CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C3	¹A

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-732.626027
Energy at 298.15K
HF Energy	-732.626027
Nuclear repulsion energy	1282.788500

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBE1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3252	3108	4.55
2	A	3241	3098	27.75
3	A	3231	3088	28.76
4	A	3220	3078	0.03
5	A	3210	3069	5.16
6	A	3040	2906	10.16
7	A	1693	1618	0.00
8	A	1666	1593	3.21
9	A	1563	1494	1.60
10	A	1514	1448	14.08
11	A	1401	1339	0.54
12	A	1380	1319	1.99
13	A	1243	1188	0.47
14	A	1225	1171	0.05
15	A	1219	1165	0.01
16	A	1137	1087	12.59
17	A	1079	1031	0.14
18	A	1045	999	0.00
19	A	1044	998	0.09
20	A	1017	973	0.01
21	A	971	928	1.34
22	A	893	853	0.00
23	A	859	821	5.31
24	A	767	734	29.94
25	A	738	705	33.87
26	A	693	662	5.44
27	A	651	623	0.51
28	A	489	467	3.10
29	A	428	409	0.02
30	A	277	265	0.08
31	A	220	210	0.52
32	A	90	86	0.26
33	A	44	42	0.00
34	E	3251	3108	30.14
34	E	3251	3108	30.13
35	E	3240	3097	22.08
35	E	3240	3097	22.11
36	E	3230	3088	10.15
36	E	3230	3088	10.15
37	E	3219	3077	0.16
37	E	3219	3077	0.16
38	E	3210	3069	6.28
38	E	3210	3069	6.29
39	E	1688	1613	11.40
39	E	1688	1613	11.40
40	E	1671	1597	0.30
40	E	1671	1597	0.30
41	E	1563	1494	29.51
41	E	1563	1494	29.51
42	E	1521	1454	5.48
42	E	1521	1454	5.48
43	E	1412	1350	0.58
43	E	1412	1350	0.58
44	E	1400	1338	0.66
44	E	1400	1338	0.66
45	E	1313	1255	1.83
45	E	1313	1255	1.83
46	E	1253	1197	0.27
46	E	1253	1197	0.27
47	E	1240	1185	2.50
47	E	1240	1185	2.50
48	E	1224	1170	0.07
48	E	1224	1170	0.07
49	E	1132	1082	0.78
49	E	1132	1082	0.78
50	E	1080	1033	9.86
50	E	1080	1033	9.86
51	E	1046	1000	1.14
51	E	1046	1000	1.14
52	E	1043	997	0.15
52	E	1043	997	0.15
53	E	1015	971	0.05
53	E	1015	971	0.05
54	E	968	926	2.30
54	E	968	926	2.30
55	E	900	861	0.82
55	E	900	861	0.82
56	E	889	850	0.01
56	E	889	850	0.01
57	E	796	760	25.74
57	E	796	760	25.74
58	E	737	704	48.35
58	E	737	704	48.36
59	E	655	626	3.14
59	E	655	626	3.14
60	E	637	609	14.67
60	E	637	609	14.67
61	E	518	495	4.96
61	E	518	495	4.96
62	E	424	405	0.21
62	E	424	405	0.21
63	E	307	294	0.63
63	E	307	294	0.63
64	E	237	227	0.72
64	E	237	227	0.72
65	E	65	62	0.14
65	E	65	62	0.14
66	E	28	27	0.05
66	E	28	27	0.05

Unscaled Zero Point Vibrational Energy (zpe) 65179.0 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 62304.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31G

A	B	C
0.01297	0.01297	0.00756

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.755
H2	0.000	0.000	1.855
C3	0.000	1.467	0.333
C4	1.270	-0.733	0.333
C5	-1.270	-0.733	0.333
C6	0.708	1.930	-0.781
C7	1.317	-1.579	-0.781
C8	-2.026	-0.352	-0.781
C9	-0.762	2.383	1.073
C10	2.444	-0.532	1.073
C11	-1.683	-1.851	1.073
C12	0.653	3.277	-1.149
C13	2.512	-2.204	-1.149
C14	-3.165	-1.073	-1.149
C15	-0.816	3.727	0.711
C16	3.636	-1.157	0.711
C17	-2.820	-2.571	0.711
C18	-0.108	4.180	-0.405
C19	3.674	-1.996	-0.405
C20	-3.566	-2.183	-0.405
H21	1.314	1.237	-1.355
H22	0.414	-1.757	-1.355
H23	-1.728	0.520	-1.355
H24	-1.320	2.033	1.938
H25	2.420	0.126	1.938
H26	-1.101	-2.159	1.938
H27	1.210	3.620	-2.015
H28	2.530	-2.858	-2.015
H29	-3.740	-0.762	-2.015
H30	-1.408	4.422	1.298
H31	4.533	-0.991	1.298
H32	-3.125	-3.430	1.298
H33	-0.147	5.226	-0.689
H34	4.599	-2.486	-0.689
H35	-4.453	-2.740	-0.689

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		1.1006	1.5260	1.5260	1.5260	2.5665	2.5665	2.5665	2.5217	2.5217	2.5217	3.8458	3.8458	3.8458	3.8157	3.8157	3.8157	4.3389	4.3389	4.3389	2.7767	2.7767	2.7767	2.6970	2.6970	2.6970	4.7161	4.7161	4.7161	4.6723	4.6723	4.6723	5.4240	5.4240	5.4240
H2	1.1006		2.1137	2.1137	2.1137	3.3435	3.3435	3.3435	2.6209	2.6209	2.6209	4.4934	4.4934	4.4934	3.9834	3.9834	3.9834	4.7529	4.7529	4.7529	3.6832	3.6832	3.6832	2.4250	2.4250	2.4250	5.4359	5.4359	5.4359	4.6738	4.6738	4.6738	5.8146	5.8146	5.8146
C3	1.5260	2.1137		2.5403	2.5403	1.3996	3.5002	2.9414	1.4026	3.2428	3.7929	2.4292	4.6882	4.3200	2.4328	4.4992	4.9387	2.8137	5.1022	5.1557	2.1522	3.6624	2.5952	2.1535	3.1983	4.1151	3.4083	5.5335	4.9469	3.4128	5.2464	5.8889	3.8989	6.1502	6.2104
C4	1.5260	2.1137	2.5403		2.5403	2.9414	1.3996	3.5002	3.7929	1.4026	3.2428	4.3200	2.4292	4.6882	4.9387	2.4328	4.4992	5.1557	2.8137	5.1022	2.5952	2.1522	3.6624	4.1151	2.1535	3.1983	4.9469	3.4083	5.5335	5.8889	3.4128	5.2464	6.2104	3.8989	6.1502
C5	1.5260	2.1137	2.5403	2.5403		3.5002	2.9414	1.3996	3.2428	3.7929	1.4026	4.6882	4.3200	2.4292	4.4993	4.9387	2.4328	5.1022	5.1557	2.8137	3.6624	2.5952	2.1522	3.1983	4.1151	2.1535	5.5335	4.9469	3.4083	5.2464	5.8889	3.4128	6.1502	6.2104	3.8989
C6	2.5665	3.3435	1.3996	2.9414	3.5002		3.5614	3.5614	2.4096	3.5375	4.8431	1.3974	4.5255	4.9150	2.7892	4.5082	5.9101	2.4223	4.9347	5.9439	1.0852	3.7430	2.8734	3.3939	3.6849	5.2337	2.1517	5.2697	5.3445	3.8746	5.2432	6.9107	3.4064	5.8867	6.9613
C7	2.5665	3.3435	3.5002	1.3996	2.9414	3.5614		3.5614	4.8431	2.4096	3.5375	4.9150	1.3974	4.5255	5.9101	2.7892	4.5082	5.9439	2.4223	4.9347	2.8734	1.0852	3.7430	5.2337	3.3939	3.6849	5.3445	2.1517	5.2697	6.9108	3.8746	5.2432	6.9613	3.4064	5.8867
C8	2.5665	3.3435	2.9414	3.5002	1.3996	3.5614	3.5614		3.5375	4.8431	2.4096	4.5255	4.9150	1.3974	4.5082	5.9101	2.7892	4.9347	5.9439	2.4223	3.7430	2.8735	1.0852	3.6849	5.2337	3.3939	5.2697	5.3445	2.1517	5.2432	6.9108	3.8746	5.8867	6.9613	3.4064
C9	2.5217	2.6209	1.4026	3.7929	3.2428	2.4096	4.8431	3.5375		4.3328	4.3328	2.7819	6.0575	4.7597	1.3935	5.6567	5.3759	2.4171	6.4058	5.5584	3.3946	4.9413	3.2099	1.0869	3.9955	4.6359	3.8674	6.9168	5.3197	2.1508	6.2829	6.2792	3.4016	7.4536	6.5553
C10	2.5217	2.6209	3.2428	1.4026	3.7929	3.5375	2.4096	4.8431	4.3328		4.3328	4.7597	2.7819	6.0575	5.3759	1.3935	5.6567	5.5584	2.4171	6.4058	3.2099	3.3946	4.9413	4.6359	1.0869	3.9955	5.3197	3.8674	6.9168	6.2792	2.1508	6.2829	6.5553	3.4016	7.4536
C11	2.5217	2.6209	3.7929	3.2428	1.4026	4.8431	3.5375	2.4096	4.3328	4.3328		6.0575	4.7597	2.7819	5.6567	5.3759	1.3935	6.4058	5.5584	2.4171	4.9413	3.2099	3.3946	3.9955	4.6359	1.0869	6.9168	5.3197	3.8674	6.2829	6.2792	2.1508	7.4536	6.5553	3.4016
C12	3.8458	4.4934	2.4292	4.3200	4.6882	1.3974	4.9150	4.5255	2.7819	4.7597	6.0575		5.7881	5.7881	2.4120	5.6582	7.0507	1.3948	6.1228	6.9403	2.1550	5.0440	3.6492	3.8688	4.7518	6.4930	1.0855	6.4746	6.0308	3.3979	6.2664	8.0781	2.1561	7.0004	7.9050
C13	3.8458	4.4934	4.6882	2.4292	4.3200	4.5255	1.3974	4.9150	6.0575	2.7819	4.7597	5.7881		5.7881	7.0507	2.4120	5.6582	6.9403	1.3948	6.1228	3.6492	2.1550	5.0440	6.4930	3.8688	4.7518	6.0308	1.0855	6.4746	8.0781	3.3979	6.2664	7.9050	2.1561	7.0004
C14	3.8458	4.4934	4.3200	4.6882	2.4292	4.9150	4.5255	1.3974	4.7597	6.0575	2.7819	5.7881	5.7881		5.6582	7.0507	2.4120	6.1228	6.9403	1.3948	5.0440	3.6492	2.1550	4.7518	6.4930	3.8688	6.4746	6.0308	1.0855	6.2664	8.0781	3.3979	7.0004	7.9050	2.1561
C15	3.8157	3.9834	2.4328	4.9387	4.4993	2.7892	5.9101	4.5082	1.3935	5.3759	5.6567	2.4120	7.0507	5.6582		6.6085	6.6085	1.3971	7.3595	6.6133	3.8743	5.9878	3.9225	2.1518	4.9947	6.0196	3.3979	7.8736	6.0110	1.0855	7.1574	7.5435	2.1577	8.3603	7.5503
C16	3.8157	3.9834	4.4992	2.4328	4.9387	4.5082	2.7892	5.9101	5.6567	1.3935	5.3759	5.6582	2.4120	7.0507	6.6085		6.6085	6.6133	1.3971	7.3595	3.9225	3.8743	5.9878	6.0196	2.1518	4.9947	6.0110	3.3979	7.8736	7.5435	1.0855	7.1574	7.5503	2.1577	8.3603
C17	3.8157	3.9834	4.9387	4.4992	2.4328	5.9101	4.5082	2.7892	5.3759	5.6567	1.3935	7.0507	5.6582	2.4120	6.6085	6.6085		7.3595	6.6133	1.3971	5.9878	3.9225	3.8743	4.9947	6.0196	2.1518	7.8736	6.0110	3.3979	7.1574	7.5435	1.0855	8.3603	7.5503	2.1577
C18	4.3389	4.7529	2.8137	5.1557	5.1022	2.4223	5.9439	4.9347	2.4171	5.5584	6.4058	1.3948	6.9403	6.1228	1.3971	6.6133	7.3595		7.2416	7.2416	3.4038	6.0345	4.1136	3.4012	5.3208	6.8306	2.1542	7.6864	6.3409	2.1568	7.1542	8.3617	1.0852	8.1653	8.1755
C19	4.3389	4.7529	5.1022	2.8137	5.1557	4.9347	2.4223	5.9439	6.4058	2.4171	5.5584	6.1228	1.3948	6.9403	7.3595	1.3971	6.6133	7.2416		7.2416	4.1136	3.4038	6.0345	6.8306	3.4012	5.3208	6.3409	2.1542	7.6864	8.3617	2.1568	7.1542	8.1755	1.0852	8.1653
C20	4.3389	4.7529	5.1557	5.1022	2.8137	5.9439	4.9347	2.4223	5.5584	6.4058	2.4171	6.9403	6.1228	1.3948	6.6133	7.3595	1.3971	7.2416	7.2416		6.0345	4.1136	3.4038	5.3208	6.8306	3.4012	7.6864	6.3409	2.1542	7.1542	8.3617	2.1568	8.1653	8.1755	1.0852
H21	2.7767	3.6832	2.1522	2.5952	3.6624	1.0852	2.8734	3.7430	3.3946	3.2099	4.9413	2.1550	3.6492	5.0440	3.8743	3.9225	5.9878	3.4038	4.1136	6.0345		3.1261	3.1261	4.2917	3.6473	5.3116	2.4753	4.3223	5.4756	4.9597	4.7296	6.9668	4.3005	5.0096	7.0371
H22	2.7767	3.6832	3.6624	2.1522	2.5952	3.7430	1.0852	2.8735	4.9413	3.3946	3.2099	5.0440	2.1550	3.6492	5.9878	3.8743	3.9225	6.0345	3.4038	4.1136	3.1261		3.1261	5.3116	4.2917	3.6473	5.4756	2.4753	4.3223	6.9668	4.9597	4.7296	7.0371	4.3005	5.0096
H23	2.7767	3.6832	2.5952	3.6624	2.1522	2.8734	3.7430	1.0852	3.2099	4.9413	3.3946	3.6492	5.0440	2.1550	3.9225	5.9878	3.8743	4.1136	6.0345	3.4038	3.1261	3.1261		3.6473	5.3116	4.2917	4.3223	5.4756	2.4753	4.7296	6.9668	4.9597	5.0096	7.0371	4.3005
H24	2.6970	2.4250	2.1535	4.1151	3.1983	3.3939	5.2337	3.6849	1.0869	4.6359	3.9955	3.8688	6.4930	4.7518	2.1518	6.0196	4.9947	3.4012	6.8306	5.3208	4.2917	5.3116	3.6473		4.1978	4.1978	4.9543	7.3735	5.4127	2.4747	6.6191	5.7892	4.2985	7.8967	6.2848
H25	2.6970	2.4250	3.1983	2.1535	4.1151	3.6849	3.3939	5.2337	3.9955	1.0869	4.6359	4.7518	3.8688	6.4930	4.9947	2.1518	6.0196	5.3208	3.4012	6.8306	3.6473	4.2917	5.3116	4.1978		4.1978	5.4127	4.9543	7.3735	5.7892	2.4747	6.6191	6.2848	4.2985	7.8967
H26	2.6970	2.4250	4.1151	3.1983	2.1535	5.2337	3.6849	3.3939	4.6359	3.9955	1.0869	6.4930	4.7518	3.8688	6.0196	4.9947	2.1518	6.8306	5.3208	3.4012	5.3116	3.6473	4.2917	4.1978	4.1978		7.3735	5.4127	4.9543	6.6191	5.7892	2.4747	7.8967	6.2848	4.2985
H27	4.7161	5.4359	3.4083	4.9469	5.5335	2.1517	5.3445	5.2697	3.8674	5.3197	6.9168	1.0855	6.0308	6.4746	3.3979	6.0110	7.8736	2.1542	6.3409	7.6864	2.4753	5.4756	4.3223	4.9543	5.4127	7.3735		6.6118	6.6118	4.2982	6.5795	8.9155	2.4853	7.1089	8.6187
H28	4.7161	5.4359	5.5335	3.4083	4.9469	5.2697	2.1517	5.3445	6.9168	3.8674	5.3197	6.4746	1.0855	6.0308	7.8736	3.3979	6.0110	7.6864	2.1542	6.3409	4.3223	2.4753	5.4756	7.3735	4.9543	5.4127	6.6118		6.6118	8.9155	4.2982	6.5795	8.6187	2.4853	7.1089
H29	4.7161	5.4359	4.9469	5.5335	3.4083	5.3445	5.2697	2.1517	5.3197	6.9168	3.8674	6.0308	6.4746	1.0855	6.0110	7.8736	3.3979	6.3409	7.6864	2.1542	5.4756	4.3223	2.4753	5.4127	7.3735	4.9543	6.6118	6.6118		6.5795	8.9155	4.2982	7.1089	8.6187	2.4853
H30	4.6723	4.6738	3.4128	5.8889	5.2464	3.8746	6.9108	5.2432	2.1508	6.2792	6.2829	3.3979	8.0781	6.2664	1.0855	7.5435	7.1574	2.1568	8.3617	7.1542	4.9597	6.9668	4.7296	2.4747	5.7892	6.6191	4.2982	8.9155	6.5795		8.0376	8.0376	2.4878	9.3681	8.0319
H31	4.6723	4.6738	5.2464	3.4128	5.8889	5.2432	3.8746	6.9108	6.2829	2.1508	6.2792	6.2664	3.3979	8.0781	7.1574	1.0855	7.5435	7.1542	2.1568	8.3617	4.7296	4.9597	6.9668	6.6191	2.4747	5.7892	6.5795	4.2982	8.9155	8.0376		8.0376	8.0319	2.4878	9.3681
H32	4.6723	4.6738	5.8889	5.2464	3.4128	6.9107	5.2432	3.8746	6.2792	6.2829	2.1508	8.0781	6.2664	3.3979	7.5435	7.1574	1.0855	8.3617	7.1542	2.1568	6.9668	4.7296	4.9597	5.7892	6.6191	2.4747	8.9155	6.5795	4.2982	8.0376	8.0376		9.3681	8.0319	2.4878
H33	5.4240	5.8146	3.8989	6.2104	6.1502	3.4064	6.9613	5.8867	3.4016	6.5553	7.4536	2.1561	7.9050	7.0004	2.1577	7.5503	8.3603	1.0852	8.1755	8.1653	4.3005	7.0371	5.0096	4.2985	6.2848	7.8967	2.4853	8.6187	7.1089	2.4878	8.0319	9.3681		9.0558	9.0558
H34	5.4240	5.8146	6.1502	3.8989	6.2104	5.8867	3.4064	6.9613	7.4536	3.4016	6.5553	7.0004	2.1561	7.9050	8.3603	2.1577	7.5503	8.1653	1.0852	8.1755	5.0096	4.3005	7.0371	7.8967	4.2985	6.2848	7.1089	2.4853	8.6187	9.3681	2.4878	8.0319	9.0558		9.0558
H35	5.4240	5.8146	6.2104	6.1502	3.8989	6.9613	5.8867	3.4064	6.5553	7.4536	3.4016	7.9050	7.0004	2.1561	7.5503	8.3603	2.1577	8.1755	8.1653	1.0852	7.0371	5.0096	4.3005	6.2848	7.8967	4.2985	8.6187	7.1089	2.4853	8.0319	9.3681	2.4878	9.0558	9.0558

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.567	C1	C3	C9	118.813
C1	C4	C7	122.567	C1	C4	C10	118.813
C1	C5	C8	122.567	C1	C5	C11	118.813
H2	C1	C3	106.033	H2	C1	C4	106.033
H2	C1	C5	106.033	C3	C1	C4	112.680
C3	C1	C5	112.680	C3	C6	C12	120.565
C3	C6	H21	119.492	C3	C9	C15	120.929
C3	C9	H24	119.230	C4	C1	C5	112.680
C4	C7	C13	120.565	C4	C7	H22	119.492
C4	C10	C16	120.929	C4	C10	H25	119.230
C5	C8	C14	120.565	C5	C8	H23	119.492
C5	C11	C17	120.929	C5	C11	H26	119.230
C6	C3	C9	118.606	C6	C12	C18	120.340
C6	C12	H27	119.606	C7	C4	C10	118.606
C7	C13	C19	120.340	C7	C13	H28	119.606
C8	C5	C11	118.606	C8	C14	C20	120.340
C8	C14	H29	119.606	C9	C15	C18	120.035
C9	C15	H30	119.854	C10	C16	C19	120.035
C10	C16	H31	119.854	C11	C17	C20	120.035
C11	C17	H32	119.854	C12	C5	H21	26.440
C12	C18	C15	119.525	C12	C18	H33	120.256
C13	C7	H22	119.939	C13	C19	C16	119.525
C13	C19	H34	120.256	C14	C8	H23	119.939
C14	C20	C17	119.525	C14	C20	H35	120.256
C15	C9	H24	119.840	C15	C18	H33	120.219
C16	C10	H25	119.840	C16	C19	H34	120.219
C17	C11	H26	119.840	C17	C20	H35	120.219
C18	C12	H27	120.054	C18	C15	H30	120.111
C19	C13	H28	120.054	C19	C16	H31	120.111
C20	C14	H29	120.054	C20	C17	H32	120.111

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.385
2	H	0.184
3	C	0.067
4	C	0.067
5	C	0.067
6	C	-0.177
7	C	-0.177
8	C	-0.177
9	C	-0.167
10	C	-0.167
11	C	-0.167
12	C	-0.178
13	C	-0.178
14	C	-0.178
15	C	-0.174
16	C	-0.174
17	C	-0.174
18	C	-0.163
19	C	-0.163
20	C	-0.163
21	H	0.185
22	H	0.185
23	H	0.185
24	H	0.170
25	H	0.170
26	H	0.170
27	H	0.168
28	H	0.168
29	H	0.168
30	H	0.168
31	H	0.168
32	H	0.168
33	H	0.167
34	H	0.167
35	H	0.167

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.054	0.054
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-104.789	0.000	0.000
y	0.000	-104.789	0.000
z	0.000	0.000	-104.304

Traceless
	x	y	z
x	-0.243	0.000	0.000
y	0.000	-0.243	0.000
z	0.000	0.000	0.486

Polar
3z²-r²	0.971
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	28.893	0.000	0.000
y	0.000	28.894	0.000
z	0.000	0.000	22.038

<r²> (average value of r²) Å²

<r²>	1400.035
(<r²>)^1/2	37.417

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: PBE1PBE/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C19H16 (Triphenylmethane)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)