CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-31G

	hartrees
Energy at 0K	-732.404539
Energy at 298.15K
HF Energy	-731.829250
Nuclear repulsion energy	1276.328523

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 B2PLYP=FULL/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	3234	7.94
2	A	3224	3224	25.01
3	A	3212	3212	45.66
4	A	3201	3201	0.00
5	A	3191	3191	7.71
6	A	3024	3024	12.82
7	A	1660	1660	0.01
8	A	1635	1635	3.46
9	A	1553	1553	4.55
10	A	1507	1507	12.69
11	A	1395	1395	2.62
12	A	1360	1360	0.57
13	A	1246	1246	0.34
14	A	1229	1229	0.10
15	A	1206	1206	0.02
16	A	1129	1129	9.30
17	A	1067	1067	1.75
18	A	1034	1034	0.13
19	A	975	975	0.00
20	A	966	966	0.01
21	A	932	932	0.87
22	A	870	870	0.00
23	A	846	846	2.54
24	A	753	753	36.38
25	A	711	711	18.64
26	A	679	679	0.47
27	A	649	649	0.49
28	A	483	483	2.40
29	A	420	420	0.01
30	A	274	274	0.07
31	A	215	215	0.42
32	A	89	89	0.20
33	A	41	41	0.00
34	E	3233	3233	29.64
34	E	3233	3233	29.67
35	E	3223	3223	33.92
35	E	3223	3223	33.99
36	E	3212	3212	11.60
36	E	3212	3212	11.65
37	E	3201	3201	0.12
37	E	3201	3201	0.12
38	E	3191	3191	7.25
38	E	3190	3190	7.25
39	E	1655	1655	10.69
39	E	1655	1655	10.69
40	E	1639	1639	0.36
40	E	1639	1639	0.35
41	E	1553	1553	24.92
41	E	1553	1553	22.00
42	E	1513	1513	4.38
42	E	1513	1513	4.37
43	E	1409	1409	0.00
43	E	1409	1409	0.00
44	E	1382	1382	1.44
44	E	1382	1382	1.44
45	E	1304	1304	2.19
45	E	1304	1304	2.19
46	E	1245	1245	1.97
46	E	1245	1245	1.97
47	E	1237	1237	0.14
47	E	1236	1236	0.13
48	E	1229	1229	0.03
48	E	1229	1229	0.03
49	E	1122	1122	0.32
49	E	1122	1122	0.32
50	E	1068	1068	8.04
50	E	1068	1068	6.34
51	E	1039	1039	0.51
51	E	1037	1037	0.56
52	E	973	973	0.05
52	E	973	973	0.05
53	E	964	964	0.03
53	E	964	964	0.03
54	E	931	931	2.08
54	E	931	931	2.08
55	E	884	884	0.66
55	E	884	884	0.67
56	E	867	867	0.00
56	E	867	867	0.00
57	E	771	771	36.95
57	E	771	771	37.08
58	E	707	707	35.52
58	E	707	707	35.48
59	E	653	653	1.63
59	E	653	653	1.64
60	E	630	630	12.65
60	E	630	630	12.67
61	E	510	510	4.32
61	E	510	510	4.31
62	E	417	417	0.17
62	E	417	417	0.17
63	E	303	303	0.54
63	E	303	303	0.54
64	E	237	237	0.70
64	E	237	237	0.70
65	E	64	64	0.11
65	E	64	64	0.11
66	E	27	27	0.04
66	E	27	27	0.05

Unscaled Zero Point Vibrational Energy (zpe) 64392.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 64392.4 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 B2PLYP=FULL/6-31G

A	B	C
0.01279	0.01279	0.00752

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

Geometric Data calculated at B2PLYP=FULL/6-31G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.761
H2	0.000	0.000	1.861
C3	0.000	1.474	0.336
C4	1.277	-0.737	0.336
C5	-1.277	-0.737	0.336
C6	0.674	1.930	-0.812
C7	1.334	-1.548	-0.812
C8	-2.008	-0.381	-0.812
C9	-0.725	2.406	1.106
C10	2.446	-0.575	1.106
C11	-1.721	-1.831	1.106
C12	0.621	3.283	-1.182
C13	2.533	-2.180	-1.182
C14	-3.154	-1.104	-1.182
C15	-0.777	3.757	0.741
C16	3.642	-1.206	0.741
C17	-2.865	-2.551	0.741
C18	-0.103	4.201	-0.408
C19	3.690	-2.011	-0.408
C20	-3.587	-2.190	-0.408
H21	1.251	1.231	-1.408
H22	0.440	-1.699	-1.408
H23	-1.691	0.468	-1.408
H24	-1.252	2.066	1.994
H25	2.415	0.052	1.994
H26	-1.163	-2.117	1.994
H27	1.149	3.618	-2.069
H28	2.559	-2.804	-2.069
H29	-3.708	-0.814	-2.069
H30	-1.336	4.460	1.350
H31	4.531	-1.073	1.350
H32	-3.195	-3.387	1.350
H33	-0.139	5.248	-0.692
H34	4.614	-2.504	-0.692
H35	-4.475	-2.744	-0.692

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		1.1004	1.5343	1.5343	1.5343	2.5789	2.5789	2.5789	2.5362	2.5362	2.5362	3.8650	3.8650	3.8650	3.8364	3.8364	3.8364	4.3618	4.3618	4.3618	2.7901	2.7901	2.7901	2.7124	2.7124	2.7124	4.7351	4.7351	4.7351	4.6934	4.6934	4.6934	5.4472	5.4472	5.4472
H2	1.1004		2.1213	2.1213	2.1213	3.3649	3.3649	3.3649	2.6236	2.6236	2.6236	4.5193	4.5193	4.5193	3.9966	3.9966	3.9966	4.7758	4.7758	4.7758	3.7107	3.7107	3.7107	2.4194	2.4194	2.4194	5.4645	5.4645	5.4645	4.6843	4.6843	4.6843	5.8379	5.8379	5.8379
C3	1.5343	2.1213		2.5535	2.5535	1.4067	3.4977	2.9653	1.4093	3.2825	3.8049	2.4416	4.6977	4.3470	2.4449	4.5399	4.9575	2.8283	5.1299	5.1809	2.1603	3.6476	2.6297	2.1605	3.2568	4.1234	3.4209	5.5353	4.9769	3.4251	5.2959	5.9051	3.9138	6.1785	6.2357
C4	1.5343	2.1213	2.5535		2.5535	2.9653	1.4067	3.4977	3.8049	1.4093	3.2825	4.3470	2.4416	4.6977	4.9575	2.4449	4.5399	5.1809	2.8283	5.1299	2.6297	2.1603	3.6476	4.1234	2.1605	3.2568	4.9769	3.4209	5.5353	5.9051	3.4251	5.2959	6.2357	3.9138	6.1785
C5	1.5343	2.1213	2.5535	2.5535		3.4977	2.9653	1.4067	3.2825	3.8049	1.4093	4.6977	4.3470	2.4416	4.5399	4.9575	2.4449	5.1299	5.1809	2.8283	3.6476	2.6297	2.1603	3.2568	4.1234	2.1605	5.5353	4.9769	3.4209	5.2959	5.9051	3.4251	6.1785	6.2357	3.9138
C6	2.5789	3.3649	1.4067	2.9653	3.4977		3.5402	3.5402	2.4209	3.6183	4.8531	1.4041	4.5253	4.8978	2.8024	4.5884	5.9172	2.4341	4.9790	5.9399	1.0852	3.6847	2.8435	3.4061	3.7991	5.2560	2.1583	5.2484	5.3203	3.8882	5.3450	6.9217	3.4185	5.9328	6.9552
C7	2.5789	3.3649	3.4977	1.4067	2.9653	3.5402		3.5402	4.8531	2.4209	3.6183	4.8978	1.4041	4.5253	5.9172	2.8024	4.5884	5.9399	2.4341	4.9790	2.8435	1.0852	3.6847	5.2560	3.4061	3.7991	5.3203	2.1583	5.2484	6.9217	3.8882	5.3450	6.9552	3.4185	5.9328
C8	2.5789	3.3649	2.9653	3.4977	1.4067	3.5402	3.5402		3.6183	4.8531	2.4209	4.5253	4.8978	1.4041	4.5884	5.9172	2.8024	4.9790	5.9399	2.4341	3.6847	2.8435	1.0852	3.7991	5.2560	3.4061	5.2484	5.3203	2.1583	5.3450	6.9217	3.8882	5.9328	6.9552	3.4185
C9	2.5362	2.6236	1.4093	3.8049	3.2825	2.4209	4.8531	3.6183		4.3519	4.3519	2.7957	6.0721	4.8424	1.4006	5.6786	5.4114	2.4295	6.4258	5.6213	3.4069	4.9524	3.3180	1.0873	4.0238	4.6302	3.8815	6.9289	5.4171	2.1576	6.3076	6.3023	3.4141	7.4729	6.6199
C10	2.5362	2.6236	3.2825	1.4093	3.8049	3.6183	2.4209	4.8531	4.3519		4.3519	4.8424	2.7957	6.0721	5.4114	1.4007	5.6786	5.6213	2.4295	6.4258	3.3180	3.4069	4.9524	4.6302	1.0873	4.0238	5.4171	3.8815	6.9289	6.3023	2.1576	6.3076	6.6199	3.4141	7.4729
C11	2.5362	2.6236	3.8049	3.2825	1.4093	4.8531	3.6183	2.4209	4.3519	4.3519		6.0721	4.8424	2.7957	5.6786	5.4114	1.4006	6.4258	5.6213	2.4295	4.9524	3.3180	3.4069	4.0238	4.6302	1.0873	6.9289	5.4171	3.8815	6.3076	6.3023	2.1576	7.4729	6.6199	3.4141
C12	3.8650	4.5193	2.4416	4.3470	4.6977	1.4041	4.8978	4.5253	2.7957	4.8424	6.0721		5.7875	5.7875	2.4239	5.7422	7.0633	1.4019	6.1681	6.9467	2.1589	4.9905	3.6501	3.8830	4.8732	6.5142	1.0859	6.4498	6.0260	3.4099	6.3775	8.0912	2.1628	7.0479	7.9086
C13	3.8650	4.5193	4.6977	2.4416	4.3470	4.5253	1.4041	4.8978	6.0721	2.7957	4.8424	5.7875		5.7875	7.0633	2.4239	5.7422	6.9467	1.4019	6.1681	3.6501	2.1589	4.9905	6.5142	3.8830	4.8732	6.0260	1.0859	6.4498	8.0912	3.4099	6.3775	7.9086	2.1628	7.0479
C14	3.8650	4.5193	4.3470	4.6977	2.4416	4.8978	4.5253	1.4041	4.8424	6.0721	2.7957	5.7875	5.7875		5.7422	7.0633	2.4239	6.1681	6.9467	1.4019	4.9905	3.6501	2.1589	4.8732	6.5142	3.8830	6.4498	6.0260	1.0859	6.3775	8.0912	3.4099	7.0479	7.9086	2.1628
C15	3.8364	3.9966	2.4449	4.9575	4.5399	2.8024	5.9172	4.5884	1.4006	5.4114	5.6786	2.4239	7.0633	5.7422		6.6448	6.6448	1.4040	7.3852	6.6767	3.8875	5.9888	4.0338	2.1579	5.0486	6.0190	3.4099	7.8787	6.1139	1.0858	7.2021	7.5670	2.1643	8.3852	7.6159
C16	3.8364	3.9966	4.5399	2.4449	4.9575	4.5884	2.8024	5.9172	5.6786	1.4007	5.4114	5.7422	2.4239	7.0633	6.6448		6.6448	6.6767	1.4040	7.3852	4.0338	3.8875	5.9888	6.0190	2.1579	5.0486	6.1139	3.4099	7.8787	7.5670	1.0858	7.2021	7.6159	2.1643	8.3852
C17	3.8364	3.9966	4.9575	4.5399	2.4449	5.9172	4.5884	2.8024	5.4114	5.6786	1.4006	7.0633	5.7422	2.4239	6.6448	6.6448		7.3852	6.6767	1.4040	5.9888	4.0338	3.8875	5.0486	6.0190	2.1579	7.8787	6.1139	3.4099	7.2021	7.5670	1.0858	8.3852	7.6159	2.1643
C18	4.3618	4.7758	2.8283	5.1809	5.1299	2.4341	5.9399	4.9790	2.4295	5.6213	6.4258	1.4019	6.9467	6.1681	1.4040	6.6767	7.3852		7.2785	7.2785	3.4141	6.0086	4.1782	3.4132	5.4156	6.8422	2.1607	7.6759	6.3954	2.1631	7.2374	8.3805	1.0855	8.2028	8.2120
C19	4.3618	4.7758	5.1299	2.8283	5.1809	4.9790	2.4341	5.9399	6.4258	2.4295	5.6213	6.1681	1.4019	6.9467	7.3852	1.4040	6.6767	7.2785		7.2785	4.1782	3.4141	6.0086	6.8422	3.4132	5.4156	6.3954	2.1607	7.6759	8.3805	2.1631	7.2374	8.2120	1.0855	8.2028
C20	4.3618	4.7758	5.1809	5.1299	2.8283	5.9399	4.9790	2.4341	5.6213	6.4258	2.4295	6.9467	6.1681	1.4019	6.6767	7.3852	1.4040	7.2785	7.2785		6.0086	4.1782	3.4141	5.4156	6.8422	3.4132	7.6759	6.3954	2.1607	7.2374	8.3805	2.1631	8.2028	8.2120	1.0855
H21	2.7901	3.7107	2.1603	2.6297	3.6476	1.0852	2.8435	3.6847	3.4069	3.3180	4.9524	2.1589	3.6501	4.9905	3.8875	4.0338	5.9888	3.4141	4.1782	6.0086		3.0398	3.0398	4.3059	3.7844	5.3492	2.4792	4.2929	5.4045	4.9733	4.8654	6.9786	4.3109	5.0763	7.0076
H22	2.7901	3.7107	3.6476	2.1603	2.6297	3.6847	1.0852	2.8435	4.9524	3.4069	3.3180	4.9905	2.1589	3.6501	5.9888	3.8875	4.0338	6.0086	3.4141	4.1782	3.0398		3.0398	5.3492	4.3059	3.7844	5.4045	2.4792	4.2929	6.9786	4.9733	4.8654	7.0076	4.3109	5.0763
H23	2.7901	3.7107	2.6297	3.6476	2.1603	2.8435	3.6847	1.0852	3.3180	4.9524	3.4069	3.6501	4.9905	2.1589	4.0338	5.9888	3.8875	4.1782	6.0086	3.4141	3.0398	3.0398		3.7844	5.3492	4.3059	4.2929	5.4045	2.4792	4.8654	6.9786	4.9733	5.0763	7.0076	4.3109
H24	2.7124	2.4194	2.1605	4.1234	3.2568	3.4061	5.2560	3.7991	1.0873	4.6302	4.0238	3.8830	6.5142	4.8732	2.1579	6.0190	5.0486	3.4132	6.8422	5.4156	4.3059	5.3492	3.7844		4.1842	4.1842	4.9689	7.3996	5.5528	2.4811	6.6116	5.8246	4.3107	7.9066	6.3831
H25	2.7124	2.4194	3.2568	2.1605	4.1234	3.7991	3.4061	5.2560	4.0238	1.0873	4.6302	4.8732	3.8830	6.5142	5.0486	2.1579	6.0190	5.4156	3.4132	6.8422	3.7844	4.3059	5.3492	4.1842		4.1842	5.5528	4.9689	7.3996	5.8246	2.4811	6.6116	6.3831	4.3107	7.9066
H26	2.7124	2.4194	4.1234	3.2568	2.1605	5.2560	3.7991	3.4061	4.6302	4.0238	1.0873	6.5142	4.8732	3.8830	6.0190	5.0486	2.1579	6.8422	5.4156	3.4132	5.3492	3.7844	4.3059	4.1842	4.1842		7.3996	5.5528	4.9689	6.6116	5.8246	2.4811	7.9066	6.3831	4.3107
H27	4.7351	5.4645	3.4209	4.9769	5.5353	2.1583	5.3203	5.2484	3.8815	5.4171	6.9289	1.0859	6.0260	6.4498	3.4099	6.1139	7.8787	2.1607	6.3954	7.6759	2.4792	5.4045	4.2929	4.9689	5.5528	7.3996		6.5752	6.5752	4.3105	6.7181	8.9241	2.4927	7.1677	8.6032
H28	4.7351	5.4645	5.5353	3.4209	4.9769	5.2484	2.1583	5.3203	6.9289	3.8815	5.4171	6.4498	1.0859	6.0260	7.8787	3.4099	6.1139	7.6759	2.1607	6.3954	4.2929	2.4792	5.4045	7.3996	4.9689	5.5528	6.5752		6.5752	8.9241	4.3105	6.7181	8.6032	2.4927	7.1677
H29	4.7351	5.4645	4.9769	5.5353	3.4209	5.3203	5.2484	2.1583	5.4171	6.9289	3.8815	6.0260	6.4498	1.0859	6.1139	7.8787	3.4099	6.3954	7.6759	2.1607	5.4045	4.2929	2.4792	5.5528	7.3996	4.9689	6.5752	6.5752		6.7181	8.9241	4.3105	7.1677	8.6032	2.4927
H30	4.6934	4.6843	3.4251	5.9051	5.2959	3.8882	6.9217	5.3450	2.1576	6.3023	6.3076	3.4099	8.0912	6.3775	1.0858	7.5670	7.2021	2.1631	8.3805	7.2374	4.9733	6.9786	4.8654	2.4811	5.8246	6.6116	4.3105	8.9241	6.7181		8.0649	8.0649	2.4949	9.3850	8.1200
H31	4.6934	4.6843	5.2959	3.4251	5.9051	5.3450	3.8882	6.9217	6.3076	2.1576	6.3023	6.3775	3.4099	8.0912	7.2021	1.0858	7.5670	7.2374	2.1631	8.3805	4.8654	4.9733	6.9786	6.6116	2.4811	5.8246	6.7181	4.3105	8.9241	8.0649		8.0649	8.1200	2.4949	9.3850
H32	4.6934	4.6843	5.9051	5.2959	3.4251	6.9217	5.3450	3.8882	6.3023	6.3076	2.1576	8.0912	6.3775	3.4099	7.5670	7.2021	1.0858	8.3805	7.2374	2.1631	6.9786	4.8654	4.9733	5.8246	6.6116	2.4811	8.9241	6.7181	4.3105	8.0649	8.0649		9.3850	8.1200	2.4949
H33	5.4472	5.8379	3.9138	6.2357	6.1785	3.4185	6.9552	5.9328	3.4141	6.6199	7.4729	2.1628	7.9086	7.0479	2.1643	7.6159	8.3852	1.0855	8.2120	8.2028	4.3109	7.0076	5.0763	4.3107	6.3831	7.9066	2.4927	8.6032	7.1677	2.4949	8.1200	9.3850		9.0930	9.0930
H34	5.4472	5.8379	6.1785	3.9138	6.2357	5.9328	3.4185	6.9552	7.4729	3.4141	6.6199	7.0479	2.1628	7.9086	8.3852	2.1643	7.6159	8.2028	1.0855	8.2120	5.0763	4.3109	7.0076	7.9066	4.3107	6.3831	7.1677	2.4927	8.6032	9.3850	2.4949	8.1200	9.0930		9.0930
H35	5.4472	5.8379	6.2357	6.1785	3.9138	6.9552	5.9328	3.4185	6.6199	7.4729	3.4141	7.9086	7.0479	2.1628	7.6159	8.3852	2.1643	8.2120	8.2028	1.0855	7.0076	5.0763	4.3109	6.3831	7.9066	4.3107	8.6032	7.1677	2.4927	8.1200	9.3850	2.4949	9.0930	9.0930

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.481	C1	C3	C9	118.933
C1	C4	C7	122.481	C1	C4	C10	118.933
C1	C5	C8	122.481	C1	C5	C11	118.933
H2	C1	C3	106.074	H2	C1	C4	106.074
H2	C1	C5	106.074	C3	C1	C4	112.644
C3	C1	C5	112.644	C3	C6	C12	120.605
C3	C6	H21	119.652	C3	C9	C15	120.943
C3	C9	H24	119.287	C4	C1	C5	112.644
C4	C7	C13	120.605	C4	C7	H22	119.653
C4	C10	C16	120.943	C4	C10	H25	119.287
C5	C8	C14	120.605	C5	C8	H23	119.653
C5	C11	C17	120.943	C5	C11	H26	119.287
C6	C3	C9	118.571	C6	C12	C18	120.333
C6	C12	H27	119.628	C7	C4	C10	118.571
C7	C13	C19	120.333	C7	C13	H28	119.628
C8	C5	C11	118.571	C8	C14	C20	120.333
C8	C14	H29	119.628	C9	C15	C18	120.046
C9	C15	H30	119.860	C10	C16	C19	120.045
C10	C16	H31	119.860	C11	C17	C20	120.046
C11	C17	H32	119.860	C12	C5	H21	26.340
C12	C18	C15	119.502	C12	C18	H33	120.271
C13	C7	H22	119.736	C13	C19	C16	119.502
C13	C19	H34	120.271	C14	C8	H23	119.736
C14	C20	C17	119.502	C14	C20	H35	120.271
C15	C9	H24	119.770	C15	C18	H33	120.226
C16	C10	H25	119.770	C16	C19	H34	120.226
C17	C11	H26	119.770	C17	C20	H35	120.226
C18	C12	H27	120.038	C18	C15	H30	120.094
C19	C13	H28	120.038	C19	C16	H31	120.094
C20	C14	H29	120.038	C20	C17	H32	120.094

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-31G

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)