CCCBDB calculation results Page

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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-732.295350
Energy at 298.15K	-732.279332
HF Energy	-728.809736
Nuclear repulsion energy	1284.600400

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3381	3381	15.69	357.48	0.00	0.00
2	A	3370	3370	4.55	352.88	0.01	0.02
3	A	3355	3355	69.40	6.33	0.02	0.05
4	A	3343	3343	0.02	109.89	0.57	0.73
5	A	3334	3334	4.30	3.47	0.03	0.06
6	A	3203	3203	12.94	35.59	0.12	0.21
7	A	1808	1808	0.00	35.56	0.37	0.54
8	A	1777	1777	4.75	4.15	0.67	0.80
9	A	1659	1659	1.41	0.21	0.13	0.23
10	A	1601	1601	16.55	0.45	0.19	0.32
11	A	1466	1466	2.31	1.19	0.14	0.24
12	A	1326	1326	0.02	5.04	0.06	0.11
13	A	1300	1300	0.30	4.44	0.55	0.71
14	A	1269	1269	0.13	17.35	0.02	0.03
15	A	1209	1209	2.19	0.71	0.30	0.47
16	A	1180	1180	5.47	0.71	0.03	0.07
17	A	1127	1127	0.08	32.79	0.00	0.01
18	A	1108	1108	0.04	0.26	0.04	0.07
19	A	1089	1089	0.04	12.62	0.02	0.04
20	A	1085	1085	0.00	65.22	0.01	0.02
21	A	1036	1036	1.15	0.40	0.31	0.48
22	A	953	953	0.00	5.22	0.73	0.85
23	A	903	903	5.28	6.76	0.00	0.00
24	A	808	808	39.80	7.23	0.00	0.00
25	A	775	775	12.62	0.70	0.03	0.06
26	A	722	722	2.42	2.84	0.03	0.06
27	A	675	675	0.48	1.80	0.74	0.85
28	A	520	520	2.24	0.06	0.22	0.36
29	A	456	456	0.01	0.17	0.25	0.40
30	A	285	285	0.07	4.43	0.02	0.05
31	A	232	232	0.38	1.00	0.53	0.70
32	A	94	94	0.24	0.83	0.57	0.73
33	A	52	52	0.00	13.10	0.75	0.86
34	E	3380	3380	5.92	58.57	0.75	0.86
34	E	3380	3380	5.92	58.57	0.75	0.86
35	E	3369	3369	63.06	69.36	0.75	0.86
35	E	3369	3369	63.06	69.36	0.75	0.86
36	E	3355	3355	18.07	121.91	0.75	0.86
36	E	3355	3355	18.07	121.91	0.75	0.86
37	E	3343	3343	1.92	98.88	0.75	0.86
37	E	3343	3343	1.92	98.88	0.75	0.86
38	E	3333	3333	6.82	37.75	0.75	0.86
38	E	3333	3333	6.82	37.75	0.75	0.86
39	E	1804	1804	12.59	30.71	0.75	0.86
39	E	1804	1804	12.59	30.71	0.75	0.86
40	E	1781	1781	0.61	11.64	0.75	0.86
40	E	1781	1781	0.61	11.64	0.75	0.86
41	E	1661	1661	25.69	0.89	0.75	0.86
41	E	1661	1661	25.69	0.89	0.75	0.86
42	E	1611	1611	9.33	0.93	0.75	0.86
42	E	1611	1611	9.33	0.93	0.75	0.86
43	E	1489	1489	1.40	1.32	0.75	0.86
43	E	1489	1489	1.40	1.32	0.75	0.86
44	E	1423	1423	7.50	8.97	0.75	0.86
44	E	1423	1423	7.50	8.97	0.75	0.86
45	E	1343	1343	0.99	3.14	0.75	0.86
45	E	1343	1343	0.99	3.14	0.75	0.86
46	E	1299	1299	1.21	6.63	0.75	0.86
46	E	1299	1299	1.21	6.63	0.75	0.86
47	E	1293	1293	0.01	5.55	0.75	0.86
47	E	1293	1293	0.01	5.55	0.75	0.86
48	E	1204	1204	0.74	4.37	0.75	0.86
48	E	1204	1204	0.74	4.37	0.75	0.86
49	E	1181	1181	0.51	0.20	0.75	0.86
49	E	1181	1181	0.51	0.20	0.75	0.86
50	E	1130	1130	4.70	3.44	0.75	0.86
50	E	1130	1130	4.70	3.44	0.75	0.86
51	E	1107	1107	0.08	0.13	0.75	0.86
51	E	1107	1107	0.08	0.13	0.75	0.86
52	E	1087	1087	0.71	3.54	0.75	0.86
52	E	1087	1087	0.71	3.54	0.75	0.86
53	E	1085	1085	0.58	5.46	0.75	0.86
53	E	1085	1085	0.58	5.46	0.75	0.86
54	E	1034	1034	2.04	0.91	0.75	0.86
54	E	1034	1034	2.04	0.91	0.75	0.86
55	E	951	951	0.11	0.95	0.75	0.86
55	E	951	951	0.11	0.95	0.75	0.86
56	E	942	942	1.23	5.12	0.75	0.86
56	E	942	942	1.23	5.12	0.75	0.86
57	E	841	841	31.39	1.58	0.75	0.86
57	E	841	841	31.39	1.58	0.75	0.86
58	E	777	777	34.39	1.54	0.75	0.86
58	E	777	777	34.39	1.54	0.75	0.86
59	E	678	678	3.66	5.79	0.75	0.86
59	E	678	678	3.66	5.79	0.75	0.86
60	E	663	663	14.26	5.31	0.75	0.86
60	E	663	663	14.26	5.31	0.75	0.86
61	E	546	546	2.35	0.38	0.75	0.86
61	E	546	546	2.35	0.38	0.75	0.86
62	E	452	452	0.18	0.08	0.75	0.86
62	E	452	452	0.18	0.08	0.75	0.86
63	E	320	320	0.34	0.82	0.75	0.86
63	E	320	320	0.34	0.82	0.75	0.86
64	E	253	253	0.55	5.08	0.75	0.86
64	E	253	253	0.55	5.08	0.75	0.86
65	E	70	70	0.09	7.09	0.75	0.86
65	E	70	70	0.09	7.09	0.75	0.86
66	E	30	30	0.05	5.87	0.75	0.86
66	E	30	30	0.05	5.87	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 68081.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 68081.3 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 CBS-Q

A	B	C
0.01303	0.01303	0.00765

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

Geometric Data calculated at CBS-Q

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.718
H2	0.000	0.000	1.806
C3	0.000	1.476	0.307
C4	1.278	-0.738	0.307
C5	-1.278	-0.738	0.307
C6	0.687	1.954	-0.803
C7	1.349	-1.572	-0.803
C8	-2.035	-0.382	-0.803
C9	-0.734	2.383	1.070
C10	2.431	-0.556	1.070
C11	-1.697	-1.827	1.070
C12	0.637	3.300	-1.144
C13	2.539	-2.202	-1.144
C14	-3.177	-1.098	-1.144
C15	-0.782	3.726	0.736
C16	3.618	-1.185	0.736
C17	-2.835	-2.540	0.736
C18	-0.095	4.191	-0.377
C19	3.677	-2.013	-0.377
C20	-3.582	-2.178	-0.377
H21	1.272	1.280	-1.404
H22	0.472	-1.741	-1.404
H23	-1.744	0.462	-1.404
H24	-1.275	2.032	1.935
H25	2.397	0.089	1.935
H26	-1.122	-2.120	1.935
H27	1.179	3.649	-2.008
H28	2.571	-2.846	-2.008
H29	-3.750	-0.804	-2.008
H30	-1.354	4.409	1.344
H31	4.495	-1.032	1.344
H32	-3.141	-3.376	1.344
H33	-0.128	5.236	-0.640
H34	4.599	-2.507	-0.640
H35	-4.470	-2.729	-0.640

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		1.0878	1.5320	1.5320	1.5320	2.5696	2.5696	2.5696	2.5182	2.5182	2.5182	3.8425	3.8425	3.8425	3.8069	3.8069	3.8069	4.3327	4.3327	4.3327	2.7859	2.7859	2.7859	2.6898	2.6898	2.6898	4.7055	4.7055	4.7055	4.6539	4.6539	4.6539	5.4106	5.4106	5.4106
H2	1.0878		2.1036	2.1036	2.1036	3.3309	3.3309	3.3309	2.5998	2.5998	2.5998	4.4720	4.4720	4.4720	3.9544	3.9544	3.9544	4.7265	4.7265	4.7265	3.6827	3.6827	3.6827	2.4024	2.4024	2.4024	5.4089	5.4089	5.4089	4.6348	4.6348	4.6348	5.7804	5.7804	5.7804
C3	1.5320	2.1036		2.5560	2.5560	1.3898	3.5124	2.9708	1.3943	3.2588	3.7907	2.4164	4.6989	4.3383	2.4203	4.5113	4.9347	2.8016	5.1147	5.1619	2.1412	3.6744	2.6455	2.1414	3.2127	4.1038	3.3874	5.5357	4.9616	3.3925	5.2504	5.8725	3.8796	6.1566	6.2096
C4	1.5320	2.1036	2.5560		2.5560	2.9708	1.3898	3.5124	3.7907	1.3943	3.2588	4.3383	2.4164	4.6989	4.9347	2.4203	4.5113	5.1619	2.8016	5.1147	2.6455	2.1412	3.6744	4.1038	2.1414	3.2127	4.9616	3.3874	5.5357	5.8725	3.3925	5.2504	6.2096	3.8796	6.1566
C5	1.5320	2.1036	2.5560	2.5560		3.5124	2.9708	1.3898	3.2588	3.7907	1.3943	4.6989	4.3383	2.4164	4.5113	4.9347	2.4203	5.1147	5.1619	2.8016	3.6744	2.6455	2.1412	3.2127	4.1038	2.1414	5.5357	4.9616	3.3874	5.2504	5.8725	3.3925	6.1566	6.2096	3.8796
C6	2.5696	3.3309	1.3898	2.9708	3.5124		3.5871	3.5871	2.3895	3.5846	4.8461	1.3898	4.5629	4.9354	2.7685	4.5618	5.9135	2.4076	4.9858	5.9558	1.0765	3.7500	2.9152	3.3690	3.7281	5.2312	2.1378	5.2951	5.3612	3.8467	5.2937	6.9046	3.3857	5.9350	6.9679
C7	2.5696	3.3309	3.5124	1.3898	2.9708	3.5871		3.5871	4.8461	2.3895	3.5846	4.9354	1.3898	4.5629	5.9135	2.7685	4.5618	5.9558	2.4076	4.9858	2.9152	1.0765	3.7500	5.2312	3.3690	3.7281	5.3612	2.1378	5.2951	6.9046	3.8467	5.2937	6.9679	3.3857	5.9350
C8	2.5696	3.3309	2.9708	3.5124	1.3898	3.5871	3.5871		3.5846	4.8461	2.3895	4.5629	4.9354	1.3898	4.5618	5.9135	2.7685	4.9858	5.9558	2.4076	3.7500	2.9152	1.0765	3.7281	5.2312	3.3690	5.2951	5.3612	2.1378	5.2937	6.9046	3.8467	5.9350	6.9679	3.3857
C9	2.5182	2.5998	1.3943	3.7907	3.2588	2.3895	4.8461	3.5846		4.3189	4.3189	2.7607	6.0529	4.7948	1.3843	5.6372	5.3637	2.4023	6.3933	5.5686	3.3709	4.9588	3.2919	1.0791	3.9768	4.6022	3.8389	6.9092	5.3602	2.1358	6.2509	6.2486	3.3805	7.4341	6.5591
C10	2.5182	2.5998	3.2588	1.3943	3.7907	3.5846	2.3895	4.8461	4.3189		4.3189	4.7948	2.7607	6.0529	5.3637	1.3843	5.6372	5.5686	2.4023	6.3933	3.2919	3.3709	4.9588	4.6022	1.0791	3.9768	5.3602	3.8389	6.9092	6.2486	2.1358	6.2509	6.5591	3.3805	7.4341
C11	2.5182	2.5998	3.7907	3.2588	1.3943	4.8461	3.5846	2.3895	4.3189	4.3189		6.0529	4.7948	2.7607	5.6372	5.3637	1.3843	6.3933	5.5686	2.4023	4.9588	3.2919	3.3709	3.9768	4.6022	1.0791	6.9092	5.3602	3.8389	6.2509	6.2486	2.1358	7.4341	6.5591	3.3805
C12	3.8425	4.4720	2.4164	4.3383	4.6989	1.3898	4.9354	4.5629	2.7607	4.7948	6.0529		5.8219	5.8219	2.3934	5.7039	7.0501	1.3844	6.1692	6.9568	2.1339	5.0511	3.7144	3.8398	4.7842	6.4773	1.0783	6.5006	6.0695	3.3733	6.3116	8.0650	2.1417	7.0475	7.9180
C13	3.8425	4.4720	4.6989	2.4164	4.3383	4.5629	1.3898	4.9354	6.0529	2.7607	4.7948	5.8219		5.8219	7.0501	2.3934	5.7039	6.9568	1.3844	6.1692	3.7144	2.1339	5.0511	6.4773	3.8398	4.7842	6.0695	1.0783	6.5006	8.0650	3.3733	6.3116	7.9180	2.1417	7.0475
C14	3.8425	4.4720	4.3383	4.6989	2.4164	4.9354	4.5629	1.3898	4.7948	6.0529	2.7607	5.8219	5.8219		5.7039	7.0501	2.3934	6.1692	6.9568	1.3844	5.0511	3.7144	2.1339	4.7842	6.4773	3.8398	6.5006	6.0695	1.0783	6.3116	8.0650	3.3733	7.0475	7.9180	2.1417
C15	3.8069	3.9544	2.4203	4.9347	4.5113	2.7685	5.9135	4.5618	1.3843	5.3637	5.6372	2.3934	7.0501	5.7039		6.5936	6.5936	1.3885	7.3523	6.6276	3.8448	6.0035	4.0197	2.1330	4.9775	5.9773	3.3736	7.8711	6.0705	1.0782	7.1310	7.5082	2.1449	8.3479	7.5602
C16	3.8069	3.9544	4.5113	2.4203	4.9347	4.5618	2.7685	5.9135	5.6372	1.3843	5.3637	5.7039	2.3934	7.0501	6.5936		6.5936	6.6276	1.3885	7.3523	4.0197	3.8448	6.0035	5.9773	2.1330	4.9775	6.0705	3.3736	7.8711	7.5082	1.0782	7.1310	7.5602	2.1449	8.3479
C17	3.8069	3.9544	4.9347	4.5113	2.4203	5.9135	4.5618	2.7685	5.3637	5.6372	1.3843	7.0501	5.7039	2.3934	6.5936	6.5936		7.3523	6.6276	1.3885	6.0035	4.0197	3.8448	4.9775	5.9773	2.1330	7.8711	6.0705	3.3736	7.1310	7.5082	1.0782	8.3479	7.5602	2.1449
C18	4.3327	4.7265	2.8016	5.1619	5.1147	2.4076	5.9558	4.9858	2.4023	5.5686	6.3933	1.3844	6.9568	6.1692	1.3885	6.6276	7.3523		7.2606	7.2606	3.3761	6.0471	4.2049	3.3765	5.3278	6.7995	2.1390	7.6992	6.4004	2.1434	7.1628	8.3371	1.0780	8.1826	8.1913
C19	4.3327	4.7265	5.1147	2.8016	5.1619	4.9858	2.4076	5.9558	6.3933	2.4023	5.5686	6.1692	1.3844	6.9568	7.3523	1.3885	6.6276	7.2606		7.2606	4.2049	3.3761	6.0471	6.7995	3.3765	5.3278	6.4004	2.1390	7.6992	8.3371	2.1434	7.1628	8.1913	1.0780	8.1826
C20	4.3327	4.7265	5.1619	5.1147	2.8016	5.9558	4.9858	2.4076	5.5686	6.3933	2.4023	6.9568	6.1692	1.3844	6.6276	7.3523	1.3885	7.2606	7.2606		6.0471	4.2049	3.3761	5.3278	6.7995	3.3765	7.6992	6.4004	2.1390	7.1628	8.3371	2.1434	8.1826	8.1913	1.0780
H21	2.7859	3.6827	2.1412	2.6455	3.6744	1.0765	2.9152	3.7500	3.3709	3.2919	4.9588	2.1339	3.7144	5.0511	3.8448	4.0197	6.0035	3.3761	4.2049	6.0471		3.1252	3.1252	4.2667	3.7195	5.3330	2.4472	4.3669	5.4704	4.9230	4.8252	6.9791	4.2659	5.0978	7.0447
H22	2.7859	3.6827	3.6744	2.1412	2.6455	3.7500	1.0765	2.9152	4.9588	3.3709	3.2919	5.0511	2.1339	3.7144	6.0035	3.8448	4.0197	6.0471	3.3761	4.2049	3.1252		3.1252	5.3330	4.2667	3.7195	5.4704	2.4472	4.3669	6.9791	4.9230	4.8252	7.0447	4.2659	5.0978
H23	2.7859	3.6827	2.6455	3.6744	2.1412	2.9152	3.7500	1.0765	3.2919	4.9588	3.3709	3.7144	5.0511	2.1339	4.0197	6.0035	3.8448	4.2049	6.0471	3.3761	3.1252	3.1252		3.7195	5.3330	4.2667	4.3669	5.4704	2.4472	4.8252	6.9791	4.9230	5.0978	7.0447	4.2659
H24	2.6898	2.4024	2.1414	4.1038	3.2127	3.3690	5.2312	3.7281	1.0791	4.6022	3.9768	3.8398	6.4773	4.7842	2.1330	5.9773	4.9775	3.3765	6.7995	5.3278	4.2667	5.3330	3.7195		4.1551	4.1551	4.9180	7.3574	5.4508	2.4504	6.5598	5.7516	4.2672	7.8569	6.2850
H25	2.6898	2.4024	3.2127	2.1414	4.1038	3.7281	3.3690	5.2312	3.9768	1.0791	4.6022	4.7842	3.8398	6.4773	4.9775	2.1330	5.9773	5.3278	3.3765	6.7995	3.7195	4.2667	5.3330	4.1551		4.1551	5.4508	4.9180	7.3574	5.7516	2.4504	6.5598	6.2850	4.2672	7.8569
H26	2.6898	2.4024	4.1038	3.2127	2.1414	5.2312	3.7281	3.3690	4.6022	3.9768	1.0791	6.4773	4.7842	3.8398	5.9773	4.9775	2.1330	6.7995	5.3278	3.3765	5.3330	3.7195	4.2667	4.1551	4.1551		7.3574	5.4508	4.9180	6.5598	5.7516	2.4504	7.8569	6.2850	4.2672
H27	4.7055	5.4089	3.3874	4.9616	5.5357	2.1378	5.3612	5.2951	3.8389	5.3602	6.9092	1.0783	6.0695	6.5006	3.3736	6.0705	7.8711	2.1390	6.4004	7.6992	2.4472	5.4704	4.3669	4.9180	5.4508	7.3574		6.6425	6.6425	4.2691	6.6444	8.9029	2.4696	7.1740	8.6296
H28	4.7055	5.4089	5.5357	3.3874	4.9616	5.2951	2.1378	5.3612	6.9092	3.8389	5.3602	6.5006	1.0783	6.0695	7.8711	3.3736	6.0705	7.6992	2.1390	6.4004	4.3669	2.4472	5.4704	7.3574	4.9180	5.4508	6.6425		6.6425	8.9029	4.2691	6.6444	8.6296	2.4696	7.1740
H29	4.7055	5.4089	4.9616	5.5357	3.3874	5.3612	5.2951	2.1378	5.3602	6.9092	3.8389	6.0695	6.5006	1.0783	6.0705	7.8711	3.3736	6.4004	7.6992	2.1390	5.4704	4.3669	2.4472	5.4508	7.3574	4.9180	6.6425	6.6425		6.6444	8.9029	4.2691	7.1740	8.6296	2.4696
H30	4.6539	4.6348	3.3925	5.8725	5.2504	3.8467	6.9046	5.2937	2.1358	6.2486	6.2509	3.3733	8.0650	6.3116	1.0782	7.5082	7.1310	2.1434	8.3371	7.1628	4.9230	6.9791	4.8252	2.4504	5.7516	6.5598	4.2691	8.9029	6.6444		7.9877	7.9877	2.4738	9.3372	8.0371
H31	4.6539	4.6348	5.2504	3.3925	5.8725	5.2937	3.8467	6.9046	6.2509	2.1358	6.2486	6.3116	3.3733	8.0650	7.1310	1.0782	7.5082	7.1628	2.1434	8.3371	4.8252	4.9230	6.9791	6.5598	2.4504	5.7516	6.6444	4.2691	8.9029	7.9877		7.9877	8.0371	2.4738	9.3372
H32	4.6539	4.6348	5.8725	5.2504	3.3925	6.9046	5.2937	3.8467	6.2486	6.2509	2.1358	8.0650	6.3116	3.3733	7.5082	7.1310	1.0782	8.3371	7.1628	2.1434	6.9791	4.8252	4.9230	5.7516	6.5598	2.4504	8.9029	6.6444	4.2691	7.9877	7.9877		9.3372	8.0371	2.4738
H33	5.4106	5.7804	3.8796	6.2096	6.1566	3.3857	6.9679	5.9350	3.3805	6.5591	7.4341	2.1417	7.9180	7.0475	2.1449	7.5602	8.3479	1.0780	8.1913	8.1826	4.2659	7.0447	5.0978	4.2672	6.2850	7.8569	2.4696	8.6296	7.1740	2.4738	8.0371	9.3372		9.0715	9.0715
H34	5.4106	5.7804	6.1566	3.8796	6.2096	5.9350	3.3857	6.9679	7.4341	3.3805	6.5591	7.0475	2.1417	7.9180	8.3479	2.1449	7.5602	8.1826	1.0780	8.1913	5.0978	4.2659	7.0447	7.8569	4.2672	6.2850	7.1740	2.4696	8.6296	9.3372	2.4738	8.0371	9.0715		9.0715
H35	5.4106	5.7804	6.2096	6.1566	3.8796	6.9679	5.9350	3.3857	6.5591	7.4341	3.3805	7.9180	7.0475	2.1417	7.5602	8.3479	2.1449	8.1913	8.1826	1.0780	7.0447	5.0978	4.2659	6.2850	7.8569	4.2672	8.6296	7.1740	2.4696	8.0371	9.3372	2.4738	9.0715	9.0715

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	123.075	C1	C3	C9	118.679
C1	C4	C7	123.075	C1	C4	C10	118.679
C1	C5	C8	123.075	C1	C5	C11	118.679
H2	C1	C3	105.576	H2	C1	C4	105.576
H2	C1	C5	105.576	C3	C1	C4	113.069
C3	C1	C5	113.069	C3	C6	C12	120.762
C3	C6	H21	119.961	C3	C9	C15	121.156
C3	C9	H24	119.398	C4	C1	C5	113.069
C4	C7	C13	120.762	C4	C7	H22	119.961
C4	C10	C16	121.156	C4	C10	H25	119.398
C5	C8	C14	120.762	C5	C8	H23	119.961
C5	C11	C17	121.156	C5	C11	H26	119.398
C6	C3	C9	118.242	C6	C12	C18	120.419
C6	C12	H27	119.502	C7	C4	C10	118.242
C7	C13	C19	120.419	C7	C13	H28	119.502
C8	C5	C11	118.242	C8	C14	C20	120.419
C8	C14	H29	119.502	C9	C15	C18	120.078
C9	C15	H30	119.782	C10	C16	C19	120.078
C10	C16	H31	119.782	C11	C17	C20	120.078
C11	C17	H32	119.782	C12	C5	H21	26.036
C12	C18	C15	119.342	C12	C18	H33	120.357
C13	C7	H22	119.275	C13	C19	C16	119.342
C13	C19	H34	120.357	C14	C8	H23	119.275
C14	C20	C17	119.342	C14	C20	H35	120.357
C15	C9	H24	119.445	C15	C18	H33	120.301
C16	C10	H25	119.445	C16	C19	H34	120.301
C17	C11	H26	119.445	C17	C20	H35	120.301
C18	C12	H27	120.078	C18	C15	H30	120.140
C19	C13	H28	120.078	C19	C16	H31	120.140
C20	C14	H29	120.078	C20	C17	H32	120.140

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)