CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-731.237738
Energy at 298.15K
HF Energy	-728.818783
Nuclear repulsion energy	1286.897634

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	3060	4.41
2	A	3237	3053	15.72
3	A	3229	3044	25.80
4	A	3219	3036	0.04
5	A	3207	3024	6.85
6	A	3053	2879	9.22
7	A	1676	1580	0.06
8	A	1653	1559	2.38
9	A	1550	1461	1.87
10	A	1504	1419	14.77
11	A	1468	1385	1.06
12	A	1364	1286	3.20
13	A	1235	1165	0.31
14	A	1215	1146	0.01
15	A	1213	1144	0.16
16	A	1130	1066	10.03
17	A	1068	1007	0.05
18	A	1024	966	0.13
19	A	895	844	0.01
20	A	890	839	0.28
21	A	875	825	0.24
22	A	837	789	0.10
23	A	833	785	0.67
24	A	733	691	42.14
25	A	684	645	11.62
26	A	631	595	0.66
27	A	526	496	0.15
28	A	456	430	2.04
29	A	399	376	0.02
30	A	274	258	0.10
31	A	213	201	0.39
32	A	85	80	0.23
33	A	45	43	0.01
34	E	3245	3060	26.22
34	E	3245	3060	26.22
35	E	3237	3052	14.70
35	E	3237	3052	14.70
36	E	3228	3044	5.57
36	E	3228	3044	5.57
37	E	3219	3035	0.07
37	E	3219	3035	0.07
38	E	3207	3024	4.78
38	E	3207	3024	4.78
39	E	1671	1576	7.96
39	E	1671	1576	7.96
40	E	1657	1563	0.55
40	E	1657	1563	0.55
41	E	1551	1463	24.49
41	E	1551	1463	24.49
42	E	1508	1422	5.82
42	E	1508	1422	5.82
43	E	1479	1395	1.53
43	E	1479	1395	1.53
44	E	1380	1301	0.03
44	E	1380	1301	0.03
45	E	1309	1235	3.75
45	E	1309	1235	3.75
46	E	1242	1172	0.92
46	E	1242	1172	0.92
47	E	1232	1162	2.06
47	E	1232	1162	2.06
48	E	1215	1146	0.04
48	E	1215	1146	0.04
49	E	1125	1061	0.40
49	E	1125	1061	0.40
50	E	1071	1010	6.76
50	E	1071	1010	6.76
51	E	1023	965	2.27
51	E	1023	965	2.27
52	E	898	847	1.67
52	E	898	847	1.67
53	E	889	838	0.16
53	E	889	838	0.16
54	E	882	831	0.21
54	E	882	831	0.21
55	E	867	817	0.60
55	E	867	817	0.60
56	E	834	786	0.00
56	E	834	786	0.00
57	E	739	697	53.22
57	E	739	697	53.22
58	E	639	603	21.19
58	E	639	603	21.19
59	E	629	593	6.80
59	E	629	593	6.80
60	E	545	514	0.50
60	E	545	514	0.50
61	E	472	445	2.46
61	E	472	445	2.46
62	E	396	373	0.17
62	E	396	373	0.17
63	E	298	281	0.56
63	E	298	281	0.56
64	E	234	221	0.61
64	E	234	221	0.61
65	E	62	58	0.11
65	E	62	58	0.11
66	E	27	25	0.04
66	E	27	25	0.04

Unscaled Zero Point Vibrational Energy (zpe) 63840.7 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 60201.8 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 MP2/6-31G*

A	B	C
0.01308	0.01308	0.00769

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

Geometric Data calculated at MP2/6-31G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.803
H2	0.000	0.000	1.905
C3	0.000	1.454	0.366
C4	1.259	-0.727	0.366
C5	-1.259	-0.727	0.366
C6	0.679	1.888	-0.780
C7	1.296	-1.532	-0.780
C8	-1.974	-0.356	-0.780
C9	-0.751	2.384	1.099
C10	2.440	-0.542	1.099
C11	-1.689	-1.843	1.099
C12	0.612	3.226	-1.178
C13	2.487	-2.143	-1.178
C14	-3.100	-1.083	-1.178
C15	-0.816	3.720	0.705
C16	3.629	-1.154	0.705
C17	-2.814	-2.566	0.705
C18	-0.134	4.145	-0.439
C19	3.657	-1.956	-0.439
C20	-3.523	-2.189	-0.439
H21	1.275	1.181	-1.351
H22	0.385	-1.695	-1.351
H23	-1.661	0.514	-1.351
H24	-1.288	2.054	1.988
H25	2.423	0.089	1.988
H26	-1.134	-2.142	1.988
H27	1.149	3.550	-2.067
H28	2.500	-2.770	-2.067
H29	-3.649	-0.780	-2.067
H30	-1.396	4.430	1.290
H31	4.535	-1.006	1.290
H32	-3.138	-3.424	1.290
H33	-0.181	5.187	-0.748
H34	4.582	-2.437	-0.748
H35	-4.401	-2.750	-0.748

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		1.1011	1.5186	1.5186	1.5186	2.5555	2.5555	2.5555	2.5171	2.5171	2.5171	3.8347	3.8347	3.8347	3.8097	3.8097	3.8097	4.3295	4.3295	4.3295	2.7684	2.7684	2.7684	2.6980	2.6980	2.6980	4.7073	4.7073	4.7073	4.6703	4.6703	4.6703	5.4168	5.4168	5.4168
H2	1.1011		2.1169	2.1169	2.1169	3.3510	3.3510	3.3510	2.6261	2.6261	2.6261	4.5034	4.5034	4.5034	3.9929	3.9929	3.9929	4.7637	4.7637	4.7637	3.6907	3.6907	3.6907	2.4256	2.4256	2.4256	5.4490	5.4490	5.4490	4.6854	4.6854	4.6854	5.8285	5.8285	5.8285
C3	1.5186	2.1169		2.5190	2.5190	1.4006	3.4509	2.9136	1.4022	3.2367	3.7762	2.4283	4.6383	4.2928	2.4318	4.4822	4.9192	2.8120	5.0650	5.1315	2.1566	3.6079	2.5673	2.1559	3.2191	4.1052	3.4103	5.4783	4.9218	3.4143	5.2411	5.8739	3.8994	6.1139	6.1880
C4	1.5186	2.1169	2.5190		2.5190	2.9136	1.4006	3.4509	3.7762	1.4022	3.2367	4.2928	2.4283	4.6383	4.9192	2.4318	4.4822	5.1315	2.8120	5.0650	2.5673	2.1566	3.6079	4.1052	2.1559	3.2191	4.9218	3.4103	5.4783	5.8739	3.4143	5.2411	6.1880	3.8994	6.1139
C5	1.5186	2.1169	2.5190	2.5190		3.4509	2.9136	1.4006	3.2367	3.7762	1.4022	4.6383	4.2928	2.4283	4.4822	4.9192	2.4318	5.0650	5.1315	2.8120	3.6079	2.5673	2.1566	3.2191	4.1052	2.1559	5.4783	4.9218	3.4103	5.2411	5.8739	3.4143	6.1139	6.1880	3.8994
C6	2.5555	3.3510	1.4006	2.9136	3.4509		3.4750	3.4750	2.4128	3.5406	4.8015	1.3974	4.4363	4.8230	2.7917	4.4902	5.8518	2.4234	4.8748	5.8643	1.0874	3.6403	2.7725	3.3992	3.7330	5.2143	2.1540	5.1641	5.2442	3.8795	5.2463	6.8609	3.4092	5.8259	6.8791
C7	2.5555	3.3510	3.4509	1.4006	2.9136	3.4750		3.4750	4.8015	2.4128	3.5406	4.8230	1.3974	4.4363	5.8518	2.7917	4.4902	5.8643	2.4234	4.8748	2.7725	1.0874	3.6403	5.2143	3.3992	3.7330	5.2442	2.1540	5.1641	6.8609	3.8795	5.2463	6.8791	3.4092	5.8259
C8	2.5555	3.3510	2.9136	3.4509	1.4006	3.4750	3.4750		3.5406	4.8015	2.4128	4.4363	4.8230	1.3974	4.4902	5.8518	2.7917	4.8748	5.8643	2.4234	3.6403	2.7725	1.0874	3.7330	5.2143	3.3992	5.1641	5.2442	2.1540	5.2463	6.8609	3.8795	5.8259	6.8791	3.4092
C9	2.5171	2.6261	1.4022	3.7762	3.2367	2.4128	4.8015	3.5406		4.3294	4.3294	2.7843	6.0141	4.7664	1.3945	5.6446	5.3775	2.4184	6.3747	5.5644	3.4000	4.8925	3.2140	1.0894	4.0161	4.6287	3.8721	6.8670	5.3321	2.1537	6.2823	6.2826	3.4048	7.4228	6.5649
C10	2.5171	2.6261	3.2367	1.4022	3.7762	3.5406	2.4128	4.8015	4.3294		4.3294	4.7664	2.7843	6.0141	5.3775	1.3945	5.6446	5.5644	2.4184	6.3747	3.2140	3.4000	4.8925	4.6287	1.0894	4.0161	5.3321	3.8721	6.8670	6.2826	2.1537	6.2823	6.5649	3.4048	7.4228
C11	2.5171	2.6261	3.7762	3.2367	1.4022	4.8015	3.5406	2.4128	4.3294	4.3294		6.0141	4.7664	2.7843	5.6446	5.3775	1.3945	6.3747	5.5644	2.4184	4.8925	3.2140	3.4000	4.0161	4.6287	1.0894	6.8670	5.3321	3.8721	6.2823	6.2826	2.1537	7.4228	6.5649	3.4048
C12	3.8347	4.5034	2.4283	4.2928	4.6383	1.3974	4.8230	4.4363	2.7843	4.7664	6.0141		5.6871	5.6871	2.4140	5.6416	6.9881	1.3959	6.0555	6.8531	2.1566	4.9293	3.5426	3.8737	4.8100	6.4721	1.0878	6.3483	5.9156	3.4018	6.2753	8.0237	2.1586	6.9289	7.8125
C13	3.8347	4.5034	4.6383	2.4283	4.2928	4.4363	1.3974	4.8230	6.0141	2.7843	4.7664	5.6871		5.6871	6.9881	2.4140	5.6416	6.8531	1.3959	6.0555	3.5426	2.1566	4.9293	6.4721	3.8737	4.8100	5.9156	1.0878	6.3483	8.0237	3.4018	6.2753	7.8125	2.1586	6.9289
C14	3.8347	4.5034	4.2928	4.6383	2.4283	4.8230	4.4363	1.3974	4.7664	6.0141	2.7843	5.6871	5.6871		5.6416	6.9881	2.4140	6.0555	6.8531	1.3959	4.9293	3.5426	2.1566	4.8100	6.4721	3.8737	6.3483	5.9156	1.0878	6.2753	8.0237	3.4018	6.9289	7.8125	2.1586
C15	3.8097	3.9929	2.4318	4.9192	4.4822	2.7917	5.8518	4.4902	1.3945	5.3775	5.6446	2.4140	6.9881	5.6416		6.5964	6.5964	1.3976	7.3167	6.5997	3.8790	5.9156	3.9013	2.1555	5.0316	6.0097	3.4015	7.7970	5.9966	1.0877	7.1625	7.5352	2.1598	8.3159	7.5388
C16	3.8097	3.9929	4.4822	2.4318	4.9192	4.4902	2.7917	5.8518	5.6446	1.3945	5.3775	5.6416	2.4140	6.9881	6.5964		6.5964	6.5997	1.3976	7.3167	3.9013	3.8790	5.9156	6.0097	2.1555	5.0316	5.9966	3.4015	7.7970	7.5352	1.0878	7.1625	7.5388	2.1598	8.3159
C17	3.8097	3.9929	4.9192	4.4822	2.4318	5.8518	4.4902	2.7917	5.3775	5.6446	1.3945	6.9881	5.6416	2.4140	6.5964	6.5964		7.3167	6.5997	1.3976	5.9156	3.9013	3.8790	5.0316	6.0097	2.1555	7.7970	5.9966	3.4015	7.1625	7.5352	1.0877	8.3159	7.5388	2.1598
C18	4.3295	4.7637	2.8120	5.1315	5.0650	2.4234	5.8643	4.8748	2.4184	5.5644	6.3747	1.3959	6.8531	6.0555	1.3976	6.5997	7.3167		7.1835	7.1835	3.4068	5.9339	4.0431	3.4052	5.3742	6.8135	2.1566	7.5767	6.2655	2.1591	7.1640	8.3252	1.0874	8.1034	8.1147
C19	4.3295	4.7637	5.0650	2.8120	5.1315	4.8748	2.4234	5.8643	6.3747	2.4184	5.5644	6.0555	1.3959	6.8531	7.3167	1.3976	6.5997	7.1835		7.1835	4.0431	3.4068	5.9339	6.8135	3.4052	5.3742	6.2655	2.1566	7.5767	8.3252	2.1591	7.1640	8.1147	1.0874	8.1034
C20	4.3295	4.7637	5.1315	5.0650	2.8120	5.8643	4.8748	2.4234	5.5644	6.3747	2.4184	6.8531	6.0555	1.3959	6.5997	7.3167	1.3976	7.1835	7.1835		5.9339	4.0431	3.4068	5.3742	6.8135	3.4052	7.5767	6.2655	2.1566	7.1640	8.3252	2.1591	8.1034	8.1147	1.0874
H21	2.7684	3.6907	2.1566	2.5673	3.6079	1.0874	2.7725	3.6403	3.4000	3.2140	4.8925	2.1566	3.5426	4.9293	3.8790	3.9013	5.9156	3.4068	4.0431	5.9339		3.0108	3.0108	4.2991	3.6956	5.2916	2.4777	4.1977	5.3483	4.9667	4.7307	6.9040	4.3048	4.9384	6.9315
H22	2.7684	3.6907	3.6079	2.1566	2.5673	3.6403	1.0874	2.7725	4.8925	3.4000	3.2140	4.9293	2.1566	3.5426	5.9156	3.8790	3.9013	5.9339	3.4068	4.0431	3.0108		3.0108	5.2916	4.2991	3.6956	5.3483	2.4777	4.1977	6.9040	4.9667	4.7307	6.9315	4.3048	4.9384
H23	2.7684	3.6907	2.5673	3.6079	2.1566	2.7725	3.6403	1.0874	3.2140	4.8925	3.4000	3.5426	4.9293	2.1566	3.9013	5.9156	3.8790	4.0431	5.9339	3.4068	3.0108	3.0108		3.6956	5.2916	4.2991	4.1977	5.3483	2.4777	4.7307	6.9040	4.9667	4.9384	6.9315	4.3048
H24	2.6980	2.4256	2.1559	4.1052	3.2191	3.3992	5.2143	3.7330	1.0894	4.6287	4.0161	3.8737	6.4721	4.8100	2.1555	6.0097	5.0316	3.4052	6.8135	5.3742	4.2991	5.2916	3.6956		4.1988	4.1988	4.9616	7.3521	5.4808	2.4792	6.6146	5.8238	4.3043	7.8810	6.3444
H25	2.6980	2.4256	3.2191	2.1559	4.1052	3.7330	3.3992	5.2143	4.0161	1.0894	4.6287	4.8100	3.8737	6.4721	5.0316	2.1555	6.0097	5.3742	3.4052	6.8135	3.6956	4.2991	5.2916	4.1988		4.1988	5.4808	4.9616	7.3521	5.8238	2.4792	6.6146	6.3444	4.3043	7.8810
H26	2.6980	2.4256	4.1052	3.2191	2.1559	5.2143	3.7330	3.3992	4.6287	4.0161	1.0894	6.4721	4.8100	3.8737	6.0097	5.0316	2.1555	6.8135	5.3742	3.4052	5.2916	3.6956	4.2991	4.1988	4.1988		7.3521	5.4808	4.9616	6.6146	5.8238	2.4792	7.8810	6.3444	4.3043
H27	4.7073	5.4490	3.4103	4.9218	5.4783	2.1540	5.2442	5.1641	3.8721	5.3321	6.8670	1.0878	5.9156	6.3483	3.4015	5.9966	7.7970	2.1566	6.2655	7.5767	2.4777	5.3483	4.1977	4.9616	5.4808	7.3521		6.4624	6.4624	4.3033	6.5943	8.8478	2.4875	7.0261	8.4991
H28	4.7073	5.4490	5.4783	3.4103	4.9218	5.1641	2.1540	5.2442	6.8670	3.8721	5.3321	6.3483	1.0878	5.9156	7.7970	3.4015	5.9966	7.5767	2.1566	6.2655	4.1977	2.4777	5.3483	7.3521	4.9616	5.4808	6.4624		6.4624	8.8478	4.3033	6.5943	8.4991	2.4875	7.0261
H29	4.7073	5.4490	4.9218	5.4783	3.4103	5.2442	5.1641	2.1540	5.3321	6.8670	3.8721	5.9156	6.3483	1.0878	5.9966	7.7970	3.4015	6.2655	7.5767	2.1566	5.3483	4.1977	2.4777	5.4808	7.3521	4.9616	6.4624	6.4624		6.5943	8.8478	4.3033	7.0261	8.4991	2.4875
H30	4.6703	4.6854	3.4143	5.8739	5.2411	3.8795	6.8609	5.2463	2.1537	6.2826	6.2823	3.4018	8.0237	6.2753	1.0877	7.5352	7.1625	2.1591	8.3252	7.1640	4.9667	6.9040	4.7307	2.4792	5.8238	6.6146	4.3033	8.8478	6.5943		8.0452	8.0452	2.4902	9.3299	8.0460
H31	4.6703	4.6854	5.2411	3.4143	5.8739	5.2463	3.8795	6.8609	6.2823	2.1537	6.2826	6.2753	3.4018	8.0237	7.1625	1.0878	7.5352	7.1640	2.1591	8.3252	4.7307	4.9667	6.9040	6.6146	2.4792	5.8238	6.5943	4.3033	8.8478	8.0452		8.0452	8.0460	2.4902	9.3299
H32	4.6703	4.6854	5.8739	5.2411	3.4143	6.8609	5.2463	3.8795	6.2826	6.2823	2.1537	8.0237	6.2753	3.4018	7.5352	7.1625	1.0877	8.3252	7.1640	2.1591	6.9040	4.7307	4.9667	5.8238	6.6146	2.4792	8.8478	6.5943	4.3033	8.0452	8.0452		9.3299	8.0460	2.4902
H33	5.4168	5.8285	3.8994	6.1880	6.1139	3.4092	6.8791	5.8259	3.4048	6.5649	7.4228	2.1586	7.8125	6.9289	2.1598	7.5388	8.3159	1.0874	8.1147	8.1034	4.3048	6.9315	4.9384	4.3043	6.3444	7.8810	2.4875	8.4991	7.0261	2.4902	8.0460	9.3299		8.9893	8.9893
H34	5.4168	5.8285	6.1139	3.8994	6.1880	5.8259	3.4092	6.8791	7.4228	3.4048	6.5649	6.9289	2.1586	7.8125	8.3159	2.1598	7.5388	8.1034	1.0874	8.1147	4.9384	4.3048	6.9315	7.8810	4.3043	6.3444	7.0261	2.4875	8.4991	9.3299	2.4902	8.0460	8.9893		8.9893
H35	5.4168	5.8285	6.1880	6.1139	3.8994	6.8791	5.8259	3.4092	6.5649	7.4228	3.4048	7.8125	6.9289	2.1586	7.5388	8.3159	2.1598	8.1147	8.1034	1.0874	6.9315	4.9384	4.3048	6.3444	7.8810	4.3043	8.4991	7.0261	2.4875	8.0460	9.3299	2.4902	8.9893	8.9893

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.138	C1	C3	C9	118.979
C1	C4	C7	122.138	C1	C4	C10	118.979
C1	C5	C8	122.138	C1	C5	C11	118.979
H2	C1	C3	106.729	H2	C1	C4	106.729
H2	C1	C5	106.729	C3	C1	C4	112.069
C3	C1	C5	112.069	C3	C6	C12	120.422
C3	C6	H21	119.651	C3	C9	C15	120.804
C3	C9	H24	119.294	C4	C1	C5	112.069
C4	C7	C13	120.421	C4	C7	H22	119.651
C4	C10	C16	120.804	C4	C10	H25	119.294
C5	C8	C14	120.422	C5	C8	H23	119.651
C5	C11	C17	120.804	C5	C11	H26	119.294
C6	C3	C9	118.823	C6	C12	C18	120.354
C6	C12	H27	119.635	C7	C4	C10	118.823
C7	C13	C19	120.354	C7	C13	H28	119.635
C8	C5	C11	118.823	C8	C14	C20	120.354
C8	C14	H29	119.635	C9	C15	C18	120.029
C9	C15	H30	119.862	C10	C16	C19	120.029
C10	C16	H31	119.862	C11	C17	C20	120.029
C11	C17	H32	119.862	C12	C5	H21	26.778
C12	C18	C15	119.567	C12	C18	H33	120.232
C13	C7	H22	119.918	C13	C19	C16	119.567
C13	C19	H34	120.232	C14	C8	H23	119.918
C14	C20	C17	119.567	C14	C20	H35	120.232
C15	C9	H24	119.902	C15	C18	H33	120.199
C16	C10	H25	119.902	C16	C19	H34	120.199
C17	C11	H26	119.902	C17	C20	H35	120.199
C18	C12	H27	120.011	C18	C15	H30	120.109
C19	C13	H28	120.011	C19	C16	H31	120.109
C20	C14	H29	120.011	C20	C17	H32	120.109

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)