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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 0.7510   -0.0000 0.0000 0.7510
H2 0.0000 0.0000 1.8526   -0.0000 0.0000 1.8526
C3 0.0000 1.4891 0.3305   -1.3591 -0.6085 0.3305
C4 1.2896 -0.7446 0.3305   0.1526 1.4813 0.3305
C5 -1.2896 -0.7446 0.3305   1.2065 -0.8728 0.3305
C6 0.6982 1.9613 -0.8074   -2.0754 -0.1642 -0.8074
C7 1.3495 -1.5853 -0.8074   0.8955 1.8794 -0.8074
C8 -2.0476 -0.3760 -0.8074   1.1799 -1.7152 -0.8074
C9 -0.7521 2.4168 1.0975   -1.8985 -1.6739 1.0975
C10 2.4690 -0.5571 1.0975   -0.5004 2.4811 1.0975
C11 -1.7170 -1.8597 1.0975   2.3989 -0.8072 1.0975
C12 0.6423 3.3274 -1.1735   -3.2994 -0.7734 -1.1735
C13 2.5604 -2.2199 -1.1735   0.9799 3.2440 -1.1735
C14 -3.2027 -1.1074 -1.1735   2.3194 -2.4706 -1.1735
C15 -0.8077 3.7811 0.7386   -3.1210 -2.2822 0.7386
C16 3.6784 -1.1911 0.7386   -0.4159 3.8440 0.7386
C17 -2.8707 -2.5900 0.7386   3.5370 -1.5618 0.7386
C18 -0.1096 4.2425 -0.4030   -3.8274 -1.8336 -0.4030
C19 3.7290 -2.0263 -0.4030   0.3257 4.2314 -0.4030
C20 -3.6193 -2.2162 -0.4030   3.5017 -2.3978 -0.4030
H21 1.2917 1.2708 -1.4009   -1.6877 0.6597 -1.4009
H22 0.4547 -1.7541 -1.4009   1.4152 1.1317 -1.4009
H23 -1.7464 0.4833 -1.4009   0.2725 -1.7914 -1.4009
H24 -1.2964 2.0684 1.9746   -1.3581 -2.0284 1.9746
H25 2.4395 0.0885 1.9746   -1.0776 2.1904 1.9746
H26 -1.1431 -2.1569 1.9746   2.4357 -0.1620 1.9746
H27 1.1879 3.6705 -2.0506   -3.8355 -0.4157 -2.0506
H28 2.5848 -2.8640 -2.0506   1.5578 3.5295 -2.0506
H29 -3.7727 -0.8065 -2.0506   2.2777 -3.1138 -2.0506
H30 -1.3871 4.4762 1.3433   -3.5187 -3.0951 1.3433
H31 4.5701 -1.0368 1.3433   -0.9211 4.5948 1.3433
H32 -3.1830 -3.4394 1.3433   4.4398 -1.4998 1.3433
H33 -0.1488 5.2934 -0.6823   -4.7705 -2.2987 -0.6823
H34 4.6586 -2.5179 -0.6823   0.3945 5.2808 -0.6823
H35 -4.5098 -2.7755 -0.6823   4.3760 -2.9821 -0.6823
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 1.1016 1.5473 1.5473 1.5473 2.6005 2.6005 2.6005 2.5547 2.5547 2.5547 3.8971 3.8971 3.8971 3.8665 3.8665 3.8665 4.3981 4.3981 4.3981 2.8132 2.8132 2.8132 2.7306 2.7306 2.7306 4.7679 4.7679 4.7679 4.7235 4.7235 4.7235 5.4860 5.4860 5.4860
H2 1.1016 2.1294 2.1294 2.1294 3.3778 3.3778 3.3778 2.6413 2.6413 2.6413 4.5433 4.5433 4.5433 4.0237 4.0237 4.0237 4.8061 4.8061 4.8061 3.7241 3.7241 3.7241 2.4442 2.4442 2.4442 5.4881 5.4881 5.4881 4.7138 4.7138 4.7138 5.8710 5.8710 5.8710
C3 1.5473 2.1294 2.5792 2.5792 1.4160 3.5451 2.9944 1.4193 3.2972 3.8407 2.4604 4.7513 4.3888 2.4642 4.5695 5.0047 2.8516 5.1770 5.2313 2.1712 3.7044 2.6570 2.1724 3.2582 4.1597 3.4408 5.5947 5.0173 3.4457 5.3190 5.9537 3.9396 6.2277 6.2890
C4 1.5473 2.1294 2.5792 2.5792 2.9944 1.4160 3.5451 3.8407 1.4193 3.2972 4.3888 2.4604 4.7513 5.0047 2.4642 4.5695 5.2313 2.8516 5.1770 2.6570 2.1712 3.7044 4.1597 2.1724 3.2582 5.0173 3.4408 5.5947 5.9537 3.4457 5.3190 6.2890 3.9396 6.2277
C5 1.5473 2.1294 2.5792 2.5792 3.5451 2.9944 1.4160 3.2972 3.8407 1.4193 4.7513 4.3888 2.4604 4.5695 5.0047 2.4642 5.1770 5.2313 2.8516 3.7044 2.6570 2.1712 3.2582 4.1597 2.1724 5.5947 5.0173 3.4408 5.3190 5.9537 3.4457 6.2277 6.2890 3.9396
C6 2.6005 3.3778 1.4160 2.9944 3.5451 3.6059 3.6059 2.4370 3.6204 4.9053 1.4154 4.5918 4.9768 2.8230 4.6054 5.9868 2.4536 5.0250 6.0213 1.0870 3.7704 2.9177 3.4248 3.7788 5.3000 2.1695 5.3281 5.4033 3.9113 5.3485 6.9897 3.4403 5.9803 7.0411
C7 2.6005 3.3778 3.5451 1.4160 2.9944 3.6059 3.6059 4.9053 2.4370 3.6204 4.9768 1.4154 4.5918 5.9868 2.8230 4.6054 6.0213 2.4536 5.0250 2.9177 1.0870 3.7704 5.3000 3.4248 3.7788 5.4033 2.1695 5.3281 6.9897 3.9113 5.3485 7.0411 3.4403 5.9803
C8 2.6005 3.3778 2.9944 3.5451 1.4160 3.6059 3.6059 3.6204 4.9053 2.4370 4.5918 4.9768 1.4154 4.6054 5.9868 2.8230 5.0250 6.0213 2.4536 3.7704 2.9177 1.0870 3.7788 5.3000 3.4248 5.3281 5.4033 2.1695 5.3485 6.9897 3.9113 5.9803 7.0411 3.4403
C9 2.5547 2.6413 1.4193 3.8407 3.2972 2.4370 4.9053 3.6204 4.3840 4.3840 2.8162 6.1343 4.8563 1.4119 5.7249 5.4485 2.4490 6.4863 5.6513 3.4253 5.0094 3.3120 1.0895 4.0467 4.6734 3.9046 6.9952 5.4245 2.1691 6.3493 6.3454 3.4361 7.5362 6.6520
C10 2.5547 2.6413 3.2972 1.4193 3.8407 3.6204 2.4370 4.9053 4.3840 4.3840 4.8563 2.8162 6.1343 5.4485 1.4119 5.7249 5.6513 2.4490 6.4863 3.3120 3.4253 5.0094 4.6734 1.0895 4.0467 5.4245 3.9046 6.9952 6.3454 2.1691 6.3493 6.6520 3.4361 7.5362
C11 2.5547 2.6413 3.8407 3.2972 1.4193 4.9053 3.6204 2.4370 4.3840 4.3840 6.1343 4.8563 2.8162 5.7249 5.4485 1.4119 6.4863 5.6513 2.4490 5.0094 3.3120 3.4253 4.0467 4.6734 1.0895 6.9952 5.4245 3.9046 6.3493 6.3454 2.1691 7.5362 6.6520 3.4361
C12 3.8971 4.5433 2.4604 4.3888 4.7513 1.4154 4.9768 4.5918 2.8162 4.8563 6.1343 5.8696 5.8696 2.4422 5.7698 7.1423 1.4130 6.2276 7.0346 2.1686 5.0900 3.7211 3.9057 4.8612 6.5708 1.0884 6.5479 6.1115 3.4311 6.3881 8.1704 2.1754 7.1091 8.0019
C13 3.8971 4.5433 4.7513 2.4604 4.3888 4.5918 1.4154 4.9768 6.1343 2.8162 4.8563 5.8696 5.8696 7.1423 2.4422 5.7698 7.0346 1.4130 6.2276 3.7211 2.1686 5.0900 6.5708 3.9057 4.8612 6.1115 1.0884 6.5479 8.1704 3.4311 6.3881 8.0019 2.1754 7.1091
C14 3.8971 4.5433 4.3888 4.7513 2.4604 4.9768 4.5918 1.4154 4.8563 6.1343 2.8162 5.8696 5.8696 5.7698 7.1423 2.4422 6.2276 7.0346 1.4130 5.0900 3.7211 2.1686 4.8612 6.5708 3.9057 6.5479 6.1115 1.0884 6.3881 8.1704 3.4311 7.1091 8.0019 2.1754
C15 3.8665 4.0237 2.4642 5.0047 4.5695 2.8230 5.9868 4.6054 1.4119 5.4485 5.7249 2.4422 7.1423 5.7698 6.6969 6.6969 1.4154 7.4572 6.7214 3.9098 6.0671 4.0416 2.1680 5.0703 6.0746 3.4313 7.9653 6.1333 1.0884 7.2456 7.6252 2.1772 8.4603 7.6626
C16 3.8665 4.0237 4.5695 2.4642 5.0047 4.6054 2.8230 5.9868 5.7249 1.4119 5.4485 5.7698 2.4422 7.1423 6.6969 6.6969 6.7214 1.4154 7.4572 4.0416 3.9098 6.0671 6.0746 2.1680 5.0703 6.1333 3.4313 7.9653 7.6252 1.0884 7.2456 7.6626 2.1772 8.4603
C17 3.8665 4.0237 5.0047 4.5695 2.4642 5.9868 4.6054 2.8230 5.4485 5.7249 1.4119 7.1423 5.7698 2.4422 6.6969 6.6969 7.4572 6.7214 1.4154 6.0671 4.0416 3.9098 5.0702 6.0746 2.1680 7.9653 6.1333 3.4313 7.2456 7.6252 1.0884 8.4603 7.6626 2.1772
C18 4.3981 4.8061 2.8516 5.2313 5.1770 2.4536 6.0213 5.0250 2.4490 5.6513 6.4863 1.4130 7.0346 6.2276 1.4154 6.7214 7.4572 7.3507 7.3507 3.4338 6.1052 4.2198 3.4334 5.4228 6.9047 2.1738 7.7767 6.4518 2.1762 7.2678 8.4562 1.0881 8.2775 8.2881
C19 4.3981 4.8061 5.1770 2.8516 5.2313 5.0250 2.4536 6.0213 6.4863 2.4490 5.6513 6.2276 1.4130 7.0346 7.4572 1.4154 6.7214 7.3507 7.3507 4.2198 3.4338 6.1052 6.9047 3.4334 5.4228 6.4518 2.1738 7.7767 8.4562 2.1762 7.2678 8.2881 1.0881 8.2775
C20 4.3981 4.8061 5.2313 5.1770 2.8516 6.0213 5.0250 2.4536 5.6513 6.4863 2.4490 7.0346 6.2276 1.4130 6.7214 7.4572 1.4154 7.3507 7.3507 6.1052 4.2198 3.4338 5.4228 6.9047 3.4334 7.7767 6.4518 2.1738 7.2678 8.4562 2.1762 8.2775 8.2881 1.0881
H21 2.8132 3.7241 2.1712 2.6570 3.7044 1.0870 2.9177 3.7704 3.4253 3.3120 5.0094 2.1686 3.7211 5.0900 3.9098 4.0416 6.0671 3.4338 4.2198 6.1052 3.1386 3.1386 4.3277 3.7562 5.3918 2.4883 4.3807 5.5124 4.9982 4.8583 7.0526 4.3327 5.1192 7.1097
H22 2.8132 3.7241 3.7044 2.1712 2.6570 3.7704 1.0870 2.9177 5.0094 3.4253 3.3120 5.0900 2.1686 3.7211 6.0671 3.9098 4.0416 6.1052 3.4338 4.2198 3.1386 3.1386 5.3918 4.3277 3.7562 5.5124 2.4883 4.3807 7.0526 4.9982 4.8583 7.1097 4.3327 5.1192
H23 2.8132 3.7241 2.6570 3.7044 2.1712 2.9177 3.7704 1.0870 3.3120 5.0094 3.4253 3.7211 5.0900 2.1686 4.0416 6.0671 3.9098 4.2198 6.1052 3.4338 3.1386 3.1386 3.7562 5.3918 4.3277 4.3807 5.5124 2.4883 4.8583 7.0526 4.9982 5.1192 7.1097 4.3327
H24 2.7306 2.4442 2.1724 4.1597 3.2582 3.4248 5.3000 3.7788 1.0895 4.6734 4.0467 3.9057 6.5708 4.8612 2.1680 6.0746 5.0702 3.4334 6.9047 5.4228 4.3277 5.3918 3.7562 4.2281 4.2281 4.9941 7.4562 5.5317 2.4909 6.6676 5.8561 4.3332 7.9722 6.3914
H25 2.7306 2.4442 3.2582 2.1724 4.1597 3.7788 3.4248 5.3000 4.0467 1.0895 4.6734 4.8612 3.9057 6.5708 5.0703 2.1680 6.0746 5.4228 3.4334 6.9047 3.7562 4.3277 5.3918 4.2281 4.2281 5.5317 4.9941 7.4562 5.8561 2.4909 6.6676 6.3914 4.3332 7.9722
H26 2.7306 2.4442 4.1597 3.2582 2.1724 5.3000 3.7788 3.4248 4.6734 4.0467 1.0895 6.5708 4.8612 3.9057 6.0746 5.0703 2.1680 6.9047 5.4228 3.4334 5.3918 3.7562 4.3277 4.2281 4.2281 7.4562 5.5317 4.9941 6.6676 5.8561 2.4909 7.9722 6.3914 4.3332
H27 4.7679 5.4881 3.4408 5.0173 5.5947 2.1695 5.4033 5.3281 3.9046 5.4245 6.9952 1.0884 6.1115 6.5479 3.4313 6.1333 7.9653 2.1738 6.4518 7.7767 2.4883 5.5124 4.3807 4.9941 5.5317 7.4562 6.6822 6.6822 4.3357 6.7169 9.0096 2.5085 7.2260 8.7113
H28 4.7679 5.4881 5.5947 3.4408 5.0173 5.3281 2.1695 5.4033 6.9952 3.9046 5.4245 6.5479 1.0884 6.1115 7.9653 3.4313 6.1333 7.7767 2.1738 6.4518 4.3807 2.4883 5.5124 7.4562 4.9941 5.5317 6.6822 6.6822 9.0096 4.3357 6.7169 8.7113 2.5085 7.2260
H29 4.7679 5.4881 5.0173 5.5947 3.4408 5.4033 5.3281 2.1695 5.4245 6.9952 3.9046 6.1115 6.5479 1.0884 6.1333 7.9653 3.4313 6.4518 7.7767 2.1738 5.5124 4.3807 2.4883 5.5317 7.4562 4.9941 6.6822 6.6822 6.7169 9.0096 4.3357 7.2260 8.7113 2.5085
H30 4.7235 4.7138 3.4457 5.9537 5.3190 3.9113 6.9897 5.3485 2.1691 6.3454 6.3493 3.4311 8.1704 6.3881 1.0884 7.6252 7.2456 2.1762 8.4562 7.2678 4.9982 7.0526 4.8583 2.4909 5.8561 6.6676 4.3357 9.0096 6.7169 8.1168 8.1168 2.5108 9.4642 8.1512
H31 4.7235 4.7138 5.3190 3.4457 5.9537 5.3485 3.9113 6.9897 6.3493 2.1691 6.3454 6.3881 3.4311 8.1704 7.2456 1.0884 7.6252 7.2678 2.1762 8.4562 4.8583 4.9982 7.0526 6.6676 2.4909 5.8561 6.7169 4.3357 9.0096 8.1168 8.1168 8.1512 2.5108 9.4642
H32 4.7235 4.7138 5.9537 5.3190 3.4457 6.9897 5.3485 3.9113 6.3454 6.3493 2.1691 8.1704 6.3881 3.4311 7.6252 7.2456 1.0884 8.4562 7.2678 2.1762 7.0526 4.8583 4.9982 5.8561 6.6676 2.4909 9.0096 6.7169 4.3357 8.1168 8.1168 9.4642 8.1512 2.5108
H33 5.4860 5.8710 3.9396 6.2890 6.2277 3.4403 7.0411 5.9803 3.4361 6.6520 7.5362 2.1754 8.0019 7.1091 2.1772 7.6626 8.4603 1.0881 8.2881 8.2775 4.3327 7.1097 5.1192 4.3332 6.3914 7.9722 2.5085 8.7113 7.2260 2.5108 8.1512 9.4642 9.1721 9.1721
H34 5.4860 5.8710 6.2277 3.9396 6.2890 5.9803 3.4403 7.0411 7.5362 3.4361 6.6520 7.1091 2.1754 8.0019 8.4603 2.1772 7.6626 8.2775 1.0881 8.2881 5.1192 4.3327 7.1097 7.9722 4.3332 6.3914 7.2260 2.5085 8.7113 9.4642 2.5108 8.1512 9.1721 9.1721
H35 5.4860 5.8710 6.2890 6.2277 3.9396 7.0411 5.9803 3.4403 6.6520 7.5362 3.4361 8.0019 7.1091 2.1754 7.6626 8.4603 2.1772 8.2881 8.2775 1.0881 7.1097 5.1192 4.3327 6.3914 7.9722 4.3332 8.7113 7.2260 2.5085 8.1512 9.4642 2.5108 9.1721 9.1721
Maximum atom distance is 9.4642Å 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 122.637 C1 C3 C9 118.824
C1 C4 C7 122.637 C1 C4 C10 118.824
C1 C5 C8 122.637 C1 C5 C11 118.824
C3 C1 C4 112.905 C3 C1 C5 112.905
C3 C6 C12 120.682 C3 C9 C15 121.001
C4 C1 C5 112.905 C4 C7 C13 120.682
C4 C10 C16 121.001 C5 C8 C14 120.682
C5 C11 C17 121.001 C6 C3 C9 118.525
C6 C12 C18 120.334 C7 C4 C10 118.525
C7 C13 C19 120.334 C8 C5 C11 118.525
C8 C14 C20 120.334 C9 C15 C18 120.043
C10 C16 C19 120.043 C11 C17 C20 120.043
C12 C18 C15 119.414 C13 C19 C16 119.414
C14 C20 C17 119.414
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 105.770 H2 C1 C4 105.770
H2 C1 C5 105.770 C3 C6 H21 119.749
C3 C9 H24 119.395 C4 C7 H22 119.749
C4 C10 H25 119.395 C5 C8 H23 119.749
C5 C11 H26 119.395 C6 C12 H27 119.537
C7 C13 H28 119.537 C8 C14 H29 119.537
C9 C15 H30 119.793 C10 C16 H31 119.793
C11 C17 H32 119.793 C12 C5 H21 26.164
C12 C18 H33 120.310 C13 C7 H22 119.566
C13 C19 H34 120.310 C14 C8 H23 119.566
C14 C20 H35 120.310 C15 C9 H24 119.603
C15 C18 H33 120.276 C16 C10 H25 119.604
C16 C19 H34 120.276 C17 C11 H26 119.603
C17 C20 H35 120.276 C18 C12 H27 120.129
C18 C15 H30 120.164 C19 C13 H28 120.129
C19 C16 H31 120.164 C20 C14 H29 120.129
C20 C17 H32 120.164

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