CCCBDB calculation results Page

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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-729.033768
Energy at 298.15K
HF Energy	-729.033768
Nuclear repulsion energy	1288.355845

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 HF/TZVP

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	3360	3053	10.85	341.88	0.00	0.00
2	A	3350	3044	2.48	363.25	0.01	0.02
3	A	3337	3032	49.91	7.24	0.01	0.02
4	A	3326	3022	0.00	101.54	0.53	0.70
5	A	3317	3014	3.22	3.66	0.04	0.07
6	A	3199	2907	8.68	38.34	0.05	0.10
7	A	1789	1625	0.00	31.12	0.45	0.62
8	A	1757	1597	4.67	5.04	0.71	0.83
9	A	1653	1502	1.09	0.74	0.03	0.06
10	A	1596	1450	14.60	0.21	0.09	0.16
11	A	1470	1336	2.37	0.49	0.14	0.24
12	A	1321	1201	0.05	5.17	0.04	0.09
13	A	1299	1180	0.36	3.05	0.45	0.62
14	A	1265	1150	0.16	23.28	0.01	0.02
15	A	1198	1088	5.58	0.46	0.12	0.22
16	A	1169	1062	4.10	2.37	0.01	0.03
17	A	1120	1018	0.13	25.65	0.00	0.01
18	A	1110	1008	0.00	0.14	0.00	0.00
19	A	1103	1002	0.08	0.41	0.01	0.03
20	A	1086	987	0.01	134.09	0.01	0.02
21	A	1040	945	1.19	0.42	0.01	0.01
22	A	955	868	0.01	0.19	0.03	0.06
23	A	903	821	6.91	8.16	0.01	0.01
24	A	807	733	54.41	8.47	0.01	0.01
25	A	764	694	18.87	1.35	0.08	0.15
26	A	721	655	2.16	3.10	0.01	0.02
27	A	678	616	0.65	1.75	0.75	0.86
28	A	520	473	3.51	0.07	0.13	0.22
29	A	457	415	0.01	0.11	0.21	0.35
30	A	285	259	0.08	5.46	0.03	0.05
31	A	232	211	0.37	0.46	0.69	0.82
32	A	94	86	0.24	0.62	0.56	0.72
33	A	52	47	0.00	7.93	0.75	0.86
34	E	3360	3053	3.75	58.66	0.75	0.86
34	E	3360	3053	3.75	58.66	0.75	0.86
35	E	3350	3044	45.20	75.99	0.75	0.86
35	E	3350	3044	45.20	75.99	0.75	0.86
36	E	3337	3032	13.35	110.80	0.75	0.86
36	E	3337	3032	13.35	110.80	0.75	0.86
37	E	3325	3021	1.30	88.44	0.75	0.86
37	E	3325	3021	1.30	88.44	0.75	0.86
38	E	3317	3013	6.04	33.43	0.75	0.86
38	E	3317	3013	6.04	33.43	0.75	0.86
39	E	1784	1621	16.13	29.76	0.75	0.86
39	E	1784	1621	16.13	29.76	0.75	0.86
40	E	1762	1601	0.49	14.13	0.75	0.86
40	E	1762	1601	0.49	14.13	0.75	0.86
41	E	1654	1503	26.55	0.68	0.75	0.86
41	E	1654	1503	26.55	0.68	0.75	0.86
42	E	1605	1458	8.19	0.77	0.75	0.86
42	E	1605	1458	8.19	0.77	0.75	0.86
43	E	1492	1356	0.64	1.17	0.75	0.86
43	E	1492	1356	0.64	1.17	0.75	0.86
44	E	1420	1290	5.12	6.53	0.75	0.86
44	E	1420	1290	5.12	6.53	0.75	0.86
45	E	1336	1214	0.71	2.77	0.75	0.86
45	E	1336	1214	0.71	2.77	0.75	0.86
46	E	1298	1179	0.85	3.77	0.75	0.86
46	E	1298	1179	0.85	3.77	0.75	0.86
47	E	1291	1173	0.04	3.86	0.75	0.86
47	E	1291	1173	0.04	3.86	0.75	0.86
48	E	1191	1082	0.48	1.93	0.75	0.86
48	E	1191	1082	0.48	1.93	0.75	0.86
49	E	1172	1065	0.84	0.36	0.75	0.86
49	E	1172	1065	0.84	0.36	0.75	0.86
50	E	1123	1020	6.39	1.45	0.75	0.86
50	E	1123	1020	6.39	1.45	0.75	0.86
51	E	1109	1008	0.04	0.25	0.75	0.86
51	E	1109	1008	0.04	0.25	0.75	0.86
52	E	1101	1001	0.07	0.05	0.75	0.86
52	E	1101	1001	0.07	0.05	0.75	0.86
53	E	1088	988	0.35	8.79	0.75	0.86
53	E	1088	988	0.35	8.79	0.75	0.86
54	E	1038	943	2.00	0.15	0.75	0.86
54	E	1038	943	2.00	0.15	0.75	0.86
55	E	952	865	0.19	0.36	0.75	0.86
55	E	952	865	0.19	0.36	0.75	0.86
56	E	940	854	1.66	4.90	0.75	0.86
56	E	940	854	1.66	4.90	0.75	0.86
57	E	837	761	46.80	1.69	0.75	0.86
57	E	837	761	46.80	1.69	0.75	0.86
58	E	766	696	40.53	0.67	0.75	0.86
58	E	766	696	40.53	0.67	0.75	0.86
59	E	682	620	2.95	5.89	0.75	0.86
59	E	682	620	2.95	5.89	0.75	0.86
60	E	665	604	14.49	4.55	0.75	0.86
60	E	665	604	14.49	4.55	0.75	0.86
61	E	546	496	3.82	0.32	0.75	0.86
61	E	546	496	3.82	0.32	0.75	0.86
62	E	453	412	0.19	0.05	0.75	0.86
62	E	453	412	0.19	0.05	0.75	0.86
63	E	320	291	0.33	0.69	0.75	0.86
63	E	320	291	0.33	0.69	0.75	0.86
64	E	253	230	0.55	2.80	0.75	0.86
64	E	253	230	0.55	2.80	0.75	0.86
65	E	70	63	0.14	4.95	0.75	0.86
65	E	70	63	0.14	4.95	0.75	0.86
66	E	31	28	0.05	3.48	0.75	0.86
66	E	31	28	0.05	3.48	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 67831.7 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 61631.9 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 HF/TZVP

A	B	C
0.01301	0.01301	0.00758

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

Geometric Data calculated at HF/TZVP

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.717
H2	0.000	0.000	1.800
C3	0.000	1.473	0.306
C4	1.276	-0.736	0.306
C5	-1.276	-0.736	0.306
C6	0.685	1.950	-0.799
C7	1.346	-1.568	-0.799
C8	-2.031	-0.381	-0.799
C9	-0.730	2.377	1.068
C10	2.424	-0.556	1.068
C11	-1.694	-1.821	1.068
C12	0.634	3.291	-1.140
C13	2.533	-2.195	-1.140
C14	-3.167	-1.096	-1.140
C15	-0.781	3.715	0.733
C16	3.608	-1.181	0.733
C17	-2.827	-2.534	0.733
C18	-0.098	4.179	-0.378
C19	3.668	-2.005	-0.378
C20	-3.570	-2.174	-0.378
H21	1.271	1.279	-1.398
H22	0.472	-1.740	-1.398
H23	-1.743	0.461	-1.398
H24	-1.270	2.028	1.930
H25	2.392	0.086	1.930
H26	-1.122	-2.114	1.930
H27	1.174	3.639	-2.002
H28	2.565	-2.836	-2.002
H29	-3.739	-0.803	-2.002
H30	-1.351	4.396	1.338
H31	4.482	-1.028	1.338
H32	-3.131	-3.368	1.338
H33	-0.133	5.220	-0.641
H34	4.587	-2.495	-0.641
H35	-4.454	-2.725	-0.641

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		1.0835	1.5290	1.5290	1.5290	2.5625	2.5625	2.5625	2.5115	2.5115	2.5115	3.8317	3.8317	3.8317	3.7963	3.7963	3.7963	4.3208	4.3208	4.3208	2.7786	2.7786	2.7786	2.6832	2.6832	2.6832	4.6916	4.6916	4.6916	4.6403	4.6403	4.6403	5.3950	5.3950	5.3950
H2	1.0835		2.0980	2.0980	2.0980	3.3203	3.3203	3.3203	2.5925	2.5925	2.5925	4.4587	4.4587	4.4587	3.9434	3.9434	3.9434	4.7133	4.7133	4.7133	3.6710	3.6710	3.6710	2.3966	2.3966	2.3966	5.3923	5.3923	5.3923	4.6216	4.6216	4.6216	5.7638	5.7638	5.7638
C3	1.5290	2.0980		2.5511	2.5511	1.3847	3.5043	2.9637	1.3897	3.2514	3.7813	2.4084	4.6862	4.3273	2.4123	4.4991	4.9220	2.7927	5.1004	5.1490	2.1343	3.6671	2.6390	2.1351	3.2065	4.0940	3.3760	5.5202	4.9480	3.3812	5.2353	5.8567	3.8670	6.1383	6.1933
C4	1.5290	2.0980	2.5511		2.5511	2.9637	1.3847	3.5043	3.7813	1.3897	3.2514	4.3273	2.4084	4.6862	4.9220	2.4123	4.4991	5.1490	2.7927	5.1004	2.6390	2.1343	3.6671	4.0940	2.1351	3.2065	4.9480	3.3760	5.5202	5.8567	3.3812	5.2353	6.1933	3.8670	6.1383
C5	1.5290	2.0980	2.5511	2.5511		3.5043	2.9637	1.3847	3.2514	3.7813	1.3897	4.6862	4.3273	2.4084	4.4991	4.9220	2.4123	5.1004	5.1490	2.7927	3.6671	2.6390	2.1343	3.2065	4.0940	2.1351	5.5202	4.9480	3.3760	5.2353	5.8567	3.3812	6.1383	6.1933	3.8670
C6	2.5625	3.3203	1.3847	2.9637	3.5043		3.5793	3.5793	2.3812	3.5754	4.8332	1.3855	4.5505	4.9232	2.7590	4.5483	5.8976	2.3999	4.9707	5.9404	1.0729	3.7438	2.9105	3.3579	3.7192	5.2176	2.1310	5.2804	5.3474	3.8336	5.2771	6.8852	3.3748	5.9160	6.9490
C7	2.5625	3.3203	3.5043	1.3847	2.9637	3.5793		3.5793	4.8332	2.3812	3.5754	4.9232	1.3855	4.5505	5.8976	2.7590	4.5483	5.9404	2.3999	4.9707	2.9105	1.0729	3.7438	5.2176	3.3579	3.7192	5.3474	2.1310	5.2804	6.8852	3.8336	5.2771	6.9490	3.3748	5.9160
C8	2.5625	3.3203	2.9637	3.5043	1.3847	3.5793	3.5793		3.5754	4.8332	2.3812	4.5505	4.9232	1.3855	4.5483	5.8976	2.7590	4.9707	5.9404	2.3999	3.7438	2.9105	1.0729	3.7192	5.2176	3.3579	5.2804	5.3474	2.1310	5.2771	6.8852	3.8336	5.9160	6.9490	3.3748
C9	2.5115	2.5925	1.3897	3.7813	3.2514	2.3812	4.8332	3.5754		4.3074	4.3074	2.7517	6.0356	4.7832	1.3800	5.6209	5.3503	2.3949	6.3746	5.5557	3.3598	4.9472	3.2825	1.0755	3.9677	4.5899	3.8262	6.8890	5.3464	2.1289	6.2321	6.2322	3.3698	7.4114	6.5434
C10	2.5115	2.5925	3.2514	1.3897	3.7813	3.5754	2.3812	4.8332	4.3074		4.3074	4.7832	2.7517	6.0356	5.3503	1.3800	5.6209	5.5557	2.3949	6.3746	3.2825	3.3598	4.9472	4.5899	1.0755	3.9677	5.3464	3.8262	6.8890	6.2322	2.1289	6.2321	6.5434	3.3698	7.4114
C11	2.5115	2.5925	3.7813	3.2514	1.3897	4.8332	3.5754	2.3812	4.3074	4.3074		6.0356	4.7832	2.7517	5.6209	5.3503	1.3800	6.3746	5.5557	2.3949	4.9472	3.2825	3.3598	3.9677	4.5899	1.0755	6.8890	5.3464	3.8262	6.2321	6.2322	2.1289	7.4114	6.5434	3.3698
C12	3.8317	4.4587	2.4084	4.3273	4.6862	1.3855	4.9232	4.5505	2.7517	4.7832	6.0356		5.8055	5.8055	2.3853	5.6880	7.0298	1.3798	6.1507	6.9372	2.1263	5.0403	3.7050	3.8271	4.7741	6.4596	1.0746	6.4819	6.0519	3.3619	6.2933	8.0413	2.1347	7.0252	7.8952
C13	3.8317	4.4587	4.6862	2.4084	4.3273	4.5505	1.3855	4.9232	6.0356	2.7517	4.7832	5.8055		5.8055	7.0298	2.3853	5.6880	6.9372	1.3798	6.1507	3.7050	2.1263	5.0403	6.4596	3.8271	4.7741	6.0519	1.0746	6.4819	8.0413	3.3619	6.2933	7.8952	2.1347	7.0252
C14	3.8317	4.4587	4.3273	4.6862	2.4084	4.9232	4.5505	1.3855	4.7832	6.0356	2.7517	5.8055	5.8055		5.6880	7.0298	2.3853	6.1507	6.9372	1.3798	5.0403	3.7050	2.1263	4.7741	6.4596	3.8271	6.4819	6.0519	1.0746	6.2933	8.0413	3.3619	7.0252	7.8952	2.1347
C15	3.7963	3.9434	2.4123	4.9220	4.4991	2.7590	5.8976	4.5483	1.3800	5.3503	5.6209	2.3853	7.0298	5.6880		6.5752	6.5752	1.3840	7.3308	6.6100	3.8318	5.9888	4.0066	2.1255	4.9670	5.9604	3.3622	7.8479	6.0529	1.0746	7.1107	7.4870	2.1379	8.3224	7.5400
C16	3.7963	3.9434	4.4991	2.4123	4.9220	4.5483	2.7590	5.8976	5.6209	1.3800	5.3503	5.6880	2.3853	7.0298	6.5752		6.5752	6.6100	1.3840	7.3308	4.0066	3.8318	5.9888	5.9604	2.1255	4.9670	6.0529	3.3622	7.8479	7.4870	1.0746	7.1107	7.5400	2.1379	8.3224
C17	3.7963	3.9434	4.9220	4.4991	2.4123	5.8976	4.5483	2.7590	5.3503	5.6209	1.3800	7.0298	5.6880	2.3853	6.5752	6.5752		7.3308	6.6100	1.3840	5.9888	4.0066	3.8318	4.9670	5.9604	2.1255	7.8479	6.0529	3.3622	7.1107	7.4870	1.0746	8.3224	7.5400	2.1379
C18	4.3208	4.7133	2.7927	5.1490	5.1004	2.3999	5.9404	4.9707	2.3949	5.5557	6.3746	1.3798	6.9372	6.1507	1.3840	6.6100	7.3308		7.2397	7.2397	3.3647	6.0328	4.1914	3.3654	5.3177	6.7804	2.1318	7.6769	6.3805	2.1362	7.1435	8.3124	1.0743	8.1578	8.1675
C19	4.3208	4.7133	5.1004	2.7927	5.1490	4.9707	2.3999	5.9404	6.3746	2.3949	5.5557	6.1507	1.3798	6.9372	7.3308	1.3840	6.6100	7.2397		7.2397	4.1914	3.3647	6.0328	6.7804	3.3654	5.3177	6.3805	2.1318	7.6769	8.3124	2.1362	7.1435	8.1675	1.0743	8.1578
C20	4.3208	4.7133	5.1490	5.1004	2.7927	5.9404	4.9707	2.3999	5.5557	6.3746	2.3949	6.9372	6.1507	1.3798	6.6100	7.3308	1.3840	7.2397	7.2397		6.0328	4.1914	3.3647	5.3177	6.7804	3.3654	7.6769	6.3805	2.1318	7.1435	8.3124	2.1362	8.1578	8.1675	1.0743
H21	2.7786	3.6710	2.1343	2.6390	3.6671	1.0729	2.9105	3.7438	3.3598	3.2825	4.9472	2.1263	3.7050	5.0403	3.8318	4.0066	5.9888	3.3647	4.1914	6.0328		3.1226	3.1226	4.2533	3.7088	5.3207	2.4383	4.3559	5.4582	4.9063	4.8084	6.9609	4.2513	5.0805	7.0268
H22	2.7786	3.6710	3.6671	2.1343	2.6390	3.7438	1.0729	2.9105	4.9472	3.3598	3.2825	5.0403	2.1263	3.7050	5.9888	3.8318	4.0066	6.0328	3.3647	4.1914	3.1226		3.1226	5.3207	4.2533	3.7088	5.4582	2.4383	4.3559	6.9609	4.9063	4.8084	7.0268	4.2513	5.0805
H23	2.7786	3.6710	2.6390	3.6671	2.1343	2.9105	3.7438	1.0729	3.2825	4.9472	3.3598	3.7050	5.0403	2.1263	4.0066	5.9888	3.8318	4.1914	6.0328	3.3647	3.1226	3.1226		3.7088	5.3207	4.2533	4.3559	5.4582	2.4383	4.8084	6.9609	4.9063	5.0805	7.0268	4.2513
H24	2.6832	2.3966	2.1351	4.0940	3.2065	3.3579	5.2176	3.7192	1.0755	4.5899	3.9677	3.8271	6.4596	4.7741	2.1255	5.9604	4.9670	3.3654	6.7804	5.3177	4.2533	5.3207	3.7088		4.1450	4.1450	4.9017	7.3368	5.4380	2.4414	6.5404	5.7386	4.2529	7.8340	6.2724
H25	2.6832	2.3966	3.2065	2.1351	4.0940	3.7192	3.3579	5.2176	3.9677	1.0755	4.5899	4.7741	3.8271	6.4596	4.9670	2.1255	5.9604	5.3177	3.3654	6.7804	3.7088	4.2533	5.3207	4.1450		4.1450	5.4380	4.9017	7.3368	5.7386	2.4414	6.5404	6.2724	4.2529	7.8340
H26	2.6832	2.3966	4.0940	3.2065	2.1351	5.2176	3.7192	3.3579	4.5899	3.9677	1.0755	6.4596	4.7741	3.8271	5.9604	4.9670	2.1255	6.7804	5.3177	3.3654	5.3207	3.7088	4.2533	4.1450	4.1450		7.3368	5.4380	4.9017	6.5404	5.7386	2.4414	7.8340	6.2724	4.2529
H27	4.6916	5.3923	3.3760	4.9480	5.5202	2.1310	5.3474	5.2804	3.8262	5.3464	6.8890	1.0746	6.0519	6.4819	3.3622	6.0529	7.8479	2.1318	6.3805	7.6769	2.4383	5.4582	4.3559	4.9017	5.4380	7.3368		6.6231	6.6231	4.2548	6.6245	8.8762	2.4614	7.1504	8.6040
H28	4.6916	5.3923	5.5202	3.3760	4.9480	5.2804	2.1310	5.3474	6.8890	3.8262	5.3464	6.4819	1.0746	6.0519	7.8479	3.3622	6.0529	7.6769	2.1318	6.3805	4.3559	2.4383	5.4582	7.3368	4.9017	5.4380	6.6231		6.6231	8.8762	4.2548	6.6245	8.6040	2.4614	7.1504
H29	4.6916	5.3923	4.9480	5.5202	3.3760	5.3474	5.2804	2.1310	5.3464	6.8890	3.8262	6.0519	6.4819	1.0746	6.0529	7.8479	3.3622	6.3805	7.6769	2.1318	5.4582	4.3559	2.4383	5.4380	7.3368	4.9017	6.6231	6.6231		6.6245	8.8762	4.2548	7.1504	8.6040	2.4614
H30	4.6403	4.6216	3.3812	5.8567	5.2353	3.8336	6.8852	5.2771	2.1289	6.2322	6.2321	3.3619	8.0413	6.2933	1.0746	7.4870	7.1107	2.1362	8.3124	7.1435	4.9063	6.9609	4.8084	2.4414	5.7386	6.5404	4.2548	8.8762	6.6245		7.9647	7.9647	2.4657	9.3087	8.0156
H31	4.6403	4.6216	5.2353	3.3812	5.8567	5.2771	3.8336	6.8852	6.2321	2.1289	6.2322	6.2933	3.3619	8.0413	7.1107	1.0746	7.4870	7.1435	2.1362	8.3124	4.8084	4.9063	6.9609	6.5404	2.4414	5.7386	6.6245	4.2548	8.8762	7.9647		7.9647	8.0156	2.4657	9.3087
H32	4.6403	4.6216	5.8567	5.2353	3.3812	6.8852	5.2771	3.8336	6.2322	6.2321	2.1289	8.0413	6.2933	3.3619	7.4870	7.1107	1.0746	8.3124	7.1435	2.1362	6.9609	4.8084	4.9063	5.7386	6.5404	2.4414	8.8762	6.6245	4.2548	7.9647	7.9647		9.3087	8.0156	2.4657
H33	5.3950	5.7638	3.8670	6.1933	6.1383	3.3748	6.9490	5.9160	3.3698	6.5434	7.4114	2.1347	7.8952	7.0252	2.1379	7.5400	8.3224	1.0743	8.1675	8.1578	4.2513	7.0268	5.0805	4.2529	6.2724	7.8340	2.4614	8.6040	7.1504	2.4657	8.0156	9.3087		9.0439	9.0439
H34	5.3950	5.7638	6.1383	3.8670	6.1933	5.9160	3.3748	6.9490	7.4114	3.3698	6.5434	7.0252	2.1347	7.8952	8.3224	2.1379	7.5400	8.1578	1.0743	8.1675	5.0805	4.2513	7.0268	7.8340	4.2529	6.2724	7.1504	2.4614	8.6040	9.3087	2.4657	8.0156	9.0439		9.0439
H35	5.3950	5.7638	6.1933	6.1383	3.8670	6.9490	5.9160	3.3748	6.5434	7.4114	3.3698	7.8952	7.0252	2.1347	7.5400	8.3224	2.1379	8.1675	8.1578	1.0743	7.0268	5.0805	4.2513	6.2724	7.8340	4.2529	8.6040	7.1504	2.4614	8.0156	9.3087	2.4657	9.0439	9.0439

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	123.079	C1	C3	C9	118.669
C1	C4	C7	123.079	C1	C4	C10	118.669
C1	C5	C8	123.079	C1	C5	C11	118.669
H2	C1	C3	105.573	H2	C1	C4	105.573
H2	C1	C5	105.573	C3	C1	C4	113.072
C3	C1	C5	113.072	C3	C6	C12	120.778
C3	C6	H21	120.019	C3	C9	C15	121.140
C3	C9	H24	119.474	C4	C1	C5	113.072
C4	C7	C13	120.778	C4	C7	H22	120.019
C4	C10	C16	121.140	C4	C10	H25	119.474
C5	C8	C14	120.778	C5	C8	H23	120.019
C5	C11	C17	121.140	C5	C11	H26	119.474
C6	C3	C9	118.249	C6	C12	C18	120.419
C6	C12	H27	119.513	C7	C4	C10	118.249
C7	C13	C19	120.419	C7	C13	H28	119.513
C8	C5	C11	118.249	C8	C14	C20	120.419
C8	C14	H29	119.513	C9	C15	C18	120.096
C9	C15	H30	119.774	C10	C16	C19	120.096
C10	C16	H31	119.774	C11	C17	C20	120.096
C11	C17	H32	119.774	C12	C5	H21	26.016
C12	C18	C15	119.316	C12	C18	H33	120.368
C13	C7	H22	119.202	C13	C19	C16	119.316
C13	C19	H34	120.368	C14	C8	H23	119.202
C14	C20	C17	119.316	C14	C20	H35	120.368
C15	C9	H24	119.385	C15	C18	H33	120.315
C16	C10	H25	119.385	C16	C19	H34	120.315
C17	C11	H26	119.385	C17	C20	H35	120.315
C18	C12	H27	120.067	C18	C15	H30	120.130
C19	C13	H28	120.067	C19	C16	H31	120.130
C20	C14	H29	120.067	C20	C17	H32	120.130

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.044
2	H	0.195
3	C	0.122
4	C	0.122
5	C	0.122
6	C	-0.116
7	C	-0.116
8	C	-0.116
9	C	-0.317
10	C	-0.317
11	C	-0.317
12	C	-0.114
13	C	-0.114
14	C	-0.114
15	C	-0.088
16	C	-0.088
17	C	-0.088
18	C	-0.119
19	C	-0.119
20	C	-0.119
21	H	0.136
22	H	0.136
23	H	0.136
24	H	0.114
25	H	0.114
26	H	0.114
27	H	0.109
28	H	0.109
29	H	0.109
30	H	0.110
31	H	0.110
32	H	0.110
33	H	0.112
34	H	0.112
35	H	0.112

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	0.059	0.059
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-108.614	0.000	0.000
y	0.000	-108.614	0.000
z	0.000	0.000	-107.011

Traceless
	x	y	z
x	-0.802	0.000	0.000
y	0.000	-0.802	0.000
z	0.000	0.000	1.603

Polar
3z²-r²	3.206
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	31.271	0.000	0.000
y	0.000	31.271	0.000
z	0.000	0.000	24.859

<r²> (average value of r²) Å²

<r²>	1398.179
(<r²>)^1/2	37.392

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: HF/TZVP

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: HF/TZVP

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)