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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

B3LYP/CEP-121G*


Point group is C3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7447   -0.0000 0.0000 0.7447
H2 0.0000 0.0000 1.8448   -0.0000 0.0000 1.8448
C3 0.0000 1.4827 0.3259   0.8115 -1.2409 0.3259
C4 1.2841 -0.7414 0.3259   0.6689 1.3233 0.3259
C5 -1.2841 -0.7414 0.3259   -1.4804 -0.0823 0.3259
C6 0.6803 1.9527 -0.8130   1.6381 -1.2620 -0.8130
C7 1.3510 -1.5655 -0.8130   0.2738 2.0496 -0.8130
C8 -2.0313 -0.3872 -0.8130   -1.9120 -0.7877 -0.8130
C9 -0.7328 2.4074 1.0991   0.7043 -2.4159 1.0991
C10 2.4513 -0.5691 1.0991   1.7401 1.8179 1.0991
C11 -1.7185 -1.8383 1.0991   -2.4444 0.5980 1.0991
C12 0.6239 3.3115 -1.1746   2.3346 -2.4300 -1.1746
C13 2.5559 -2.1961 -1.1746   0.9371 3.2368 -1.1746
C14 -3.1798 -1.1154 -1.1746   -3.2717 -0.8068 -1.1746
C15 -0.7894 3.7641 0.7449   1.3995 -3.5823 0.7449
C16 3.6545 -1.1985 0.7449   2.4026 3.0032 0.7449
C17 -2.8652 -2.5657 0.7449   -3.8022 0.5792 0.7449
C18 -0.1100 4.2226 -0.3984   2.2190 -3.5942 -0.3984
C19 3.7119 -2.0161 -0.3984   2.0032 3.7188 -0.3984
C20 -3.6019 -2.2065 -0.3984   -4.2222 -0.1246 -0.3984
H21 1.2655 1.2617 -1.4164   1.7496 -0.3633 -1.4164
H22 0.4599 -1.7268 -1.4164   -0.5602 1.6969 -1.4164
H23 -1.7254 0.4651 -1.4164   -1.1895 -1.3336 -1.4164
H24 -1.2673 2.0602 1.9840   0.0669 -2.4179 1.9840
H25 2.4179 0.0674 1.9840   2.0605 1.2669 1.9840
H26 -1.1505 -2.1277 1.9840   -2.1274 1.1510 1.9840
H27 1.1599 3.6540 -2.0593   2.9706 -2.4233 -2.0593
H28 2.5845 -2.8315 -2.0593   0.6133 3.7843 -2.0593
H29 -3.7444 -0.8225 -2.0593   -3.5840 -1.3610 -2.0593
H30 -1.3586 4.4604 1.3600   1.3042 -4.4766 1.3600
H31 4.5421 -1.0536 1.3600   3.2248 3.3677 1.3600
H32 -3.1835 -3.4068 1.3600   -4.5289 1.1089 1.3600
H33 -0.1492 5.2753 -0.6757   2.7624 -4.4967 -0.6757
H34 4.6431 -2.5084 -0.6757   2.5130 4.6406 -0.6757
H35 -4.4939 -2.7668 -0.6757   -5.2754 -0.1439 -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 1.1001 1.5407 1.5407 1.5407 2.5889 2.5889 2.5889 2.5413 2.5413 2.5413 3.8780 3.8780 3.8780 3.8460 3.8460 3.8460 4.3759 4.3759 4.3759 2.8042 2.8042 2.8042 2.7178 2.7178 2.7178 4.7497 4.7497 4.7497 4.7031 4.7031 4.7031 5.4652 5.4652 5.4652
H2 1.1001 2.1226 2.1226 2.1226 3.3675 3.3675 3.3675 2.6247 2.6247 2.6247 4.5246 4.5246 4.5246 4.0002 4.0002 4.0002 4.7827 4.7827 4.7827 3.7187 3.7187 3.7187 2.4228 2.4228 2.4228 5.4717 5.4717 5.4717 4.6878 4.6878 4.6878 5.8484 5.8484 5.8484
C3 1.5407 2.1226 2.5682 2.5682 1.4074 3.5234 2.9866 1.4106 3.2889 3.8184 2.4465 4.7241 4.3718 2.4502 4.5519 4.9774 2.8361 5.1521 5.2066 2.1647 3.6808 2.6548 2.1654 3.2555 4.1362 3.4277 5.5661 5.0024 3.4324 5.3041 5.9255 3.9254 6.2041 6.2656
C4 1.5407 2.1226 2.5682 2.5682 2.9866 1.4074 3.5234 3.8184 1.4106 3.2888 4.3718 2.4465 4.7241 4.9774 2.4502 4.5519 5.2066 2.8361 5.1521 2.6548 2.1647 3.6808 4.1362 2.1654 3.2555 5.0024 3.4277 5.5661 5.9255 3.4324 5.3041 6.2656 3.9254 6.2041
C5 1.5407 2.1226 2.5682 2.5682 3.5234 2.9866 1.4074 3.2889 3.8184 1.4106 4.7241 4.3718 2.4465 4.5519 4.9774 2.4502 5.1521 5.2066 2.8361 3.6808 2.6548 2.1647 3.2555 4.1362 2.1654 5.5661 5.0024 3.4277 5.3041 5.9255 3.4324 6.2041 6.2656 3.9254
C6 2.5889 3.3675 1.4074 2.9866 3.5234 3.5816 3.5816 2.4207 3.6266 4.8767 1.4072 4.5674 4.9441 2.8050 4.6047 5.9509 2.4390 5.0114 5.9840 1.0881 3.7351 2.8921 3.4100 3.7943 5.2749 2.1628 5.2980 5.3696 3.8945 5.3548 6.9552 3.4272 5.9686 7.0047
C7 2.5889 3.3675 3.5234 1.4074 2.9866 3.5816 3.5816 4.8767 2.4207 3.6266 4.9441 1.4072 4.5674 5.9509 2.8050 4.6047 5.9840 2.4390 5.0114 2.8921 1.0881 3.7351 5.2749 3.4100 3.7943 5.3696 2.1628 5.2980 6.9552 3.8945 5.3548 7.0047 3.4272 5.9686
C8 2.5889 3.3675 2.9866 3.5234 1.4074 3.5816 3.5816 3.6266 4.8767 2.4207 4.5674 4.9441 1.4072 4.6047 5.9509 2.8050 5.0114 5.9840 2.4390 3.7351 2.8921 1.0881 3.7943 5.2749 3.4100 5.2980 5.3696 2.1628 5.3548 6.9552 3.8945 5.9686 7.0047 3.4272
C9 2.5413 2.6247 1.4106 3.8184 3.2889 2.4207 4.8767 3.6266 4.3587 4.3587 2.7978 6.0973 4.8547 1.4033 5.6900 5.4226 2.4341 6.4470 5.6358 3.4107 4.9841 3.3295 1.0906 4.0231 4.6395 3.8873 6.9589 5.4293 2.1620 6.3144 6.3150 3.4227 7.4977 6.6384
C10 2.5413 2.6247 3.2889 1.4106 3.8184 3.6266 2.4207 4.8767 4.3587 4.3587 4.8547 2.7978 6.0973 5.4226 1.4033 5.6900 5.6358 2.4341 6.4470 3.3295 3.4107 4.9841 4.6395 1.0906 4.0231 5.4293 3.8873 6.9589 6.3150 2.1620 6.3144 6.6384 3.4227 7.4977
C11 2.5413 2.6247 3.8184 3.2888 1.4106 4.8767 3.6266 2.4207 4.3587 4.3587 6.0973 4.8547 2.7978 5.6900 5.4226 1.4033 6.4470 5.6358 2.4341 4.9841 3.3295 3.4107 4.0231 4.6395 1.0906 6.9589 5.4293 3.8873 6.3144 6.3150 2.1620 7.4977 6.6384 3.4227
C12 3.8780 4.5246 2.4465 4.3718 4.7241 1.4072 4.9441 4.5674 2.7978 4.8547 6.0973 5.8365 5.8365 2.4263 5.7627 7.0992 1.4041 6.2065 6.9934 2.1614 5.0467 3.6986 3.8884 4.8702 6.5353 1.0896 6.5087 6.0790 3.4168 6.3899 8.1275 2.1687 7.0904 7.9616
C13 3.8780 4.5246 4.7241 2.4465 4.3718 4.5674 1.4072 4.9441 6.0973 2.7978 4.8547 5.8365 5.8365 7.0992 2.4263 5.7627 6.9934 1.4041 6.2065 3.6986 2.1614 5.0467 6.5353 3.8884 4.8702 6.0790 1.0896 6.5087 8.1275 3.4168 6.3899 7.9616 2.1687 7.0904
C14 3.8780 4.5246 4.3718 4.7241 2.4465 4.9441 4.5674 1.4072 4.8547 6.0973 2.7978 5.8365 5.8365 5.7627 7.0992 2.4263 6.2065 6.9934 1.4041 5.0467 3.6986 2.1614 4.8702 6.5353 3.8884 6.5087 6.0790 1.0896 6.3899 8.1275 3.4168 7.0904 7.9616 2.1687
C15 3.8460 4.0002 2.4502 4.9774 4.5519 2.8050 5.9509 4.6047 1.4033 5.4226 5.6900 2.4263 7.0992 5.7627 6.6615 6.6615 1.4067 7.4148 6.6982 3.8930 6.0317 4.0535 2.1604 5.0485 6.0315 3.4169 7.9214 6.1346 1.0896 7.2121 7.5850 2.1706 8.4187 7.6417
C16 3.8460 4.0002 4.5519 2.4502 4.9774 4.6047 2.8050 5.9509 5.6900 1.4033 5.4226 5.7627 2.4263 7.0992 6.6615 6.6615 6.6982 1.4067 7.4148 4.0535 3.8930 6.0317 6.0315 2.1604 5.0485 6.1346 3.4169 7.9214 7.5850 1.0896 7.2121 7.6417 2.1706 8.4187
C17 3.8460 4.0002 4.9774 4.5519 2.4502 5.9509 4.6047 2.8050 5.4226 5.6900 1.4033 7.0992 5.7627 2.4263 6.6615 6.6615 7.4148 6.6982 1.4067 6.0317 4.0535 3.8930 5.0485 6.0315 2.1604 7.9214 6.1346 3.4169 7.2121 7.5850 1.0896 8.4187 7.6417 2.1706
C18 4.3759 4.7827 2.8361 5.2066 5.1521 2.4390 5.9840 5.0114 2.4341 5.6358 6.4470 1.4041 6.9934 6.2065 1.4067 6.6982 7.4148 7.3162 7.3162 3.4198 6.0627 4.2148 3.4192 5.4158 6.8618 2.1667 7.7317 6.4359 2.1696 7.2507 8.4110 1.0893 8.2447 8.2552
C19 4.3759 4.7827 5.1521 2.8361 5.2066 5.0114 2.4390 5.9840 6.4470 2.4341 5.6358 6.2065 1.4041 6.9934 7.4148 1.4067 6.6982 7.3162 7.3162 4.2148 3.4198 6.0627 6.8618 3.4192 5.4158 6.4359 2.1667 7.7317 8.4110 2.1696 7.2507 8.2552 1.0893 8.2447
C20 4.3759 4.7827 5.2066 5.1521 2.8361 5.9840 5.0114 2.4390 5.6358 6.4470 2.4341 6.9934 6.2065 1.4041 6.6982 7.4148 1.4067 7.3162 7.3162 6.0627 4.2148 3.4198 5.4158 6.8618 3.4192 7.7317 6.4359 2.1667 7.2507 8.4110 2.1696 8.2447 8.2552 1.0893
H21 2.8042 3.7187 2.1647 2.6548 3.6808 1.0881 2.8921 3.7351 3.4107 3.3295 4.9841 2.1614 3.6986 5.0467 3.8930 4.0535 6.0317 3.4198 4.2148 6.0627 3.0951 3.0951 4.3145 3.7837 5.3747 2.4794 4.3483 5.4641 4.9825 4.8791 7.0211 4.3195 5.1157 7.0674
H22 2.8042 3.7187 3.6808 2.1647 2.6548 3.7351 1.0881 2.8921 4.9841 3.4107 3.3295 5.0467 2.1614 3.6986 6.0317 3.8930 4.0535 6.0627 3.4198 4.2148 3.0951 3.0951 5.3747 4.3145 3.7837 5.4641 2.4794 4.3483 7.0211 4.9825 4.8791 7.0674 4.3195 5.1157
H23 2.8042 3.7187 2.6548 3.6808 2.1647 2.8921 3.7351 1.0881 3.3295 4.9841 3.4107 3.6986 5.0467 2.1614 4.0535 6.0317 3.8930 4.2148 6.0627 3.4198 3.0951 3.0951 3.7837 5.3747 4.3145 4.3483 5.4641 2.4794 4.8791 7.0211 4.9825 5.1157 7.0674 4.3195
H24 2.7178 2.4228 2.1654 4.1362 3.2555 3.4100 5.2749 3.7943 1.0906 4.6395 4.0231 3.8884 6.5353 4.8702 2.1604 6.0315 5.0485 3.4192 6.8618 5.4158 4.3145 5.3747 3.7837 4.1895 4.1895 4.9779 7.4239 5.5492 2.4816 6.6208 5.8266 4.3198 7.9297 6.3863
H25 2.7178 2.4228 3.2555 2.1654 4.1362 3.7943 3.4100 5.2749 4.0231 1.0906 4.6395 4.8702 3.8884 6.5353 5.0485 2.1604 6.0315 5.4158 3.4192 6.8618 3.7837 4.3145 5.3747 4.1895 4.1895 5.5492 4.9779 7.4239 5.8266 2.4816 6.6208 6.3863 4.3198 7.9297
H26 2.7178 2.4228 4.1362 3.2555 2.1654 5.2749 3.7943 3.4100 4.6395 4.0231 1.0906 6.5353 4.8702 3.8884 6.0315 5.0485 2.1604 6.8618 5.4158 3.4192 5.3747 3.7837 4.3145 4.1895 4.1895 7.4239 5.5492 4.9779 6.6208 5.8266 2.4816 7.9297 6.3863 4.3198
H27 4.7497 5.4717 3.4277 5.0024 5.5661 2.1628 5.3696 5.2980 3.8873 5.4293 6.9589 1.0896 6.0790 6.5087 3.4169 6.1346 7.9214 2.1667 6.4359 7.7317 2.4794 5.4641 4.3483 4.9779 5.5492 7.4239 6.6402 6.6402 4.3226 6.7300 8.9672 2.5013 7.2127 8.6664
H28 4.7497 5.4717 5.5661 3.4277 5.0024 5.2980 2.1628 5.3696 6.9589 3.8873 5.4293 6.5087 1.0896 6.0790 7.9214 3.4169 6.1346 7.7317 2.1667 6.4359 4.3483 2.4794 5.4641 7.4239 4.9779 5.5492 6.6402 6.6402 8.9672 4.3226 6.7300 8.6664 2.5013 7.2127
H29 4.7497 5.4717 5.0024 5.5661 3.4277 5.3696 5.2980 2.1628 5.4293 6.9589 3.8873 6.0790 6.5087 1.0896 6.1346 7.9214 3.4169 6.4359 7.7317 2.1667 5.4641 4.3483 2.4794 5.5492 7.4239 4.9779 6.6402 6.6402 6.7300 8.9672 4.3226 7.2127 8.6664 2.5013
H30 4.7031 4.6878 3.4324 5.9255 5.3041 3.8945 6.9552 5.3548 2.1620 6.3150 6.3144 3.4168 8.1275 6.3899 1.0896 7.5850 7.2121 2.1696 8.4110 7.2507 4.9825 7.0211 4.8791 2.4816 5.8266 6.6208 4.3226 8.9672 6.7300 8.0760 8.0760 2.5042 9.4196 8.1368
H31 4.7031 4.6878 5.3041 3.4324 5.9255 5.3548 3.8945 6.9552 6.3144 2.1620 6.3150 6.3899 3.4168 8.1275 7.2121 1.0896 7.5850 7.2507 2.1696 8.4110 4.8791 4.9825 7.0211 6.6208 2.4816 5.8266 6.7300 4.3226 8.9672 8.0760 8.0760 8.1368 2.5042 9.4196
H32 4.7031 4.6878 5.9255 5.3041 3.4324 6.9552 5.3548 3.8945 6.3150 6.3144 2.1620 8.1275 6.3899 3.4168 7.5850 7.2121 1.0896 8.4110 7.2507 2.1696 7.0211 4.8791 4.9825 5.8266 6.6208 2.4816 8.9672 6.7300 4.3226 8.0760 8.0760 9.4196 8.1368 2.5042
H33 5.4652 5.8484 3.9254 6.2656 6.2041 3.4272 7.0047 5.9686 3.4227 6.6384 7.4977 2.1687 7.9616 7.0904 2.1706 7.6417 8.4187 1.0893 8.2552 8.2447 4.3195 7.0674 5.1157 4.3198 6.3863 7.9297 2.5013 8.6664 7.2127 2.5042 8.1368 9.4196 9.1407 9.1407
H34 5.4652 5.8484 6.2041 3.9254 6.2656 5.9686 3.4272 7.0047 7.4977 3.4227 6.6384 7.0904 2.1687 7.9616 8.4187 2.1706 7.6417 8.2447 1.0893 8.2552 5.1157 4.3195 7.0674 7.9297 4.3198 6.3863 7.2127 2.5013 8.6664 9.4196 2.5042 8.1368 9.1407 9.1407
H35 5.4652 5.8484 6.2656 6.2041 3.9254 7.0047 5.9686 3.4272 6.6384 7.4977 3.4227 7.9616 7.0904 2.1687 7.6417 8.4187 2.1706 8.2552 8.2447 1.0893 7.0674 5.1157 4.3195 6.3863 7.9297 4.3198 8.6664 7.2127 2.5013 8.1368 9.4196 2.5042 9.1407 9.1407
Maximum atom distance is 9.4196Å 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 122.774 C1 C3 C9 118.807
C1 C4 C7 122.774 C1 C4 C10 118.807
C1 C5 C8 122.774 C1 C5 C11 118.807
C3 C1 C4 112.903 C3 C1 C5 112.903
C3 C6 C12 120.734 C3 C9 C15 121.089
C4 C1 C5 112.903 C4 C7 C13 120.734
C4 C10 C16 121.089 C5 C8 C14 120.734
C5 C11 C17 121.089 C6 C3 C9 118.407
C6 C12 C18 120.361 C7 C4 C10 118.407
C7 C13 C19 120.361 C8 C5 C11 118.407
C8 C14 C20 120.361 C9 C15 C18 120.048
C10 C16 C19 120.048 C11 C17 C20 120.048
C12 C18 C15 119.360 C13 C19 C16 119.360
C14 C20 C17 119.360
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 105.772 H2 C1 C4 105.772
H2 C1 C5 105.772 C3 C6 H21 119.773
C3 C9 H24 119.385 C4 C7 H22 119.773
C4 C10 H25 119.385 C5 C8 H23 119.773
C5 C11 H26 119.385 C6 C12 H27 119.505
C7 C13 H28 119.505 C8 C14 H29 119.505
C9 C15 H30 119.762 C10 C16 H31 119.762
C11 C17 H32 119.762 C12 C5 H21 26.237
C12 C18 H33 120.339 C13 C7 H22 119.491
C13 C19 H34 120.339 C14 C8 H23 119.491
C14 C20 H35 120.339 C15 C9 H24 119.525
C15 C18 H33 120.300 C16 C10 H25 119.525
C16 C19 H34 120.300 C17 C11 H26 119.525
C17 C20 H35 120.300 C18 C12 H27 120.133
C18 C15 H30 120.190 C19 C13 H28 120.133
C19 C16 H31 120.190 C20 C14 H29 120.133
C20 C17 H32 120.190

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