CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-113.617424
Energy at 298.15K
HF Energy	-113.617424
Nuclear repulsion energy	636.074185

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/CEP-121G*

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	3378	3052	18.75	336.64	0.00	0.00
2	A	3367	3042	3.90	378.52	0.01	0.02
3	A	3354	3030	80.32	6.39	0.00	0.00
4	A	3342	3019	0.04	103.18	0.55	0.71
5	A	3333	3011	5.67	4.67	0.07	0.12
6	A	3211	2901	14.07	40.34	0.06	0.11
7	A	1778	1607	0.00	31.33	0.43	0.60
8	A	1746	1578	4.26	4.68	0.68	0.81
9	A	1641	1483	0.86	0.24	0.12	0.22
10	A	1582	1429	13.66	0.22	0.20	0.34
11	A	1457	1317	2.12	0.67	0.13	0.23
12	A	1310	1183	0.07	5.80	0.05	0.09
13	A	1288	1164	0.35	3.12	0.38	0.55
14	A	1255	1134	0.23	18.65	0.02	0.03
15	A	1185	1070	5.96	0.65	0.12	0.21
16	A	1154	1042	2.56	2.39	0.01	0.01
17	A	1124	1015	0.01	0.03	0.16	0.28
18	A	1108	1001	0.02	4.85	0.00	0.00
19	A	1107	1000	0.18	19.38	0.00	0.01
20	A	1070	966	0.00	122.97	0.01	0.02
21	A	1044	943	1.56	0.17	0.03	0.06
22	A	960	868	0.02	0.13	0.02	0.04
23	A	902	814	9.73	7.21	0.00	0.01
24	A	805	727	64.29	8.76	0.00	0.00
25	A	771	696	15.55	1.47	0.03	0.05
26	A	713	644	3.45	3.79	0.02	0.05
27	A	665	601	0.65	2.09	0.74	0.85
28	A	517	467	3.45	0.09	0.21	0.35
29	A	454	410	0.02	0.19	0.06	0.12
30	A	282	255	0.10	5.22	0.03	0.05
31	A	231	209	0.44	0.68	0.61	0.76
32	A	92	84	0.31	0.76	0.55	0.71
33	A	55	50	0.00	10.46	0.75	0.86
34	E	3378	3051	6.58	61.37	0.75	0.86
34	E	3378	3051	6.58	61.37	0.75	0.86
35	E	3367	3042	76.14	80.76	0.75	0.86
35	E	3367	3042	76.14	80.76	0.75	0.86
36	E	3354	3030	21.69	120.70	0.75	0.86
36	E	3354	3030	21.69	120.70	0.75	0.86
37	E	3342	3019	1.99	94.63	0.75	0.86
37	E	3342	3019	1.99	94.63	0.75	0.86
38	E	3333	3011	8.52	36.49	0.75	0.86
38	E	3333	3011	8.52	36.49	0.75	0.86
39	E	1774	1603	15.15	29.24	0.75	0.86
39	E	1774	1603	15.15	29.24	0.75	0.86
40	E	1751	1582	0.62	13.37	0.75	0.86
40	E	1751	1582	0.62	13.37	0.75	0.86
41	E	1643	1484	21.96	1.03	0.75	0.86
41	E	1643	1484	21.96	1.03	0.75	0.86
42	E	1593	1439	9.21	0.69	0.75	0.86
42	E	1593	1439	9.21	0.69	0.75	0.86
43	E	1484	1341	1.95	1.38	0.75	0.86
43	E	1484	1341	1.95	1.38	0.75	0.86
44	E	1420	1283	6.47	6.22	0.75	0.86
44	E	1420	1283	6.47	6.22	0.75	0.86
45	E	1330	1201	0.65	3.12	0.75	0.86
45	E	1330	1201	0.65	3.12	0.75	0.86
46	E	1287	1163	0.88	4.47	0.75	0.86
46	E	1287	1163	0.88	4.47	0.75	0.86
47	E	1281	1157	0.00	3.28	0.75	0.86
47	E	1281	1157	0.00	3.28	0.75	0.86
48	E	1178	1064	0.33	2.13	0.75	0.86
48	E	1178	1064	0.33	2.13	0.75	0.86
49	E	1158	1046	0.87	0.59	0.75	0.86
49	E	1158	1046	0.87	0.59	0.75	0.86
50	E	1123	1015	0.14	0.11	0.75	0.86
50	E	1123	1015	0.14	0.11	0.75	0.86
51	E	1111	1003	5.67	2.27	0.75	0.86
51	E	1111	1003	5.67	2.27	0.75	0.86
52	E	1106	999	0.02	0.12	0.75	0.86
52	E	1106	999	0.02	0.12	0.75	0.86
53	E	1072	968	0.63	10.22	0.75	0.86
53	E	1072	968	0.63	10.22	0.75	0.86
54	E	1040	940	2.35	0.19	0.75	0.86
54	E	1040	940	2.35	0.19	0.75	0.86
55	E	957	864	0.14	0.17	0.75	0.86
55	E	957	864	0.14	0.17	0.75	0.86
56	E	932	842	2.27	5.65	0.75	0.86
56	E	932	842	2.27	5.65	0.75	0.86
57	E	838	757	52.74	1.35	0.75	0.86
57	E	838	757	52.74	1.35	0.75	0.86
58	E	773	698	41.86	0.55	0.75	0.86
58	E	773	698	41.86	0.55	0.75	0.86
59	E	669	605	4.50	6.30	0.75	0.86
59	E	669	605	4.50	6.30	0.75	0.86
60	E	655	592	14.83	5.61	0.75	0.86
60	E	655	592	14.83	5.61	0.75	0.86
61	E	542	489	3.51	0.54	0.75	0.86
61	E	542	489	3.51	0.54	0.75	0.86
62	E	450	406	0.17	0.08	0.75	0.86
62	E	450	406	0.17	0.08	0.75	0.86
63	E	317	287	0.32	0.79	0.75	0.86
63	E	317	287	0.32	0.79	0.75	0.86
64	E	250	226	0.56	3.73	0.75	0.86
64	E	250	226	0.56	3.73	0.75	0.86
65	E	69	62	0.18	5.92	0.75	0.86
65	E	69	62	0.18	5.92	0.75	0.86
66	E	33	29	0.04	4.36	0.75	0.86
66	E	33	29	0.04	4.36	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 67746.5 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 61202.2 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/CEP-121G*

A	B	C
0.01287	0.01287	0.00749

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.729
H2	0.000	0.000	1.816
C3	0.000	1.480	0.314
C4	1.281	-0.740	0.314
C5	-1.281	-0.740	0.314
C6	0.700	1.959	-0.793
C7	1.347	-1.586	-0.793
C8	-2.047	-0.373	-0.793
C9	-0.751	2.387	1.069
C10	2.443	-0.543	1.069
C11	-1.692	-1.844	1.069
C12	0.644	3.310	-1.143
C13	2.545	-2.213	-1.143
C14	-3.189	-1.097	-1.143
C15	-0.807	3.735	0.727
C16	3.638	-1.169	0.727
C17	-2.831	-2.566	0.727
C18	-0.108	4.203	-0.386
C19	3.694	-2.008	-0.386
C20	-3.586	-2.195	-0.386
H21	1.297	1.289	-1.385
H22	0.468	-1.768	-1.385
H23	-1.765	0.479	-1.385
H24	-1.300	2.037	1.928
H25	2.414	0.108	1.928
H26	-1.114	-2.145	1.928
H27	1.193	3.659	-2.002
H28	2.572	-2.863	-2.002
H29	-3.765	-0.796	-2.002
H30	-1.390	4.415	1.326
H31	4.518	-1.004	1.326
H32	-3.128	-3.411	1.326
H33	-0.146	5.246	-0.654
H34	4.616	-2.496	-0.654
H35	-4.470	-2.750	-0.654

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		1.0864	1.5369	1.5369	1.5369	2.5780	2.5780	2.5780	2.5257	2.5257	2.5257	3.8570	3.8570	3.8570	3.8208	3.8208	3.8208	4.3498	4.3498	4.3498	2.7957	2.7957	2.7957	2.6973	2.6973	2.6973	4.7189	4.7189	4.7189	4.6666	4.6666	4.6666	5.4269	5.4269	5.4269
H2	1.0864		2.1085	2.1085	2.1085	3.3369	3.3369	3.3369	2.6118	2.6118	2.6118	4.4860	4.4860	4.4860	3.9729	3.9729	3.9729	4.7460	4.7460	4.7460	3.6865	3.6865	3.6865	2.4191	2.4191	2.4191	5.4206	5.4206	5.4206	4.6542	4.6542	4.6542	5.7998	5.7998	5.7998
C3	1.5369	2.1085		2.5628	2.5628	1.3945	3.5262	2.9744	1.3994	3.2606	3.8053	2.4262	4.7149	4.3507	2.4304	4.5185	4.9549	2.8139	5.1282	5.1817	2.1460	3.6948	2.6461	2.1464	3.2117	4.1208	3.3960	5.5525	4.9714	3.4016	5.2541	5.8931	3.8911	6.1685	6.2290
C4	1.5369	2.1085	2.5628		2.5628	2.9744	1.3945	3.5262	3.8053	1.3994	3.2606	4.3507	2.4262	4.7149	4.9549	2.4304	4.5185	5.1817	2.8139	5.1282	2.6461	2.1460	3.6948	4.1208	2.1464	3.2117	4.9714	3.3960	5.5525	5.8931	3.4016	5.2541	6.2290	3.8911	6.1685
C5	1.5369	2.1085	2.5628	2.5628		3.5262	2.9744	1.3945	3.2606	3.8053	1.3994	4.7149	4.3507	2.4262	4.5185	4.9549	2.4304	5.1282	5.1817	2.8139	3.6948	2.6461	2.1460	3.2117	4.1208	2.1464	5.5525	4.9714	3.3960	5.2541	5.8931	3.4016	6.1685	6.2290	3.8911
C6	2.5780	3.3369	1.3945	2.9744	3.5262		3.6033	3.6033	2.3990	3.5733	4.8634	1.3966	4.5750	4.9582	2.7809	4.5525	5.9375	2.4192	4.9869	5.9824	1.0755	3.7810	2.9353	3.3780	3.7107	5.2472	2.1430	5.3117	5.3839	3.8582	5.2771	6.9269	3.3967	5.9334	6.9940
C7	2.5780	3.3369	3.5262	1.3945	2.9744	3.6033		3.6033	4.8634	2.3990	3.5733	4.9582	1.3966	4.5750	5.9375	2.7809	4.5525	5.9824	2.4192	4.9869	2.9353	1.0755	3.7810	5.2472	3.3780	3.7107	5.3839	2.1430	5.3117	6.9269	3.8582	5.2771	6.9940	3.3967	5.9334
C8	2.5780	3.3369	2.9744	3.5262	1.3945	3.6033	3.6033		3.5733	4.8634	2.3990	4.5750	4.9582	1.3966	4.5525	5.9375	2.7808	4.9869	5.9824	2.4192	3.7810	2.9353	1.0755	3.7107	5.2472	3.3780	5.3117	5.3839	2.1430	5.2771	6.9269	3.8582	5.9334	6.9940	3.3967
C9	2.5257	2.6118	1.3994	3.8053	3.2606	2.3990	4.8634	3.5733		4.3349	4.3349	2.7728	6.0757	4.7934	1.3910	5.6588	5.3832	2.4139	6.4182	5.5813	3.3800	4.9774	3.2699	1.0783	3.9940	4.6270	3.8502	6.9306	5.3524	2.1410	6.2713	6.2721	3.3915	7.4579	6.5716
C10	2.5257	2.6118	3.2606	1.3994	3.8053	3.5733	2.3990	4.8634	4.3349		4.3349	4.7934	2.7728	6.0757	5.3832	1.3910	5.6588	5.5813	2.4139	6.4182	3.2699	3.3800	4.9774	4.6270	1.0783	3.9940	5.3524	3.8502	6.9306	6.2721	2.1410	6.2713	6.5716	3.3915	7.4579
C11	2.5257	2.6118	3.8053	3.2606	1.3994	4.8634	3.5733	2.3990	4.3349	4.3349		6.0757	4.7934	2.7728	5.6588	5.3832	1.3910	6.4182	5.5813	2.4139	4.9774	3.2699	3.3800	3.9940	4.6270	1.0783	6.9306	5.3524	3.8502	6.2713	6.2721	2.1410	7.4579	6.5716	3.3915
C12	3.8570	4.4860	2.4262	4.3507	4.7149	1.3966	4.9582	4.5750	2.7728	4.7934	6.0757		5.8408	5.8408	2.4044	5.7024	7.0781	1.3910	6.1771	6.9835	2.1379	5.0870	3.7252	3.8511	4.7765	6.5016	1.0775	6.5235	6.0859	3.3838	6.3016	8.0930	2.1473	7.0517	7.9442
C13	3.8570	4.4860	4.7149	2.4262	4.3507	4.5750	1.3966	4.9582	6.0757	2.7728	4.7934	5.8408		5.8408	7.0781	2.4044	5.7024	6.9835	1.3910	6.1771	3.7252	2.1379	5.0870	6.5016	3.8511	4.7765	6.0859	1.0775	6.5235	8.0930	3.3838	6.3016	7.9442	2.1473	7.0517
C14	3.8570	4.4860	4.3507	4.7149	2.4262	4.9582	4.5750	1.3966	4.7934	6.0757	2.7728	5.8408	5.8408		5.7024	7.0781	2.4044	6.1771	6.9835	1.3910	5.0870	3.7252	2.1379	4.7765	6.5016	3.8511	6.5235	6.0859	1.0775	6.3016	8.0930	3.3838	7.0517	7.9442	2.1473
C15	3.8208	3.9729	2.4304	4.9549	4.5185	2.7809	5.9375	4.5525	1.3910	5.3832	5.6588	2.4044	7.0781	5.7024		6.6178	6.6178	1.3954	7.3806	6.6424	3.8561	6.0303	3.9973	2.1374	4.9969	6.0084	3.3841	7.8984	6.0601	1.0774	7.1529	7.5371	2.1507	8.3746	7.5743
C16	3.8208	3.9729	4.5185	2.4304	4.9549	4.5525	2.7809	5.9375	5.6588	1.3910	5.3832	5.7024	2.4044	7.0781	6.6178		6.6178	6.6424	1.3954	7.3806	3.9973	3.8561	6.0303	6.0084	2.1374	4.9969	6.0601	3.3841	7.8984	7.5371	1.0774	7.1529	7.5743	2.1507	8.3746
C17	3.8208	3.9729	4.9549	4.5185	2.4304	5.9375	4.5525	2.7808	5.3832	5.6588	1.3910	7.0781	5.7024	2.4044	6.6178	6.6178		7.3806	6.6424	1.3954	6.0303	3.9973	3.8561	4.9969	6.0084	2.1374	7.8984	6.0601	3.3841	7.1529	7.5371	1.0774	8.3746	7.5743	2.1507
C18	4.3498	4.7460	2.8139	5.1817	5.1282	2.4192	5.9824	4.9869	2.4139	5.5813	6.4182	1.3910	6.9835	6.1771	1.3954	6.6424	7.3806		7.2821	7.2821	3.3858	6.0813	4.1966	3.3866	5.3370	6.8306	2.1445	7.7274	6.4013	2.1492	7.1720	8.3682	1.0772	8.2013	8.2121
C19	4.3498	4.7460	5.1282	2.8139	5.1817	4.9869	2.4192	5.9824	6.4182	2.4139	5.5813	6.1771	1.3910	6.9835	7.3806	1.3954	6.6424	7.2821		7.2821	4.1966	3.3858	6.0813	6.8306	3.3866	5.3370	6.4013	2.1445	7.7274	8.3682	2.1492	7.1720	8.2121	1.0772	8.2013
C20	4.3498	4.7460	5.1817	5.1282	2.8139	5.9824	4.9869	2.4192	5.5813	6.4182	2.4139	6.9835	6.1771	1.3910	6.6424	7.3806	1.3954	7.2821	7.2821		6.0813	4.1966	3.3858	5.3370	6.8306	3.3866	7.7274	6.4013	2.1445	7.1720	8.3682	2.1492	8.2013	8.2121	1.0772
H21	2.7957	3.6865	2.1460	2.6461	3.6948	1.0755	2.9353	3.7810	3.3800	3.2699	4.9774	2.1379	3.7252	5.0870	3.8561	3.9973	6.0303	3.3858	4.1966	6.0813		3.1676	3.1676	4.2759	3.6902	5.3458	2.4508	4.3864	5.5095	4.9335	4.7936	7.0018	4.2750	5.0868	7.0785
H22	2.7957	3.6865	3.6948	2.1460	2.6461	3.7810	1.0755	2.9353	4.9774	3.3800	3.2699	5.0870	2.1379	3.7252	6.0303	3.8561	3.9973	6.0813	3.3858	4.1966	3.1676		3.1676	5.3458	4.2759	3.6902	5.5095	2.4508	4.3864	7.0018	4.9335	4.7936	7.0785	4.2750	5.0868
H23	2.7957	3.6865	2.6461	3.6948	2.1460	2.9353	3.7810	1.0755	3.2699	4.9774	3.3800	3.7252	5.0870	2.1379	3.9973	6.0303	3.8561	4.1966	6.0813	3.3858	3.1676	3.1676		3.6902	5.3458	4.2759	4.3864	5.5095	2.4508	4.7936	7.0018	4.9335	5.0868	7.0785	4.2750
H24	2.6973	2.4191	2.1464	4.1208	3.2117	3.3780	5.2472	3.7107	1.0783	4.6270	3.9940	3.8511	6.5016	4.7765	2.1374	6.0084	4.9969	3.3866	6.8306	5.3370	4.2759	5.3458	3.6902		4.1855	4.1855	4.9285	7.3784	5.4351	2.4546	6.5926	5.7776	4.2770	7.8877	6.2943
H25	2.6973	2.4191	3.2117	2.1464	4.1208	3.7107	3.3780	5.2472	3.9940	1.0783	4.6270	4.7765	3.8511	6.5016	4.9969	2.1374	6.0084	5.3370	3.3866	6.8306	3.6902	4.2759	5.3458	4.1855		4.1855	5.4351	4.9285	7.3784	5.7776	2.4546	6.5926	6.2943	4.2770	7.8877
H26	2.6973	2.4191	4.1208	3.2117	2.1464	5.2472	3.7107	3.3780	4.6270	3.9940	1.0783	6.5016	4.7765	3.8511	6.0084	4.9969	2.1374	6.8306	5.3370	3.3866	5.3458	3.6902	4.2759	4.1855	4.1855		7.3784	5.4351	4.9285	6.5926	5.7776	2.4546	7.8877	6.2943	4.2770
H27	4.7189	5.4206	3.3960	4.9714	5.5525	2.1430	5.3839	5.3117	3.8502	5.3524	6.9306	1.0775	6.0859	6.5235	3.3841	6.0601	7.8984	2.1445	6.4013	7.7274	2.4508	5.5095	4.3864	4.9285	5.4351	7.3784		6.6654	6.6654	4.2797	6.6231	8.9290	2.4761	7.1703	8.6575
H28	4.7189	5.4206	5.5525	3.3960	4.9714	5.3117	2.1430	5.3839	6.9306	3.8502	5.3524	6.5235	1.0775	6.0859	7.8984	3.3841	6.0601	7.7274	2.1445	6.4013	4.3864	2.4508	5.5095	7.3784	4.9285	5.4351	6.6654		6.6654	8.9290	4.2797	6.6231	8.6575	2.4761	7.1703
H29	4.7189	5.4206	4.9714	5.5525	3.3960	5.3839	5.3117	2.1430	5.3524	6.9306	3.8502	6.0859	6.5235	1.0775	6.0601	7.8984	3.3841	6.4013	7.7274	2.1445	5.5095	4.3864	2.4508	5.4351	7.3784	4.9285	6.6654	6.6654		6.6231	8.9290	4.2797	7.1703	8.6575	2.4761
H30	4.6666	4.6542	3.4016	5.8931	5.2541	3.8582	6.9269	5.2771	2.1410	6.2721	6.2713	3.3838	8.0930	6.3016	1.0774	7.5371	7.1529	2.1492	8.3682	7.1720	4.9335	7.0018	4.7936	2.4546	5.7776	6.5926	4.2797	8.9290	6.6231		8.0164	8.0164	2.4808	9.3673	8.0456
H31	4.6666	4.6542	5.2541	3.4016	5.8931	5.2771	3.8582	6.9269	6.2713	2.1410	6.2721	6.3016	3.3838	8.0930	7.1529	1.0774	7.5371	7.1720	2.1492	8.3682	4.7936	4.9335	7.0018	6.5926	2.4546	5.7776	6.6231	4.2797	8.9290	8.0164		8.0164	8.0456	2.4808	9.3673
H32	4.6666	4.6542	5.8931	5.2541	3.4016	6.9269	5.2771	3.8582	6.2721	6.2713	2.1410	8.0930	6.3016	3.3838	7.5371	7.1529	1.0774	8.3682	7.1720	2.1492	7.0018	4.7936	4.9335	5.7776	6.5926	2.4546	8.9290	6.6231	4.2797	8.0164	8.0164		9.3673	8.0456	2.4808
H33	5.4269	5.7998	3.8911	6.2290	6.1685	3.3967	6.9940	5.9334	3.3915	6.5716	7.4579	2.1473	7.9442	7.0517	2.1507	7.5743	8.3746	1.0772	8.2121	8.2013	4.2750	7.0785	5.0868	4.2770	6.2943	7.8877	2.4761	8.6575	7.1703	2.4808	8.0456	9.3673		9.0894	9.0894
H34	5.4269	5.7998	6.1685	3.8911	6.2290	5.9334	3.3967	6.9940	7.4579	3.3915	6.5716	7.0517	2.1473	7.9442	8.3746	2.1507	7.5743	8.2013	1.0772	8.2121	5.0868	4.2750	7.0785	7.8877	4.2770	6.2943	7.1703	2.4761	8.6575	9.3673	2.4808	8.0456	9.0894		9.0894
H35	5.4269	5.7998	6.2290	6.1685	3.8911	6.9940	5.9334	3.3967	6.5716	7.4579	3.3915	7.9442	7.0517	2.1473	7.5743	8.3746	2.1507	8.2121	8.2013	1.0772	7.0785	5.0868	4.2750	6.2943	7.8877	4.2770	8.6575	7.1703	2.4761	8.0456	9.3673	2.4808	9.0894	9.0894

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	118.589
C1	C4	C7	123.075	C1	C4	C10	118.589
C1	C5	C8	123.075	C1	C5	C11	118.589
H2	C1	C3	105.696	H2	C1	C4	105.696
H2	C1	C5	105.696	C3	C1	C4	112.968
C3	C1	C5	112.968	C3	C6	C12	120.747
C3	C6	H21	120.095	C3	C9	C15	121.143
C3	C9	H24	119.495	C4	C1	C5	112.968
C4	C7	C13	120.747	C4	C7	H22	120.095
C4	C10	C16	121.143	C4	C10	H25	119.495
C5	C8	C14	120.747	C5	C8	H23	120.095
C5	C11	C17	121.143	C5	C11	H26	119.495
C6	C3	C9	118.330	C6	C12	C18	120.421
C6	C12	H27	119.480	C7	C4	C10	118.330
C7	C13	C19	120.421	C7	C13	H28	119.480
C8	C5	C11	118.330	C8	C14	C20	120.421
C8	C14	H29	119.480	C9	C15	C18	120.066
C9	C15	H30	119.767	C10	C16	C19	120.066
C10	C16	H31	119.767	C11	C17	C20	120.066
C11	C17	H32	119.767	C12	C5	H21	26.014
C12	C18	C15	119.290	C12	C18	H33	120.380
C13	C7	H22	119.156	C13	C19	C16	119.290
C13	C19	H34	120.380	C14	C8	H23	119.156
C14	C20	C17	119.290	C14	C20	H35	120.380
C15	C9	H24	119.361	C15	C18	H33	120.329
C16	C10	H25	119.361	C16	C19	H34	120.329
C17	C11	H26	119.361	C17	C20	H35	120.329
C18	C12	H27	120.097	C18	C15	H30	120.167
C19	C13	H28	120.097	C19	C16	H31	120.167
C20	C14	H29	120.097	C20	C17	H32	120.167

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.327
2	H	0.293
3	C	0.227
4	C	0.227
5	C	0.227
6	C	-0.323
7	C	-0.323
8	C	-0.323
9	C	-0.400
10	C	-0.400
11	C	-0.400
12	C	-0.233
13	C	-0.233
14	C	-0.233
15	C	-0.231
16	C	-0.231
17	C	-0.231
18	C	-0.266
19	C	-0.266
20	C	-0.266
21	H	0.274
22	H	0.274
23	H	0.274
24	H	0.256
25	H	0.256
26	H	0.256
27	H	0.237
28	H	0.237
29	H	0.237
30	H	0.236
31	H	0.236
32	H	0.236
33	H	0.234
34	H	0.234
35	H	0.234

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	0.003	0.003
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-107.523	0.000	0.000
y	0.000	-107.523	0.000
z	0.000	0.000	-106.344

Traceless
	x	y	z
x	-0.589	0.000	0.000
y	0.000	-0.589	0.000
z	0.000	0.000	1.178

Polar
3z²-r²	2.357
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	30.792	0.000	0.000
y	0.000	30.792	0.000
z	0.000	0.000	24.205

<r²> (average value of r²) Å²

<r²>	1050.044
(<r²>)^1/2	32.404

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: HF/CEP-121G*

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/CEP-121G*

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)