1338 9.1338
Maximum atom distance is 9.4339Å 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 122.677 C1 C3 C9 118.858
C1 C4 C7 122.677 C1 C4 C10 118.858
C1 C5 C8 122.677 C1 C5 C11 118.858
C3 C1 C4 112.752 C3 C1 C5 112.752
C3 C6 C12 120.718 C3 C9 C15 121.045
C4 C1 C5 112.752 C4 C7 C13 120.718
C4 C10 C16 121.045 C5 C8 C14 120.718
C5 C11 C17 121.045 C6 C3 C9 118.452
C6 C12 C18 120.352 C7 C4 C10 118.452
C7 C13 C19 120.352 C8 C5 C11 118.452
C8 C14 C20 120.352 C9 C15 C18 120.057
C10 C16 C19 120.057 C11 C17 C20 120.057
C12 C18 C15 119.377 C13 C19 C16 119.377
C14 C20 C17 119.377
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 105.949 H2 C1 C4 105.949
H2 C1 C5 105.949 C3 C6 H21 119.707
C3 C9 H24 119.340 C4 C7 H22 119.707
C4 C10 H25 119.340 C5 C8 H23 119.707
C5 C11 H26 119.340 C6 C12 H27 119.657
C7 C13 H28 119.657 C8 C14 H29 119.657
C9 C15 H30 119.901 C10 C16 H31 119.901
C11 C17 H32 119.901 C12 C5 H21 26.242
C12 C18 H33 120.338 C13 C7 H22 119.570
C13 C19 H34 120.338 C14 C8 H23 119.570
C14 C20 H35 120.338 C15 C9 H24 119.615
C15 C18 H33 120.284 C16 C10 H25 119.615
C16 C19 H34 120.284 C17 C11 H26 119.615
C17 C20 H35 120.284 C18 C12 H27 119.991
C18 C15 H30 120.043 C19 C13 H28 119.991
C19 C16 H31 120.043 C20 C14 H29 119.991
C20 C17 H32 120.043

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