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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

B97D3/6-31G**


Point group is C3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7893   0.0000 -0.0000 0.7893
H2 0.0000 0.0000 1.8912   0.0000 -0.0000 1.8912
C3 0.0000 1.4669 0.3585   -0.2389 -1.4473 0.3585
C4 1.2703 -0.7334 0.3585   1.3728 0.5167 0.3585
C5 -1.2703 -0.7334 0.3585   -1.1339 0.9305 0.3585
C6 0.7145 1.9185 -0.7622   0.3925 -2.0092 -0.7622
C7 1.3042 -1.5780 -0.7622   1.5438 1.3445 -0.7622
C8 -2.0187 -0.3405 -0.7622   -1.9363 0.6647 -0.7622
C9 -0.7818 2.3881 1.0780   -1.1603 -2.2289 1.0780
C10 2.4590 -0.5170 1.0780   2.5104 0.1096 1.0780
C11 -1.6773 -1.8711 1.0780   -1.3501 2.1193 1.0780
C12 0.6477 3.2625 -1.1555   0.1077 -3.3244 -1.1555
C13 2.5015 -2.1922 -1.1555   2.8252 1.7555 -1.1555
C14 -3.1493 -1.0703 -1.1555   -2.9329 1.5689 -1.1555
C15 -0.8475 3.7302 0.6905   -1.4438 -3.5424 0.6905
C16 3.6542 -1.1311 0.6905   3.7897 0.5209 0.6905
C17 -2.8067 -2.5991 0.6905   -2.3459 3.0215 0.6905
C18 -0.1316 4.1726 -0.4312   -0.8094 -4.0954 -0.4312
C19 3.6793 -1.9723 -0.4312   3.9514 1.3467 -0.4312
C20 -3.5478 -2.2002 -0.4312   -3.1420 2.7487 -0.4312
H21 1.3290 1.2159 -1.3226   1.1132 -1.4161 -1.3226
H22 0.3885 -1.7589 -1.3226   0.6697 1.6721 -1.3226
H23 -1.7175 0.5430 -1.3226   -1.7830 -0.2561 -1.3226
H24 -1.3485 2.0425 1.9439   -1.6631 -1.7956 1.9439
H25 2.4431 0.1466 1.9439   2.3866 -0.5425 1.9439
H26 -1.0946 -2.1890 1.9439   -0.7235 2.3381 1.9439
H27 1.2097 3.5972 -2.0276   0.6077 -3.7462 -2.0276
H28 2.5104 -2.8463 -2.0276   2.9405 2.3994 -2.0276
H29 -3.7202 -0.7509 -2.0276   -3.5482 1.3468 -2.0276
H30 -1.4551 4.4312 1.2632   -2.1574 -4.1350 1.2632
H31 4.5651 -0.9555 1.2632   4.6597 0.1992 1.2632
H32 -3.1100 -3.4757 1.2632   -2.5024 3.9358 1.2632
H33 -0.1792 5.2183 -0.7348   -1.0268 -5.1194 -0.7348
H34 4.6088 -2.4539 -0.7348   4.9469 1.6705 -0.7348
H35 -4.4295 -2.7643 -0.7348   -3.9201 3.4489 -0.7348
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 1.1019 1.5288 1.5288 1.5288 2.5688 2.5688 2.5688 2.5293 2.5293 2.5293 3.8530 3.8530 3.8530 3.8266 3.8266 3.8266 4.3494 4.3494 4.3494 2.7758 2.7758 2.7758 2.7061 2.7061 2.7061 4.7264 4.7264 4.7264 4.6880 4.6880 4.6880 5.4392 5.4392 5.4392
H2 1.1019 2.1215 2.1215 2.1215 3.3514 3.3514 3.3514 2.6411 2.6411 2.6411 4.5106 4.5106 4.5106 4.0093 4.0093 4.0093 4.7771 4.7771 4.7771 3.6842 3.6842 3.6842 2.4480 2.4480 2.4480 5.4554 5.4554 5.4554 4.7061 4.7061 4.7061 5.8445 5.8445 5.8445
C3 1.5288 2.1215 2.5407 2.5407 1.4037 3.4969 2.9322 1.4062 3.2404 3.8043 2.4364 4.6838 4.3182 2.4395 4.4959 4.9517 2.8216 5.0980 5.1631 2.1577 3.6582 2.5747 2.1595 3.1977 4.1325 3.4199 5.5316 4.9449 3.4239 5.2465 5.9093 3.9116 6.1488 6.2225
C4 1.5288 2.1215 2.5407 2.5407 2.9322 1.4037 3.4969 3.8043 1.4062 3.2404 4.3182 2.4364 4.6838 4.9517 2.4395 4.4959 5.1631 2.8216 5.0980 2.5748 2.1577 3.6582 4.1325 2.1595 3.1977 4.9449 3.4199 5.5316 5.9093 3.4239 5.2465 6.2225 3.9116 6.1488
C5 1.5288 2.1215 2.5407 2.5407 3.4969 2.9322 1.4037 3.2404 3.8043 1.4062 4.6838 4.3182 2.4364 4.4959 4.9517 2.4395 5.0980 5.1631 2.8216 3.6582 2.5747 2.1577 3.1977 4.1325 2.1595 5.5316 4.9449 3.4199 5.2465 5.9093 3.4239 6.1488 6.2225 3.9116
C6 2.5688 3.3514 1.4037 2.9322 3.4969 3.5459 3.5459 2.4178 3.5159 4.8443 1.4019 4.4996 4.9006 2.7987 4.4780 5.9091 2.4303 4.9029 5.9363 1.0888 3.7341 2.8496 3.4051 3.6676 5.2410 2.1598 5.2469 5.3285 3.8888 5.2143 6.9157 3.4187 5.8553 6.9563
C7 2.5688 3.3514 3.4969 1.4037 2.9322 3.5459 3.5459 4.8443 2.4178 3.5159 4.9006 1.4019 4.4996 5.9091 2.7987 4.4780 5.9363 2.4303 4.9029 2.8496 1.0888 3.7341 5.2410 3.4051 3.6676 5.3285 2.1598 5.2469 6.9157 3.8888 5.2143 6.9563 3.4187 5.8553
C8 2.5688 3.3514 2.9322 3.4969 1.4037 3.5459 3.5459 3.5159 4.8443 2.4178 4.4996 4.9006 1.4019 4.4780 5.9091 2.7987 4.9029 5.9363 2.4303 3.7341 2.8496 1.0888 3.6676 5.2410 3.4051 5.2469 5.3285 2.1598 5.2143 6.9157 3.8888 5.8553 6.9563 3.4187
C9 2.5293 2.6411 1.4062 3.8043 3.2404 2.4178 4.8443 3.5159 4.3523 4.3523 2.7922 6.0620 4.7491 1.3985 5.6756 5.3965 2.4258 6.4181 5.5660 3.4048 4.9325 3.1690 1.0911 4.0217 4.6688 3.8824 6.9197 5.3040 2.1592 6.3089 6.3118 3.4145 7.4692 6.5681
C10 2.5293 2.6411 3.2404 1.4062 3.8043 3.5159 2.4178 4.8443 4.3523 4.3523 4.7491 2.7922 6.0620 5.3965 1.3985 5.6756 5.5660 2.4258 6.4181 3.1690 3.4048 4.9325 4.6688 1.0911 4.0217 5.3040 3.8824 6.9197 6.3118 2.1592 6.3089 6.5681 3.4145 7.4692
C11 2.5293 2.6411 3.8043 3.2404 1.4062 4.8443 3.5159 2.4178 4.3523 4.3523 6.0620 4.7491 2.7922 5.6756 5.3965 1.3985 6.4181 5.5660 2.4258 4.9325 3.1690 3.4048 4.0217 4.6688 1.0911 6.9197 5.3040 3.8824 6.3089 6.3118 2.1592 7.4692 6.5681 3.4145
C12 3.8530 4.5106 2.4364 4.3182 4.6838 1.4019 4.9006 4.4996 2.7922 4.7491 6.0620 5.7611 5.7611 2.4212 5.6348 7.0497 1.4001 6.0925 6.9259 2.1635 5.0308 3.6080 3.8832 4.7475 6.5085 1.0902 6.4457 5.9956 3.4114 6.2439 8.0854 2.1647 6.9673 7.8917
C13 3.8530 4.5106 4.6838 2.4364 4.3182 4.4996 1.4019 4.9006 6.0620 2.7922 4.7491 5.7611 5.7611 7.0497 2.4212 5.6348 6.9259 1.4001 6.0925 3.6080 2.1635 5.0308 6.5085 3.8832 4.7475 5.9956 1.0902 6.4457 8.0854 3.4114 6.2439 7.8917 2.1647 6.9673
C14 3.8530 4.5106 4.3182 4.6838 2.4364 4.9006 4.4996 1.4019 4.7491 6.0620 2.7922 5.7611 5.7611 5.6348 7.0497 2.4212 6.0925 6.9259 1.4001 5.0308 3.6080 2.1635 4.7475 6.5085 3.8832 6.4457 5.9956 1.0902 6.2439 8.0854 3.4114 6.9673 7.8917 2.1647
C15 3.8266 4.0093 2.4395 4.9517 4.4959 2.7987 5.9091 4.4780 1.3985 5.3965 5.6756 2.4212 7.0497 5.6348 6.6256 6.6256 1.4023 7.3668 6.6121 3.8874 5.9758 3.8688 2.1611 5.0241 6.0556 3.4115 7.8686 5.9767 1.0902 7.1819 7.5745 2.1662 8.3693 7.5526
C16 3.8266 4.0093 4.4959 2.4395 4.9517 4.4780 2.7987 5.9091 5.6756 1.3985 5.3965 5.6348 2.4212 7.0497 6.6256 6.6256 6.6121 1.4023 7.3668 3.8688 3.8874 5.9758 6.0556 2.1611 5.0241 5.9767 3.4115 7.8686 7.5745 1.0902 7.1819 7.5526 2.1662 8.3693
C17 3.8266 4.0093 4.9517 4.4959 2.4395 5.9091 4.4780 2.7987 5.3965 5.6756 1.3985 7.0497 5.6348 2.4212 6.6256 6.6256 7.3668 6.6121 1.4023 5.9758 3.8688 3.8874 5.0241 6.0556 2.1611 7.8686 5.9767 3.4115 7.1819 7.5745 1.0902 8.3693 7.5526 2.1662
C18 4.3494 4.7771 2.8216 5.1631 5.0980 2.4303 5.9363 4.9029 2.4258 5.5660 6.4181 1.4001 6.9259 6.0925 1.4023 6.6121 7.3668 7.2307 7.2307 3.4162 6.0206 4.0600 3.4146 5.3365 6.8585 2.1631 7.6677 6.2982 2.1655 7.1572 8.3808 1.0899 8.1531 8.1661
C19 4.3494 4.7771 5.0980 2.8216 5.1631 4.9029 2.4303 5.9363 6.4181 2.4258 5.5660 6.0925 1.4001 6.9259 7.3668 1.4023 6.6121 7.2307 7.2307 4.0600 3.4162 6.0206 6.8585 3.4146 5.3365 6.2982 2.1631 7.6677 8.3808 2.1655 7.1572 8.1661 1.0899 8.1531
C20 4.3494 4.7771 5.1631 5.0980 2.8216 5.9363 4.9029 2.4303 5.5660 6.4181 2.4258 6.9259 6.0925 1.4001 6.6121 7.3668 1.4023 7.2307 7.2307 6.0206 4.0600 3.4162 5.3365 6.8585 3.4146 7.6677 6.2982 2.1631 7.1572 8.3808 2.1655 8.1531 8.1661 1.0899
H21 2.7758 3.6842 2.1577 2.5748 3.6582 1.0888 2.8496 3.7341 3.4048 3.1690 4.9325 2.1635 3.6080 5.0308 3.8874 3.8688 5.9758 3.4162 4.0600 6.0206 3.1199 3.1199 4.3038 3.6132 5.3045 2.4864 4.2888 5.4644 4.9776 4.6769 6.9572 4.3174 4.9568 7.0248
H22 2.7758 3.6842 3.6582 2.1577 2.5747 3.7341 1.0888 2.8496 4.9325 3.4048 3.1690 5.0308 2.1635 3.6080 5.9758 3.8874 3.8688 6.0206 3.4162 4.0600 3.1199 3.1199 5.3045 4.3038 3.6132 5.4644 2.4864 4.2888 6.9572 4.9776 4.6769 7.0248 4.3174 4.9568
H23 2.7758 3.6842 2.5747 3.6582 2.1577 2.8496 3.7341 1.0888 3.1690 4.9325 3.4048 3.6080 5.0308 2.1635 3.8688 5.9758 3.8874 4.0600 6.0206 3.4162 3.1199 3.1199 3.6132 5.3045 4.3038 4.2888 5.4644 2.4864 4.6769 6.9572 4.9776 4.9568 7.0248 4.3174
H24 2.7061 2.4480 2.1595 4.1325 3.1977 3.4051 5.2410 3.6676 1.0911 4.6688 4.0217 3.8832 6.5085 4.7475 2.1611 6.0556 5.0241 3.4146 6.8585 5.3365 4.3038 5.3045 3.6132 4.2391 4.2391 4.9734 7.3868 5.4038 2.4861 6.6649 5.8324 4.3160 7.9298 6.3067
H25 2.7061 2.4480 3.1977 2.1595 4.1325 3.6676 3.4051 5.2410 4.0217 1.0911 4.6688 4.7475 3.8832 6.5085 5.0241 2.1611 6.0556 5.3365 3.4146 6.8585 3.6132 4.3038 5.3045 4.2391 4.2391 5.4038 4.9734 7.3868 5.8324 2.4861 6.6649 6.3067 4.3160 7.9298
H26 2.7061 2.4480 4.1325 3.1977 2.1595 5.2410 3.6676 3.4051 4.6688 4.0217 1.0911 6.5085 4.7475 3.8832 6.0556 5.0241 2.1611 6.8585 5.3365 3.4146 5.3045 3.6132 4.3038 4.2391 4.2391 7.3868 5.4038 4.9734 6.6649 5.8324 2.4861 7.9298 6.3067 4.3160
H27 4.7264 5.4554 3.4199 4.9449 5.5316 2.1598 5.3285 5.2469 3.8824 5.3040 6.9197 1.0902 5.9956 6.4457 3.4115 5.9767 7.8686 2.1631 6.2982 7.6677 2.4864 5.4644 4.2888 4.9734 5.4038 7.3868 6.5735 6.5735 4.3158 6.5433 8.9172 2.4957 7.0598 8.5990
H28 4.7264 5.4554 5.5316 3.4199 4.9449 5.2469 2.1598 5.3285 6.9197 3.8824 5.3040 6.4457 1.0902 5.9956 7.8686 3.4115 5.9767 7.6677 2.1631 6.2982 4.2888 2.4864 5.4644 7.3868 4.9734 5.4038 6.5735 6.5735 8.9172 4.3158 6.5433 8.5990 2.4957 7.0598
H29 4.7264 5.4554 4.9449 5.5316 3.4199 5.3285 5.2469 2.1598 5.3040 6.9197 3.8824 5.9956 6.4457 1.0902 5.9767 7.8686 3.4115 6.2982 7.6677 2.1631 5.4644 4.2888 2.4864 5.4038 7.3868 4.9734 6.5735 6.5735 6.5433 8.9172 4.3158 7.0598 8.5990 2.4957
H30 4.6880 4.7061 3.4239 5.9093 5.2465 3.8888 6.9157 5.2143 2.1592 6.3118 6.3089 3.4114 8.0854 6.2439 1.0902 7.5745 7.1819 2.1655 8.3808 7.1572 4.9776 6.9572 4.6769 2.4861 5.8324 6.6649 4.3158 8.9172 6.5433 8.0783 8.0783 2.4978 9.3897 8.0384
H31 4.6880 4.7061 5.2465 3.4239 5.9093 5.2143 3.8888 6.9157 6.3089 2.1592 6.3118 6.2439 3.4114 8.0854 7.1819 1.0902 7.5745 7.1572 2.1655 8.3808 4.6769 4.9776 6.9572 6.6649 2.4861 5.8324 6.5433 4.3158 8.9172 8.0783 8.0783 8.0384 2.4978 9.3897
H32 4.6880 4.7061 5.9093 5.2465 3.4239 6.9157 5.2143 3.8888 6.3118 6.3089 2.1592 8.0854 6.2439 3.4114 7.5745 7.1819 1.0902 8.3808 7.1572 2.1655 6.9572 4.6769 4.9776 5.8324 6.6649 2.4861 8.9172 6.5433 4.3158 8.0783 8.0783 9.3897 8.0384 2.4978
H33 5.4392 5.8445 3.9116 6.2225 6.1488 3.4187 6.9563 5.8553 3.4145 6.5681 7.4692 2.1647 7.8917 6.9673 2.1662 7.5526 8.3693 1.0899 8.1661 8.1531 4.3174 7.0248 4.9568 4.3160 6.3067 7.9298 2.4957 8.5990 7.0598 2.4978 8.0384 9.3897 9.0436 9.0436
H34 5.4392 5.8445 6.1488 3.9116 6.2225 5.8553 3.4187 6.9563 7.4692 3.4145 6.5681 6.9673 2.1647 7.8917 8.3693 2.1662 7.5526 8.1531 1.0899 8.1661 4.9568 4.3174 7.0248 7.9298 4.3160 6.3067 7.0598 2.4957 8.5990 9.3897 2.4978 8.0384 9.0436 9.0436
H35 5.4392 5.8445 6.2225 6.1488 3.9116 6.9563 5.8553 3.4187 6.5681 7.4692 3.4145 7.8917 6.9673 2.1647 7.5526 8.3693 2.1662 8.1661 8.1531 1.0899 7.0248 4.9568 4.3174 6.3067 7.9298 4.3160 8.5990 7.0598 2.4957 8.0384 9.3897 2.4978 9.0436 9.0436
Maximum atom distance is 9.3897Å 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 122.256 C1 C3 C9 118.970
C1 C4 C7 122.256 C1 C4 C10 118.970
C1 C5 C8 122.256 C1 C5 C11 118.970
C3 C1 C4 112.387 C3 C1 C5 112.387
C3 C6 C12 120.542 C3 C9 C15 120.868
C4 C1 C5 112.387 C4 C7 C13 120.542
C4 C10 C16 120.868 C5 C8 C14 120.542
C5 C11 C17 120.868 C6 C3 C9 118.730
C6 C12 C18 120.301 C7 C4 C10 118.730
C7 C13 C19 120.301 C8 C5 C11 118.730
C8 C14 C20 120.301 C9 C15 C18 120.023
C10 C16 C19 120.023 C11 C17 C20 120.024
C12 C18 C15 119.535 C13 C19 C16 119.535
C14 C20 C17 119.535
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 106.369 H2 C1 C4 106.369
H2 C1 C5 106.369 C3 C6 H21 119.379
C3 C9 H24 119.165 C4 C7 H22 119.379
C4 C10 H25 119.165 C5 C8 H23 119.379
C5 C11 H26 119.165 C6 C12 H27 119.618
C7 C13 H28 119.618 C8 C14 H29 119.618
C9 C15 H30 119.850 C10 C16 H31 119.849
C11 C17 H32 119.849 C12 C5 H21 26.606
C12 C18 H33 120.257 C13 C7 H22 120.078
C13 C19 H34 120.257 C14 C8 H23 120.078
C14 C20 H35 120.257 C15 C9 H24 119.965
C15 C18 H33 120.207 C16 C10 H25 119.965
C16 C19 H34 120.207 C17 C11 H26 119.965
C17 C20 H35 120.207 C18 C12 H27 120.080
C18 C15 H30 120.127 C19 C13 H28 120.080
C19 C16 H31 120.127 C20 C14 H29 120.080
C20 C17 H32 120.127

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