CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-113.277829
Energy at 298.15K
HF Energy	-113.277829
Nuclear repulsion energy	632.722611

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-31G

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	3421	3083	19.83	384.55	0.00	0.01
2	A	3408	3072	15.19	134.83	0.02	0.05
3	A	3391	3057	97.20	7.41	0.08	0.14
4	A	3374	3041	0.09	67.73	0.60	0.75
5	A	3364	3032	3.00	1.88	0.66	0.80
6	A	3235	2916	20.48	54.57	0.05	0.10
7	A	1798	1621	0.00	24.24	0.46	0.63
8	A	1768	1594	3.08	5.63	0.68	0.81
9	A	1652	1489	1.08	0.23	0.18	0.31
10	A	1596	1439	16.32	0.21	0.18	0.31
11	A	1482	1336	1.40	0.61	0.21	0.35
12	A	1370	1235	0.01	4.15	0.05	0.09
13	A	1315	1185	0.58	2.25	0.65	0.79
14	A	1276	1150	0.14	11.12	0.00	0.01
15	A	1266	1141	0.19	1.75	0.04	0.08
16	A	1193	1075	12.64	0.34	0.43	0.60
17	A	1160	1046	0.00	0.41	0.09	0.16
18	A	1148	1035	0.13	0.69	0.04	0.07
19	A	1122	1011	0.17	17.37	0.00	0.00
20	A	1090	983	1.67	0.75	0.53	0.69
21	A	1085	978	0.04	126.46	0.02	0.03
22	A	1002	903	0.07	14.66	0.75	0.86
23	A	931	840	22.30	7.88	0.03	0.06
24	A	832	750	84.57	7.66	0.01	0.02
25	A	784	706	8.81	2.71	0.01	0.02
26	A	723	652	3.42	4.97	0.03	0.06
27	A	675	608	0.22	3.23	0.74	0.85
28	A	524	473	4.14	0.21	0.34	0.51
29	A	461	415	0.05	0.28	0.00	0.01
30	A	284	256	0.10	5.58	0.03	0.07
31	A	238	215	0.50	0.82	0.57	0.73
32	A	92	83	0.47	0.95	0.51	0.67
33	A	61	55	0.01	12.21	0.75	0.86
34	E	3420	3083	16.93	135.38	0.75	0.86
34	E	3420	3083	16.93	135.38	0.75	0.86
35	E	3408	3072	95.23	67.31	0.75	0.86
35	E	3408	3072	95.23	67.31	0.75	0.86
36	E	3391	3057	34.67	88.93	0.75	0.86
36	E	3391	3057	34.67	88.93	0.75	0.86
37	E	3374	3041	4.51	95.40	0.75	0.86
37	E	3374	3041	4.51	95.40	0.75	0.86
38	E	3363	3032	6.10	24.48	0.75	0.86
38	E	3363	3032	6.10	24.48	0.75	0.86
39	E	1795	1618	15.70	28.00	0.75	0.86
39	E	1795	1618	15.70	28.00	0.75	0.86
40	E	1774	1599	0.22	18.14	0.75	0.86
40	E	1774	1599	0.22	18.14	0.75	0.86
41	E	1654	1491	27.81	1.32	0.75	0.86
41	E	1654	1491	27.81	1.32	0.75	0.86
42	E	1607	1448	9.97	0.72	0.75	0.86
42	E	1607	1448	9.97	0.72	0.75	0.86
43	E	1505	1357	0.25	2.23	0.75	0.86
43	E	1505	1357	0.25	2.23	0.75	0.86
44	E	1448	1305	2.81	8.06	0.75	0.86
44	E	1448	1305	2.81	8.06	0.75	0.86
45	E	1377	1242	1.94	1.59	0.75	0.86
45	E	1377	1242	1.94	1.59	0.75	0.86
46	E	1318	1188	1.81	4.85	0.75	0.86
46	E	1318	1188	1.81	4.85	0.75	0.86
47	E	1311	1182	0.26	2.52	0.75	0.86
47	E	1311	1182	0.26	2.52	0.75	0.86
48	E	1269	1144	0.15	2.80	0.75	0.86
48	E	1269	1144	0.15	2.80	0.75	0.86
49	E	1187	1070	0.74	0.58	0.75	0.86
49	E	1187	1070	0.74	0.58	0.75	0.86
50	E	1159	1045	0.10	0.02	0.75	0.86
50	E	1159	1045	0.10	0.02	0.75	0.86
51	E	1146	1033	0.14	0.13	0.75	0.86
51	E	1146	1033	0.14	0.13	0.75	0.86
52	E	1125	1014	9.39	3.36	0.75	0.86
52	E	1125	1014	9.39	3.36	0.75	0.86
53	E	1087	980	0.96	15.30	0.75	0.86
53	E	1087	980	0.96	15.30	0.75	0.86
54	E	1081	975	1.63	8.39	0.75	0.86
54	E	1081	975	1.63	8.39	0.75	0.86
55	E	997	899	0.20	5.59	0.75	0.86
55	E	997	899	0.20	5.59	0.75	0.86
56	E	944	851	4.42	8.48	0.75	0.86
56	E	944	851	4.42	8.48	0.75	0.86
57	E	871	785	68.72	4.65	0.75	0.86
57	E	871	785	68.72	4.65	0.75	0.86
58	E	792	714	41.44	0.39	0.75	0.86
58	E	792	714	41.44	0.39	0.75	0.86
59	E	679	612	4.89	9.25	0.75	0.86
59	E	679	612	4.89	9.25	0.75	0.86
60	E	664	599	12.77	8.02	0.75	0.86
60	E	664	599	12.77	8.02	0.75	0.86
61	E	550	496	4.83	1.18	0.75	0.86
61	E	550	496	4.83	1.18	0.75	0.86
62	E	456	411	0.10	0.02	0.75	0.86
62	E	456	411	0.10	0.02	0.75	0.86
63	E	323	291	0.38	1.04	0.75	0.86
63	E	323	291	0.38	1.04	0.75	0.86
64	E	253	228	0.52	3.89	0.75	0.86
64	E	253	228	0.52	3.89	0.75	0.86
65	E	70	63	0.28	6.75	0.75	0.86
65	E	70	63	0.28	6.75	0.75	0.86
66	E	36	33	0.03	4.97	0.75	0.86
66	E	36	33	0.03	4.97	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 68992.1 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 62189.5 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-31G

A	B	C
0.01278	0.01278	0.00742

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

Geometric Data calculated at HF/CEP-31G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.759
H2	0.000	0.000	1.847
C3	0.000	1.480	0.334
C4	1.282	-0.740	0.334
C5	-1.282	-0.740	0.334
C6	0.733	1.954	-0.773
C7	1.326	-1.612	-0.773
C8	-2.059	-0.342	-0.773
C9	-0.788	2.394	1.069
C10	2.467	-0.515	1.069
C11	-1.679	-1.879	1.069
C12	0.670	3.313	-1.144
C13	2.534	-2.237	-1.144
C14	-3.204	-1.076	-1.144
C15	-0.849	3.751	0.705
C16	3.673	-1.141	0.705
C17	-2.824	-2.611	0.705
C18	-0.119	4.217	-0.408
C19	3.711	-2.005	-0.408
C20	-3.592	-2.212	-0.408
H21	1.350	1.282	-1.342
H22	0.435	-1.810	-1.342
H23	-1.785	0.528	-1.342
H24	-1.354	2.045	1.916
H25	2.448	0.151	1.916
H26	-1.094	-2.195	1.916
H27	1.235	3.659	-1.994
H28	2.551	-2.899	-1.994
H29	-3.786	-0.760	-1.994
H30	-1.453	4.433	1.279
H31	4.566	-0.958	1.279
H32	-3.113	-3.475	1.279
H33	-0.163	5.255	-0.691
H34	4.633	-2.487	-0.691
H35	-4.470	-2.769	-0.691

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		1.0886	1.5403	1.5403	1.5403	2.5887	2.5887	2.5887	2.5392	2.5392	2.5392	3.8787	3.8787	3.8787	3.8463	3.8463	3.8463	4.3769	4.3769	4.3769	2.8065	2.8065	2.8065	2.7119	2.7119	2.7119	4.7421	4.7421	4.7421	4.6946	4.6946	4.6946	5.4540	5.4540	5.4540
H2	1.0886		2.1174	2.1174	2.1174	3.3497	3.3497	3.3497	2.6378	2.6378	2.6378	4.5135	4.5135	4.5135	4.0120	4.0120	4.0120	4.7836	4.7836	4.7836	3.6925	3.6925	3.6925	2.4534	2.4534	2.4534	5.4465	5.4465	5.4465	4.7001	4.7001	4.7001	5.8384	5.8384	5.8384
C3	1.5403	2.1174		2.5642	2.5642	1.4092	3.5419	2.9637	1.4126	3.2570	3.8272	2.4474	4.7352	4.3573	2.4525	4.5275	4.9851	2.8376	5.1454	5.2044	2.1604	3.7177	2.6268	2.1582	3.2041	4.1486	3.4184	5.5769	4.9769	3.4245	5.2622	5.9283	3.9148	6.1846	6.2517
C4	1.5403	2.1174	2.5642		2.5642	2.9637	1.4092	3.5419	3.8273	1.4126	3.2570	4.3573	2.4474	4.7352	4.9851	2.4525	4.5275	5.2044	2.8376	5.1454	2.6268	2.1604	3.7177	4.1486	2.1582	3.2041	4.9769	3.4184	5.5769	5.9283	3.4245	5.2622	6.2517	3.9148	6.1846
C5	1.5403	2.1174	2.5642	2.5642		3.5419	2.9637	1.4092	3.2570	3.8273	1.4126	4.7352	4.3573	2.4474	4.5275	4.9851	2.4525	5.1454	5.2044	2.8376	3.7177	2.6268	2.1604	3.2041	4.1486	2.1582	5.5769	4.9769	3.4184	5.2622	5.9283	3.4245	6.1846	6.2517	3.9148
C6	2.5887	3.3497	1.4092	2.9637	3.5419		3.6150	3.6150	2.4285	3.5343	4.8893	1.4102	4.5763	4.9825	2.8137	4.5168	5.9730	2.4454	4.9676	6.0163	1.0749	3.8181	2.9495	3.4055	3.6637	5.2711	2.1560	5.3240	5.4112	3.8910	5.2327	6.9629	3.4219	5.9103	7.0275
C7	2.5887	3.3497	3.5419	1.4092	2.9637	3.6150		3.6150	4.8893	2.4285	3.5343	4.9825	1.4102	4.5763	5.9730	2.8137	4.5168	6.0163	2.4454	4.9676	2.9495	1.0749	3.8181	5.2711	3.4055	3.6637	5.4112	2.1560	5.3240	6.9629	3.8910	5.2327	7.0275	3.4219	5.9103
C8	2.5887	3.3497	2.9637	3.5419	1.4092	3.6150	3.6150		3.5343	4.8893	2.4285	4.5763	4.9825	1.4102	4.5168	5.9730	2.8137	4.9676	6.0163	2.4454	3.8181	2.9495	1.0749	3.6637	5.2711	3.4055	5.3240	5.4112	2.1560	5.2327	6.9629	3.8910	5.9103	7.0275	3.4219
C9	2.5392	2.6378	1.4126	3.8273	3.2570	2.4285	4.8893	3.5343		4.3652	4.3652	2.8043	6.1134	4.7726	1.4063	5.7029	5.4153	2.4394	6.4635	5.5909	3.4081	4.9977	3.2073	1.0779	4.0274	4.6768	3.8818	6.9670	5.3212	2.1557	6.3202	6.3166	3.4166	7.5031	6.5808
C10	2.5392	2.6378	3.2570	1.4126	3.8273	3.5343	2.4285	4.8893	4.3652		4.3652	4.7726	2.8043	6.1134	5.4153	1.4063	5.7029	5.5909	2.4394	6.4635	3.2073	3.4081	4.9977	4.6768	1.0779	4.0274	5.3212	3.8818	6.9670	6.3166	2.1557	6.3202	6.5808	3.4166	7.5031
C11	2.5392	2.6378	3.8272	3.2570	1.4126	4.8893	3.5343	2.4285	4.3652	4.3652		6.1134	4.7726	2.8043	5.7029	5.4153	1.4063	6.4635	5.5909	2.4394	4.9977	3.2073	3.4081	4.0274	4.6768	1.0779	6.9670	5.3212	3.8818	6.3202	6.3166	2.1557	7.5031	6.5808	3.4166
C12	3.8787	4.5135	2.4474	4.3573	4.7352	1.4102	4.9825	4.5763	2.8043	4.7726	6.1134		5.8545	5.8545	2.4325	5.6809	7.1216	1.4073	6.1706	7.0163	2.1511	5.1319	3.7178	3.8822	4.7463	6.5433	1.0775	6.5458	6.0964	3.4110	6.2686	8.1402	2.1614	7.0389	7.9756
C13	3.8787	4.5135	4.7352	2.4474	4.3573	4.5763	1.4102	4.9825	6.1134	2.8043	4.7726	5.8545		5.8545	7.1216	2.4325	5.6809	7.0163	1.4073	6.1706	3.7178	2.1511	5.1319	6.5433	3.8822	4.7463	6.0964	1.0775	6.5458	8.1402	3.4110	6.2686	7.9756	2.1614	7.0389
C14	3.8787	4.5135	4.3573	4.7352	2.4474	4.9825	4.5763	1.4102	4.7726	6.1134	2.8043	5.8545	5.8545		5.6809	7.1216	2.4325	6.1706	7.0163	1.4073	5.1319	3.7178	2.1511	4.7463	6.5433	3.8822	6.5458	6.0964	1.0775	6.2686	8.1402	3.4110	7.0389	7.9756	2.1614
C15	3.8463	4.0120	2.4525	4.9851	4.5275	2.8137	5.9730	4.5168	1.4063	5.4153	5.7029	2.4325	7.1216	5.6809		6.6614	6.6614	1.4103	7.4277	6.6574	3.8885	6.0631	3.9315	2.1529	5.0298	6.0733	3.4109	7.9413	6.0218	1.0774	7.1991	7.5946	2.1637	8.4205	7.5875
C16	3.8463	4.0120	4.5275	2.4525	4.9851	4.5168	2.8137	5.9730	5.7029	1.4063	5.4153	5.6809	2.4325	7.1216	6.6614		6.6614	6.6574	1.4103	7.4277	3.9315	3.8885	6.0631	6.0733	2.1529	5.0298	6.0218	3.4109	7.9413	7.5946	1.0774	7.1991	7.5875	2.1637	8.4205
C17	3.8463	4.0120	4.9851	4.5275	2.4525	5.9730	4.5168	2.8137	5.4153	5.7029	1.4063	7.1216	5.6809	2.4325	6.6614	6.6614		7.4277	6.6574	1.4103	6.0631	3.9315	3.8885	5.0298	6.0733	2.1529	7.9413	6.0218	3.4109	7.1991	7.5946	1.0774	8.4205	7.5875	2.1637
C18	4.3769	4.7836	2.8376	5.2044	5.1454	2.4454	6.0163	4.9676	2.4394	5.5909	6.4635	1.4073	7.0163	6.1706	1.4103	6.6574	7.4277		7.3066	7.3066	3.4121	6.1235	4.1539	3.4129	5.3411	6.8896	2.1583	7.7637	6.3819	2.1621	7.1818	8.4249	1.0772	8.2217	8.2345
C19	4.3769	4.7836	5.1454	2.8376	5.2044	4.9676	2.4454	6.0163	6.4635	2.4394	5.5909	6.1706	1.4073	7.0163	7.4277	1.4103	6.6574	7.3066		7.3066	4.1539	3.4121	6.1235	6.8896	3.4129	5.3411	6.3819	2.1583	7.7637	8.4249	2.1621	7.1818	8.2345	1.0772	8.2217
C20	4.3769	4.7836	5.2044	5.1454	2.8376	6.0163	4.9676	2.4454	5.5909	6.4635	2.4394	7.0163	6.1706	1.4073	6.6574	7.4277	1.4103	7.3066	7.3066		6.1235	4.1539	3.4121	5.3411	6.8896	3.4129	7.7637	6.3819	2.1583	7.1818	8.4249	2.1621	8.2217	8.2345	1.0772
H21	2.8065	3.6925	2.1604	2.6268	3.7177	1.0749	2.9495	3.8181	3.4081	3.2073	4.9977	2.1511	3.7178	5.1319	3.8885	3.9315	6.0631	3.4121	4.1539	6.1235		3.2238	3.2238	4.3021	3.6197	5.3548	2.4674	4.3984	5.5648	4.9658	4.7153	7.0295	4.3013	5.0403	7.1202
H22	2.8065	3.6925	3.7177	2.1604	2.6268	3.8181	1.0749	2.9495	4.9977	3.4081	3.2073	5.1319	2.1511	3.7178	6.0631	3.8885	3.9315	6.1235	3.4121	4.1539	3.2238		3.2238	5.3548	4.3021	3.6197	5.5648	2.4674	4.3984	7.0295	4.9658	4.7153	7.1202	4.3013	5.0403
H23	2.8065	3.6925	2.6268	3.7177	2.1604	2.9495	3.8181	1.0749	3.2073	4.9977	3.4081	3.7178	5.1319	2.1511	3.9315	6.0631	3.8885	4.1539	6.1235	3.4121	3.2238	3.2238		3.6197	5.3548	4.3021	4.3984	5.5648	2.4674	4.7153	7.0295	4.9658	5.0403	7.1202	4.3013
H24	2.7119	2.4534	2.1582	4.1486	3.2041	3.4055	5.2711	3.6637	1.0779	4.6768	4.0274	3.8822	6.5433	4.7463	2.1529	6.0733	5.0298	3.4129	6.8896	5.3411	4.3021	5.3548	3.6197		4.2477	4.2477	4.9597	7.4147	5.3915	2.4744	6.6688	5.8282	4.3041	7.9481	6.2985
H25	2.7119	2.4534	3.2041	2.1582	4.1486	3.6637	3.4055	5.2711	4.0274	1.0779	4.6768	4.7463	3.8822	6.5433	5.0298	2.1529	6.0733	5.3411	3.4129	6.8896	3.6197	4.3021	5.3548	4.2477		4.2477	5.3915	4.9597	7.4147	5.8282	2.4744	6.6688	6.2985	4.3041	7.9482
H26	2.7119	2.4534	4.1486	3.2041	2.1582	5.2711	3.6637	3.4055	4.6768	4.0274	1.0779	6.5433	4.7463	3.8822	6.0733	5.0298	2.1529	6.8896	5.3411	3.4129	5.3548	3.6197	4.3021	4.2477	4.2477		7.4147	5.3915	4.9597	6.6688	5.8282	2.4744	7.9482	6.2985	4.3041
H27	4.7421	5.4465	3.4184	4.9769	5.5769	2.1560	5.4112	5.3240	3.8818	5.3212	6.9670	1.0775	6.0964	6.5458	3.4109	6.0218	7.9413	2.1583	6.3819	7.7637	2.4674	5.5648	4.3984	4.9597	5.3915	7.4147		6.6883	6.6883	4.3057	6.5670	8.9727	2.4902	7.1421	8.6922
H28	4.7421	5.4465	5.5769	3.4184	4.9769	5.3240	2.1560	5.4112	6.9670	3.8818	5.3212	6.5458	1.0775	6.0964	7.9413	3.4109	6.0218	7.7637	2.1583	6.3819	4.3984	2.4674	5.5648	7.4147	4.9597	5.3915	6.6883		6.6883	8.9727	4.3057	6.5670	8.6922	2.4902	7.1421
H29	4.7421	5.4465	4.9769	5.5769	3.4184	5.4112	5.3240	2.1560	5.3212	6.9670	3.8818	6.0964	6.5458	1.0775	6.0218	7.9413	3.4109	6.3819	7.7637	2.1583	5.5648	4.3984	2.4674	5.3915	7.4147	4.9597	6.6883	6.6883		6.5670	8.9727	4.3057	7.1421	8.6922	2.4902
H30	4.6946	4.7001	3.4245	5.9283	5.2622	3.8910	6.9629	5.2327	2.1557	6.3166	6.3202	3.4110	8.1402	6.2686	1.0774	7.5946	7.1991	2.1621	8.4249	7.1818	4.9658	7.0295	4.7153	2.4744	5.8282	6.6688	4.3057	8.9727	6.5670		8.0811	8.0811	2.4943	9.4239	8.0530
H31	4.6946	4.7001	5.2622	3.4245	5.9283	5.2327	3.8910	6.9629	6.3202	2.1557	6.3166	6.2686	3.4110	8.1402	7.1991	1.0774	7.5946	7.1818	2.1621	8.4249	4.7153	4.9658	7.0295	6.6688	2.4744	5.8282	6.5670	4.3057	8.9727	8.0811		8.0811	8.0530	2.4943	9.4239
H32	4.6946	4.7001	5.9283	5.2622	3.4245	6.9629	5.2327	3.8910	6.3166	6.3202	2.1557	8.1402	6.2686	3.4110	7.5946	7.1991	1.0774	8.4249	7.1818	2.1621	7.0295	4.7153	4.9658	5.8282	6.6688	2.4744	8.9727	6.5670	4.3057	8.0811	8.0811		9.4239	8.0530	2.4943
H33	5.4540	5.8384	3.9148	6.2517	6.1846	3.4219	7.0275	5.9103	3.4166	6.5808	7.5031	2.1614	7.9756	7.0389	2.1637	7.5875	8.4205	1.0772	8.2345	8.2217	4.3013	7.1202	5.0403	4.3041	6.2985	7.9482	2.4902	8.6922	7.1421	2.4943	8.0530	9.4239		9.1070	9.1070
H34	5.4540	5.8384	6.1846	3.9148	6.2517	5.9103	3.4219	7.0275	7.5031	3.4166	6.5808	7.0389	2.1614	7.9756	8.4205	2.1637	7.5875	8.2217	1.0772	8.2345	5.0403	4.3013	7.1202	7.9481	4.3041	6.2985	7.1421	2.4902	8.6922	9.4239	2.4943	8.0530	9.1070		9.1070
H35	5.4540	5.8384	6.2517	6.1846	3.9148	7.0275	5.9103	3.4219	6.5808	7.5031	3.4166	7.9756	7.0389	2.1614	7.5875	8.4205	2.1637	8.2345	8.2217	1.0772	7.1202	5.0403	4.3013	6.2985	7.9482	4.3041	8.6922	7.1421	2.4902	8.0530	9.4239	2.4943	9.1070	9.1070

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.663	C1	C3	C9	118.549
C1	C4	C7	122.663	C1	C4	C10	118.549
C1	C5	C8	122.663	C1	C5	C11	118.549
H2	C1	C3	106.025	H2	C1	C4	106.025
H2	C1	C5	106.025	C3	C1	C4	112.686
C3	C1	C5	112.686	C3	C6	C12	120.465
C3	C6	H21	120.253	C3	C9	C15	120.917
C3	C9	H24	119.525	C4	C1	C5	112.686
C4	C7	C13	120.465	C4	C7	H22	120.253
C4	C10	C16	120.917	C4	C10	H25	119.525
C5	C8	C14	120.465	C5	C8	H23	120.253
C5	C11	C17	120.917	C5	C11	H26	119.525
C6	C3	C9	118.778	C6	C12	C18	120.436
C6	C12	H27	119.548	C7	C4	C10	118.778
C7	C13	C19	120.436	C7	C13	H28	119.548
C8	C5	C11	118.778	C8	C14	C20	120.436
C8	C14	H29	119.548	C9	C15	C18	120.016
C9	C15	H30	119.855	C10	C16	C19	120.016
C10	C16	H31	119.855	C11	C17	C20	120.016
C11	C17	H32	119.855	C12	C5	H21	26.106
C12	C18	C15	119.387	C12	C18	H33	120.326
C13	C7	H22	119.283	C13	C19	C16	119.387
C13	C19	H34	120.326	C14	C8	H23	119.283
C14	C20	C17	119.387	C14	C20	H35	120.326
C15	C9	H24	119.558	C15	C18	H33	120.286
C16	C10	H25	119.558	C16	C19	H34	120.286
C17	C11	H26	119.558	C17	C20	H35	120.286
C18	C12	H27	120.016	C18	C15	H30	120.129
C19	C13	H28	120.016	C19	C16	H31	120.129
C20	C14	H29	120.016	C20	C17	H32	120.129

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.468
2	H	0.171
3	C	-0.086
4	C	-0.086
5	C	-0.086
6	C	-0.003
7	C	-0.003
8	C	-0.003
9	C	-0.167
10	C	-0.167
11	C	-0.167
12	C	-0.412
13	C	-0.412
14	C	-0.412
15	C	-0.315
16	C	-0.315
17	C	-0.315
18	C	-0.238
19	C	-0.238
20	C	-0.238
21	H	0.295
22	H	0.295
23	H	0.295
24	H	0.267
25	H	0.267
26	H	0.267
27	H	0.253
28	H	0.253
29	H	0.253
30	H	0.255
31	H	0.255
32	H	0.255
33	H	0.251
34	H	0.251
35	H	0.251

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	-0.051	0.051
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-108.624	0.000	0.000
y	0.000	-108.624	0.000
z	0.000	0.000	-108.108

Traceless
	x	y	z
x	-0.258	0.000	0.000
y	0.000	-0.258	0.000
z	0.000	0.000	0.516

Polar
3z²-r²	1.032
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	29.337	0.000	0.000
y	0.000	29.337	0.000
z	0.000	0.000	22.758

<r²> (average value of r²) Å²

<r²>	1058.356
(<r²>)^1/2	32.532

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: HF/CEP-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: HF/CEP-31G

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)