CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-726.427560
Energy at 298.15K
HF Energy	-724.756325
Nuclear repulsion energy	1280.379038

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3217	3071	4.64
2	A	3207	3061	11.83
3	A	3196	3051	25.78
4	A	3185	3040	0.01
5	A	3172	3027	6.59
6	A	3039	2901	7.30
7	A	1603	1530	0.16
8	A	1582	1510	4.25
9	A	1534	1464	2.59
10	A	1493	1425	14.16
11	A	1387	1324	5.03
12	A	1317	1257	0.12
13	A	1249	1192	0.28
14	A	1239	1183	0.13
15	A	1194	1140	0.15
16	A	1110	1060	6.77
17	A	1057	1009	0.02
18	A	1019	972	0.07
19	A	931	888	0.00
20	A	922	880	0.10
21	A	894	853	0.39
22	A	846	807	0.02
23	A	828	791	1.20
24	A	738	705	39.62
25	A	695	664	22.58
26	A	663	632	0.00
27	A	647	618	0.98
28	A	475	454	3.39
29	A	416	397	0.05
30	A	272	260	0.12
31	A	216	206	0.52
32	A	84	80	0.29
33	A	44	42	0.01
34	E	3217	3070	21.39
34	E	3217	3070	21.39
35	E	3207	3061	14.56
35	E	3207	3061	14.56
36	E	3196	3051	5.77
36	E	3196	3051	5.77
37	E	3185	3040	0.08
37	E	3185	3040	0.08
38	E	3172	3027	4.16
38	E	3172	3027	4.16
39	E	1598	1525	8.46
39	E	1598	1525	8.46
40	E	1587	1514	0.47
40	E	1587	1514	0.47
41	E	1535	1465	26.45
41	E	1535	1465	26.45
42	E	1498	1430	5.40
42	E	1498	1430	5.40
43	E	1403	1339	0.29
43	E	1403	1339	0.29
44	E	1343	1282	0.95
44	E	1343	1282	0.95
45	E	1274	1216	1.82
45	E	1274	1216	1.82
46	E	1248	1191	2.40
46	E	1248	1191	2.40
47	E	1240	1184	0.02
47	E	1240	1184	0.02
48	E	1215	1159	0.02
48	E	1215	1159	0.02
49	E	1103	1052	0.35
49	E	1103	1052	0.35
50	E	1056	1008	8.52
50	E	1056	1008	8.52
51	E	1026	979	0.23
51	E	1026	979	0.23
52	E	926	884	0.06
52	E	926	884	0.06
53	E	922	880	0.28
53	E	922	880	0.28
54	E	892	851	1.95
54	E	892	851	1.95
55	E	863	823	0.56
55	E	863	823	0.56
56	E	842	804	0.02
56	E	842	804	0.02
57	E	748	714	47.62
57	E	748	714	47.62
58	E	686	655	36.08
58	E	686	655	36.08
59	E	656	626	0.75
59	E	656	626	0.75
60	E	626	597	10.90
60	E	626	597	10.90
61	E	504	481	6.02
61	E	504	481	6.02
62	E	412	394	0.14
62	E	412	394	0.14
63	E	299	286	0.60
63	E	299	286	0.60
64	E	237	226	0.70
64	E	237	226	0.70
65	E	61	58	0.16
65	E	61	58	0.16
66	E	32	30	0.04
66	E	32	30	0.04

Unscaled Zero Point Vibrational Energy (zpe) 63538.9 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 60647.9 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 MP2/3-21G

A	B	C
0.01296	0.01296	0.00765

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

Geometric Data calculated at MP2/3-21G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.864
H2	0.000	0.000	1.967
C3	0.000	1.463	0.396
C4	1.267	-0.732	0.396
C5	-1.267	-0.732	0.396
C6	0.682	1.870	-0.768
C7	1.278	-1.526	-0.768
C8	-1.961	-0.344	-0.768
C9	-0.748	2.418	1.117
C10	2.468	-0.561	1.117
C11	-1.720	-1.857	1.117
C12	0.618	3.207	-1.201
C13	2.469	-2.139	-1.201
C14	-3.087	-1.068	-1.201
C15	-0.809	3.754	0.690
C16	3.656	-1.177	0.690
C17	-2.847	-2.578	0.690
C18	-0.126	4.153	-0.474
C19	3.660	-1.967	-0.474
C20	-3.534	-2.186	-0.474
H21	1.274	1.143	-1.318
H22	0.353	-1.675	-1.318
H23	-1.627	0.532	-1.318
H24	-1.285	2.109	2.014
H25	2.469	0.059	2.014
H26	-1.184	-2.167	2.014
H27	1.152	3.509	-2.099
H28	2.463	-2.752	-2.099
H29	-3.614	-0.757	-2.099
H30	-1.383	4.480	1.261
H31	4.572	-1.042	1.261
H32	-3.188	-3.438	1.261
H33	-0.171	5.187	-0.807
H34	4.578	-2.446	-0.807
H35	-4.407	-2.741	-0.807

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		1.1028	1.5363	1.5363	1.5363	2.5738	2.5738	2.5738	2.5435	2.5435	2.5435	3.8642	3.8642	3.8642	3.8444	3.8444	3.8444	4.3654	4.3654	4.3654	2.7730	2.7730	2.7730	2.7242	2.7242	2.7242	4.7347	4.7347	4.7347	4.7056	4.7056	4.7056	5.4523	5.4523	5.4523
H2	1.1028		2.1466	2.1466	2.1466	3.3822	3.3822	3.3822	2.6695	2.6695	2.6695	4.5500	4.5500	4.5500	4.0469	4.0469	4.0469	4.8192	4.8192	4.8192	3.7038	3.7038	3.7038	2.4701	2.4701	2.4701	5.4926	5.4926	5.4926	4.7417	4.7417	4.7417	5.8846	5.8846	5.8846
C3	1.5363	2.1466		2.5348	2.5348	1.4092	3.4533	2.9097	1.4109	3.2724	3.8082	2.4442	4.6500	4.2999	2.4472	4.5190	4.9520	2.8301	5.0915	5.1540	2.1597	3.5933	2.5404	2.1643	3.2688	4.1474	3.4259	5.4827	4.9217	3.4295	5.2843	5.9108	3.9170	6.1388	6.2088
C4	1.5363	2.1466	2.5348		2.5348	2.9097	1.4092	3.4533	3.8082	1.4109	3.2724	4.2999	2.4442	4.6500	4.9520	2.4472	4.5190	5.1540	2.8301	5.0915	2.5404	2.1597	3.5933	4.1474	2.1643	3.2688	4.9217	3.4259	5.4827	5.9108	3.4295	5.2843	6.2088	3.9170	6.1388
C5	1.5363	2.1466	2.5348	2.5348		3.4533	2.9097	1.4092	3.2724	3.8082	1.4109	4.6500	4.2999	2.4442	4.5190	4.9520	2.4472	5.0915	5.1540	2.8301	3.5933	2.5404	2.1597	3.2688	4.1474	2.1643	5.4827	4.9217	3.4259	5.2843	5.9108	3.4295	6.1388	6.2088	3.9170
C6	2.5738	3.3822	1.4092	2.9097	3.4533		3.4478	3.4478	2.4292	3.5569	4.8180	1.4072	4.4102	4.7987	2.8108	4.5000	5.8621	2.4399	4.8660	5.8577	1.0869	3.6023	2.7250	3.4153	3.7695	5.2459	2.1629	5.1286	5.2093	3.8981	5.2651	6.8755	3.4254	5.8139	6.8679
C7	2.5738	3.3822	3.4533	1.4092	2.9097	3.4478		3.4478	4.8180	2.4292	3.5569	4.7987	1.4072	4.4102	5.8621	2.8108	4.5000	5.8577	2.4399	4.8660	2.7250	1.0869	3.6023	5.2459	3.4153	3.7695	5.2093	2.1629	5.1286	6.8755	3.8981	5.2651	6.8679	3.4254	5.8139
C8	2.5738	3.3822	2.9097	3.4533	1.4092	3.4478	3.4478		3.5569	4.8180	2.4292	4.4102	4.7987	1.4072	4.5000	5.8621	2.8108	4.8660	5.8577	2.4399	3.6023	2.7250	1.0869	3.7695	5.2459	3.4153	5.1286	5.2093	2.1629	5.2651	6.8755	3.8981	5.8139	6.8679	3.4254
C9	2.5435	2.6695	1.4109	3.8082	3.2724	2.4292	4.8180	3.5569		4.3835	4.3835	2.8046	6.0404	4.7954	1.4045	5.7006	5.4350	2.4359	6.4184	5.6113	3.4126	4.8880	3.2031	1.0893	4.0889	4.6921	3.8920	6.8834	5.3518	2.1628	6.3475	6.3454	3.4215	7.4647	6.6109
C10	2.5435	2.6695	3.2724	1.4109	3.8082	3.5569	2.4292	4.8180	4.3835		4.3835	4.7954	2.8046	6.0404	5.4350	1.4045	5.7006	5.6113	2.4359	6.4184	3.2031	3.4126	4.8880	4.6921	1.0893	4.0889	5.3518	3.8920	6.8834	6.3454	2.1628	6.3475	6.6109	3.4215	7.4647
C11	2.5435	2.6695	3.8082	3.2724	1.4109	4.8180	3.5569	2.4292	4.3835	4.3835		6.0404	4.7954	2.8046	5.7006	5.4350	1.4045	6.4184	5.6113	2.4359	4.8880	3.2031	3.4126	4.0889	4.6921	1.0893	6.8834	5.3518	3.8920	6.3475	6.3454	2.1628	7.4647	6.6109	3.4215
C12	3.8642	4.5500	2.4442	4.2999	4.6500	1.4072	4.7987	4.4102	2.8046	4.7954	6.0404		5.6575	5.6575	2.4317	5.6590	7.0036	1.4060	6.0463	6.8450	2.1692	4.8907	3.4946	3.8939	4.8655	6.5168	1.0874	6.3023	5.8684	3.4185	6.3045	8.0443	2.1674	6.9131	7.7971
C13	3.8642	4.5500	4.6500	2.4442	4.2999	4.4102	1.4072	4.7987	6.0404	2.8046	4.7954	5.6575		5.6575	7.0036	2.4317	5.6590	6.8450	1.4060	6.0463	3.4946	2.1692	4.8907	6.5168	3.8939	4.8655	5.8684	1.0874	6.3023	8.0443	3.4185	6.3045	7.7971	2.1674	6.9131
C14	3.8642	4.5500	4.2999	4.6500	2.4442	4.7987	4.4102	1.4072	4.7954	6.0404	2.8046	5.6575	5.6575		5.6590	7.0036	2.4317	6.0463	6.8450	1.4060	4.8907	3.4946	2.1692	4.8655	6.5168	3.8939	6.3023	5.8684	1.0874	6.3045	8.0443	3.4185	6.9131	7.7971	2.1674
C15	3.8444	4.0469	2.4472	4.9520	4.5190	2.8108	5.8621	4.5000	1.4045	5.4350	5.7006	2.4317	7.0036	5.6590		6.6519	6.6519	1.4079	7.3529	6.6384	3.8976	5.9041	3.8843	2.1645	5.1140	6.0794	3.4185	7.7983	6.0005	1.0873	7.2304	7.5972	2.1685	8.3485	7.5751
C16	3.8444	4.0469	4.5190	2.4472	4.9520	4.5000	2.8108	5.8621	5.7006	1.4045	5.4350	5.6590	2.4317	7.0036	6.6519		6.6519	6.6384	1.4079	7.3529	3.8843	3.8976	5.9041	6.0794	2.1645	5.1140	6.0005	3.4185	7.7983	7.5972	1.0873	7.2304	7.5751	2.1685	8.3485
C17	3.8444	4.0469	4.9520	4.5190	2.4472	5.8621	4.5000	2.8108	5.4350	5.7006	1.4045	7.0036	5.6590	2.4317	6.6519	6.6519		7.3529	6.6384	1.4079	5.9041	3.8843	3.8976	5.1140	6.0794	2.1645	7.7983	6.0005	3.4185	7.2304	7.5972	1.0873	8.3485	7.5751	2.1685
C18	4.3654	4.8192	2.8301	5.1540	5.0915	2.4399	5.8577	4.8660	2.4359	5.6113	6.4184	1.4060	6.8450	6.0463	1.4079	6.6384	7.3529		7.1971	7.1971	3.4255	5.9083	4.0098	3.4224	5.4490	6.8746	2.1653	7.5513	6.2385	2.1675	7.2161	8.3676	1.0869	8.1108	8.1223
C19	4.3654	4.8192	5.0915	2.8301	5.1540	4.8660	2.4399	5.8577	6.4184	2.4359	5.6113	6.0463	1.4060	6.8450	7.3529	1.4079	6.6384	7.1971		7.1971	4.0098	3.4255	5.9083	6.8746	3.4224	5.4490	6.2385	2.1653	7.5513	8.3676	2.1675	7.2161	8.1223	1.0869	8.1108
C20	4.3654	4.8192	5.1540	5.0915	2.8301	5.8577	4.8660	2.4399	5.6113	6.4184	2.4359	6.8450	6.0463	1.4060	6.6384	7.3529	1.4079	7.1971	7.1971		5.9083	4.0098	3.4255	5.4490	6.8746	3.4224	7.5513	6.2385	2.1653	7.2161	8.3676	2.1675	8.1108	8.1223	1.0869
H21	2.7730	3.7038	2.1597	2.5404	3.5933	1.0869	2.7250	3.6023	3.4126	3.2031	4.8880	2.1692	3.4946	4.8907	3.8976	3.8843	5.9041	3.4255	4.0098	5.9083		2.9645	2.9645	4.3106	3.7018	5.3008	2.4944	4.1463	5.3025	4.9848	4.7222	6.8955	4.3248	4.9046	6.9009
H22	2.7730	3.7038	3.5933	2.1597	2.5404	3.6023	1.0869	2.7250	4.8880	3.4126	3.2031	4.8907	2.1692	3.4946	5.9041	3.8976	3.8843	5.9083	3.4255	4.0098	2.9645		2.9645	5.3008	4.3106	3.7018	5.3025	2.4944	4.1463	6.8955	4.9848	4.7222	6.9009	4.3248	4.9046
H23	2.7730	3.7038	2.5404	3.5933	2.1597	2.7250	3.6023	1.0869	3.2031	4.8880	3.4126	3.4946	4.8907	2.1692	3.8843	5.9041	3.8976	4.0098	5.9083	3.4255	2.9645	2.9645		3.7018	5.3008	4.3106	4.1463	5.3025	2.4944	4.7222	6.8955	4.9848	4.9046	6.9009	4.3248
H24	2.7242	2.4701	2.1643	4.1474	3.2688	3.4153	5.2459	3.7695	1.0893	4.6921	4.0889	3.8939	6.5168	4.8655	2.1645	6.0794	5.1140	3.4224	6.8746	5.4490	4.3106	5.3008	3.7018		4.2776	4.2776	4.9812	7.3884	5.5276	2.4898	6.6931	5.9125	4.3212	7.9418	6.4206
H25	2.7242	2.4701	3.2688	2.1643	4.1474	3.7695	3.4153	5.2459	4.0889	1.0893	4.6921	4.8655	3.8939	6.5168	5.1140	2.1645	6.0794	5.4490	3.4224	6.8746	3.7018	4.3106	5.3008	4.2776		4.2776	5.5276	4.9812	7.3884	5.9125	2.4898	6.6931	6.4206	4.3212	7.9418
H26	2.7242	2.4701	4.1474	3.2688	2.1643	5.2459	3.7695	3.4153	4.6921	4.0889	1.0893	6.5168	4.8655	3.8939	6.0794	5.1140	2.1645	6.8746	5.4490	3.4224	5.3008	3.7018	4.3106	4.2776	4.2776		7.3884	5.5276	4.9812	6.6931	5.9125	2.4898	7.9418	6.4206	4.3212
H27	4.7347	5.4926	3.4259	4.9217	5.4827	2.1629	5.2093	5.1286	3.8920	5.3518	6.8834	1.0874	5.8684	6.3023	3.4185	6.0005	7.7983	2.1653	6.2385	7.5513	2.4944	5.3025	4.1463	4.9812	5.5276	7.3884		6.3962	6.3962	4.3197	6.6103	8.8533	2.4972	6.9904	8.4635
H28	4.7347	5.4926	5.4827	3.4259	4.9217	5.1286	2.1629	5.2093	6.8834	3.8920	5.3518	6.3023	1.0874	5.8684	7.7983	3.4185	6.0005	7.5513	2.1653	6.2385	4.1463	2.4944	5.3025	7.3884	4.9812	5.5276	6.3962		6.3962	8.8533	4.3197	6.6103	8.4635	2.4972	6.9904
H29	4.7347	5.4926	4.9217	5.4827	3.4259	5.2093	5.1286	2.1629	5.3518	6.8834	3.8920	5.8684	6.3023	1.0874	6.0005	7.7983	3.4185	6.2385	7.5513	2.1653	5.3025	4.1463	2.4944	5.5276	7.3884	4.9812	6.3962	6.3962		6.6103	8.8533	4.3197	6.9904	8.4635	2.4972
H30	4.7056	4.7417	3.4295	5.9108	5.2843	3.8981	6.8755	5.2651	2.1628	6.3454	6.3475	3.4185	8.0443	6.3045	1.0873	7.5972	7.2304	2.1675	8.3676	7.2161	4.9848	6.8955	4.7222	2.4898	5.9125	6.6931	4.3197	8.8533	6.6103		8.1213	8.1213	2.4991	9.3689	8.0973
H31	4.7056	4.7417	5.2843	3.4295	5.9108	5.2651	3.8981	6.8755	6.3475	2.1628	6.3454	6.3045	3.4185	8.0443	7.2304	1.0873	7.5972	7.2161	2.1675	8.3676	4.7222	4.9848	6.8955	6.6931	2.4898	5.9125	6.6103	4.3197	8.8533	8.1213		8.1213	8.0973	2.4991	9.3689
H32	4.7056	4.7417	5.9108	5.2843	3.4295	6.8755	5.2651	3.8981	6.3454	6.3475	2.1628	8.0443	6.3045	3.4185	7.5972	7.2304	1.0873	8.3676	7.2161	2.1675	6.8955	4.7222	4.9848	5.9125	6.6931	2.4898	8.8533	6.6103	4.3197	8.1213	8.1213		9.3689	8.0973	2.4991
H33	5.4523	5.8846	3.9170	6.2088	6.1388	3.4254	6.8679	5.8139	3.4215	6.6109	7.4647	2.1674	7.7971	6.9131	2.1685	7.5751	8.3485	1.0869	8.1223	8.1108	4.3248	6.9009	4.9046	4.3212	6.4206	7.9418	2.4972	8.4635	6.9904	2.4991	8.0973	9.3689		8.9894	8.9894
H34	5.4523	5.8846	6.1388	3.9170	6.2088	5.8139	3.4254	6.8679	7.4647	3.4215	6.6109	6.9131	2.1674	7.7971	8.3485	2.1685	7.5751	8.1108	1.0869	8.1223	4.9046	4.3248	6.9009	7.9418	4.3212	6.4206	6.9904	2.4972	8.4635	9.3689	2.4991	8.0973	8.9894		8.9894
H35	5.4523	5.8846	6.2088	6.1388	3.9170	6.8679	5.8139	3.4254	6.6109	7.4647	3.4215	7.7971	6.9131	2.1674	7.5751	8.3485	2.1685	8.1223	8.1108	1.0869	6.9009	4.9046	4.3248	6.4206	7.9418	4.3212	8.4635	6.9904	2.4972	8.0973	9.3689	2.4991	8.9894	8.9894

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.749	C1	C3	C9	119.253
C1	C4	C7	121.749	C1	C4	C10	119.253
C1	C5	C8	121.749	C1	C5	C11	119.253
H2	C1	C3	107.718	H2	C1	C4	107.717
H2	C1	C5	107.717	C3	C1	C4	111.167
C3	C1	C5	111.167	C3	C6	C12	120.421
C3	C6	H21	119.257	C3	C9	C15	120.737
C3	C9	H24	119.354	C4	C1	C5	111.167
C4	C7	C13	120.421	C4	C7	H22	119.257
C4	C10	C16	120.737	C4	C10	H25	119.354
C5	C8	C14	120.421	C5	C8	H23	119.257
C5	C11	C17	120.737	C5	C11	H26	119.354
C6	C3	C9	118.943	C6	C12	C18	120.299
C6	C12	H27	119.692	C7	C4	C10	118.943
C7	C13	C19	120.299	C7	C13	H28	119.692
C8	C5	C11	118.943	C8	C14	C20	120.299
C8	C14	H29	119.692	C9	C15	C18	120.024
C9	C15	H30	119.909	C10	C16	C19	120.024
C10	C16	H31	119.909	C11	C17	C20	120.024
C11	C17	H32	119.909	C12	C5	H21	26.797
C12	C18	C15	119.576	C12	C18	H33	120.241
C13	C7	H22	120.312	C13	C19	C16	119.576
C13	C19	H34	120.241	C14	C8	H23	120.312
C14	C20	C17	119.576	C14	C20	H35	120.241
C15	C9	H24	119.909	C15	C18	H33	120.183
C16	C10	H25	119.909	C16	C19	H34	120.183
C17	C11	H26	119.909	C17	C20	H35	120.183
C18	C12	H27	120.008	C18	C15	H30	120.067
C19	C13	H28	120.008	C19	C16	H31	120.067
C20	C14	H29	120.008	C20	C17	H32	120.067

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)