CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G**

	hartrees
Energy at 0K	-733.198198
Energy at 298.15K
HF Energy	-733.198198
Nuclear repulsion energy	1281.104948

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 B97D3/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3158	15.58
2	A	3150	3150	7.80
3	A	3138	3138	65.41
4	A	3128	3128	0.10
5	A	3119	3119	7.03
6	A	2973	2973	14.37
7	A	1624	1624	0.00
8	A	1598	1598	2.36
9	A	1503	1503	1.13
10	A	1456	1456	8.39
11	A	1352	1352	0.08
12	A	1316	1316	2.44
13	A	1187	1187	0.38
14	A	1170	1170	0.00
15	A	1166	1166	0.08
16	A	1089	1089	9.46
17	A	1035	1035	0.12
18	A	999	999	0.10
19	A	962	962	0.03
20	A	939	939	0.02
21	A	903	903	0.85
22	A	834	834	0.00
23	A	816	816	1.63
24	A	728	728	18.35
25	A	697	697	22.37
26	A	658	658	2.94
27	A	620	620	0.53
28	A	464	464	1.95
29	A	405	405	0.01
30	A	269	269	0.10
31	A	209	209	0.35
32	A	77	77	0.18
33	A	37	37	0.00
34	E	3157	3157	18.88
34	E	3157	3157	18.84
35	E	3150	3150	52.77
35	E	3150	3150	52.75
36	E	3138	3138	16.57
36	E	3138	3138	16.57
37	E	3128	3128	0.87
37	E	3128	3128	0.87
38	E	3119	3119	6.91
38	E	3119	3119	6.91
39	E	1618	1618	12.48
39	E	1618	1618	12.48
40	E	1602	1602	0.96
40	E	1602	1602	0.96
41	E	1503	1503	19.02
41	E	1503	1503	19.02
42	E	1462	1462	3.77
42	E	1462	1462	3.78
43	E	1362	1362	2.24
43	E	1362	1362	2.23
44	E	1335	1335	0.08
44	E	1335	1335	0.08
45	E	1256	1256	3.47
45	E	1256	1256	3.46
46	E	1192	1192	2.56
46	E	1192	1192	2.56
47	E	1183	1183	0.94
47	E	1183	1183	0.94
48	E	1167	1167	0.08
48	E	1167	1167	0.08
49	E	1086	1086	0.49
49	E	1086	1086	0.49
50	E	1037	1037	7.33
50	E	1037	1037	7.33
51	E	999	999	1.72
51	E	999	999	1.72
52	E	961	961	0.04
52	E	961	961	0.04
53	E	938	938	0.04
53	E	938	938	0.04
54	E	902	902	1.90
54	E	902	902	1.89
55	E	859	859	0.86
55	E	859	859	0.86
56	E	832	832	0.01
56	E	832	832	0.01
57	E	747	747	16.18
57	E	747	747	16.18
58	E	695	695	28.80
58	E	695	695	28.80
59	E	624	624	2.38
59	E	624	624	2.38
60	E	605	605	12.34
60	E	605	605	12.34
61	E	492	492	2.70
61	E	492	492	2.70
62	E	400	400	0.23
62	E	400	400	0.23
63	E	293	293	0.70
63	E	293	293	0.70
64	E	227	227	0.55
64	E	227	227	0.55
65	E	58	58	0.09
65	E	58	58	0.09
66	E	15i	15i	0.05
66	E	15i	15i	0.05

Unscaled Zero Point Vibrational Energy (zpe) 62497.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 62497.7 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 B97D3/6-31G**

A	B	C
0.01297	0.01297	0.00757

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

Geometric Data calculated at B97D3/6-31G**

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.789
H2	0.000	0.000	1.891
C3	0.000	1.467	0.358
C4	1.270	-0.733	0.358
C5	-1.270	-0.733	0.358
C6	0.714	1.918	-0.762
C7	1.304	-1.578	-0.762
C8	-2.019	-0.341	-0.762
C9	-0.782	2.388	1.078
C10	2.459	-0.517	1.078
C11	-1.677	-1.871	1.078
C12	0.648	3.262	-1.155
C13	2.502	-2.192	-1.155
C14	-3.149	-1.070	-1.155
C15	-0.848	3.730	0.691
C16	3.654	-1.131	0.691
C17	-2.807	-2.599	0.691
C18	-0.132	4.173	-0.431
C19	3.679	-1.972	-0.431
C20	-3.548	-2.200	-0.431
H21	1.329	1.216	-1.323
H22	0.388	-1.759	-1.323
H23	-1.717	0.543	-1.323
H24	-1.348	2.042	1.944
H25	2.443	0.147	1.944
H26	-1.095	-2.189	1.944
H27	1.210	3.597	-2.028
H28	2.510	-2.846	-2.028
H29	-3.720	-0.751	-2.028
H30	-1.455	4.431	1.263
H31	4.565	-0.955	1.263
H32	-3.110	-3.476	1.263
H33	-0.179	5.218	-0.735
H34	4.609	-2.454	-0.735
H35	-4.430	-2.764	-0.735

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		1.1019	1.5288	1.5288	1.5288	2.5688	2.5688	2.5688	2.5293	2.5293	2.5293	3.8530	3.8530	3.8530	3.8266	3.8266	3.8266	4.3494	4.3494	4.3494	2.7758	2.7758	2.7758	2.7061	2.7061	2.7061	4.7264	4.7264	4.7264	4.6880	4.6880	4.6880	5.4392	5.4392	5.4392
H2	1.1019		2.1215	2.1215	2.1215	3.3514	3.3514	3.3514	2.6411	2.6411	2.6411	4.5106	4.5106	4.5106	4.0093	4.0093	4.0093	4.7771	4.7771	4.7771	3.6842	3.6842	3.6842	2.4480	2.4480	2.4480	5.4554	5.4554	5.4554	4.7061	4.7061	4.7061	5.8445	5.8445	5.8445
C3	1.5288	2.1215		2.5407	2.5407	1.4037	3.4969	2.9322	1.4062	3.2404	3.8043	2.4364	4.6838	4.3182	2.4395	4.4959	4.9517	2.8216	5.0980	5.1631	2.1577	3.6582	2.5747	2.1595	3.1977	4.1325	3.4199	5.5316	4.9449	3.4239	5.2465	5.9093	3.9116	6.1488	6.2225
C4	1.5288	2.1215	2.5407		2.5407	2.9322	1.4037	3.4969	3.8043	1.4062	3.2404	4.3182	2.4364	4.6838	4.9517	2.4395	4.4959	5.1631	2.8216	5.0980	2.5748	2.1577	3.6582	4.1325	2.1595	3.1977	4.9449	3.4199	5.5316	5.9093	3.4239	5.2465	6.2225	3.9116	6.1488
C5	1.5288	2.1215	2.5407	2.5407		3.4969	2.9322	1.4037	3.2404	3.8043	1.4062	4.6838	4.3182	2.4364	4.4959	4.9517	2.4395	5.0980	5.1631	2.8216	3.6582	2.5747	2.1577	3.1977	4.1325	2.1595	5.5316	4.9449	3.4199	5.2465	5.9093	3.4239	6.1488	6.2225	3.9116
C6	2.5688	3.3514	1.4037	2.9322	3.4969		3.5459	3.5459	2.4178	3.5159	4.8443	1.4019	4.4996	4.9006	2.7987	4.4780	5.9091	2.4303	4.9029	5.9363	1.0888	3.7341	2.8496	3.4051	3.6676	5.2410	2.1598	5.2469	5.3285	3.8888	5.2143	6.9157	3.4187	5.8553	6.9563
C7	2.5688	3.3514	3.4969	1.4037	2.9322	3.5459		3.5459	4.8443	2.4178	3.5159	4.9006	1.4019	4.4996	5.9091	2.7987	4.4780	5.9363	2.4303	4.9029	2.8496	1.0888	3.7341	5.2410	3.4051	3.6676	5.3285	2.1598	5.2469	6.9157	3.8888	5.2143	6.9563	3.4187	5.8553
C8	2.5688	3.3514	2.9322	3.4969	1.4037	3.5459	3.5459		3.5159	4.8443	2.4178	4.4996	4.9006	1.4019	4.4780	5.9091	2.7987	4.9029	5.9363	2.4303	3.7341	2.8496	1.0888	3.6676	5.2410	3.4051	5.2469	5.3285	2.1598	5.2143	6.9157	3.8888	5.8553	6.9563	3.4187
C9	2.5293	2.6411	1.4062	3.8043	3.2404	2.4178	4.8443	3.5159		4.3523	4.3523	2.7922	6.0620	4.7491	1.3985	5.6756	5.3965	2.4258	6.4181	5.5660	3.4048	4.9325	3.1690	1.0911	4.0217	4.6688	3.8824	6.9197	5.3040	2.1592	6.3089	6.3118	3.4145	7.4692	6.5681
C10	2.5293	2.6411	3.2404	1.4062	3.8043	3.5159	2.4178	4.8443	4.3523		4.3523	4.7491	2.7922	6.0620	5.3965	1.3985	5.6756	5.5660	2.4258	6.4181	3.1690	3.4048	4.9325	4.6688	1.0911	4.0217	5.3040	3.8824	6.9197	6.3118	2.1592	6.3089	6.5681	3.4145	7.4692
C11	2.5293	2.6411	3.8043	3.2404	1.4062	4.8443	3.5159	2.4178	4.3523	4.3523		6.0620	4.7491	2.7922	5.6756	5.3965	1.3985	6.4181	5.5660	2.4258	4.9325	3.1690	3.4048	4.0217	4.6688	1.0911	6.9197	5.3040	3.8824	6.3089	6.3118	2.1592	7.4692	6.5681	3.4145
C12	3.8530	4.5106	2.4364	4.3182	4.6838	1.4019	4.9006	4.4996	2.7922	4.7491	6.0620		5.7611	5.7611	2.4212	5.6348	7.0497	1.4001	6.0925	6.9259	2.1635	5.0308	3.6080	3.8832	4.7475	6.5085	1.0902	6.4457	5.9956	3.4114	6.2439	8.0854	2.1647	6.9673	7.8917
C13	3.8530	4.5106	4.6838	2.4364	4.3182	4.4996	1.4019	4.9006	6.0620	2.7922	4.7491	5.7611		5.7611	7.0497	2.4212	5.6348	6.9259	1.4001	6.0925	3.6080	2.1635	5.0308	6.5085	3.8832	4.7475	5.9956	1.0902	6.4457	8.0854	3.4114	6.2439	7.8917	2.1647	6.9673
C14	3.8530	4.5106	4.3182	4.6838	2.4364	4.9006	4.4996	1.4019	4.7491	6.0620	2.7922	5.7611	5.7611		5.6348	7.0497	2.4212	6.0925	6.9259	1.4001	5.0308	3.6080	2.1635	4.7475	6.5085	3.8832	6.4457	5.9956	1.0902	6.2439	8.0854	3.4114	6.9673	7.8917	2.1647
C15	3.8266	4.0093	2.4395	4.9517	4.4959	2.7987	5.9091	4.4780	1.3985	5.3965	5.6756	2.4212	7.0497	5.6348		6.6256	6.6256	1.4023	7.3668	6.6121	3.8874	5.9758	3.8688	2.1611	5.0241	6.0556	3.4115	7.8686	5.9767	1.0902	7.1819	7.5745	2.1662	8.3693	7.5526
C16	3.8266	4.0093	4.4959	2.4395	4.9517	4.4780	2.7987	5.9091	5.6756	1.3985	5.3965	5.6348	2.4212	7.0497	6.6256		6.6256	6.6121	1.4023	7.3668	3.8688	3.8874	5.9758	6.0556	2.1611	5.0241	5.9767	3.4115	7.8686	7.5745	1.0902	7.1819	7.5526	2.1662	8.3693
C17	3.8266	4.0093	4.9517	4.4959	2.4395	5.9091	4.4780	2.7987	5.3965	5.6756	1.3985	7.0497	5.6348	2.4212	6.6256	6.6256		7.3668	6.6121	1.4023	5.9758	3.8688	3.8874	5.0241	6.0556	2.1611	7.8686	5.9767	3.4115	7.1819	7.5745	1.0902	8.3693	7.5526	2.1662
C18	4.3494	4.7771	2.8216	5.1631	5.0980	2.4303	5.9363	4.9029	2.4258	5.5660	6.4181	1.4001	6.9259	6.0925	1.4023	6.6121	7.3668		7.2307	7.2307	3.4162	6.0206	4.0600	3.4146	5.3365	6.8585	2.1631	7.6677	6.2982	2.1655	7.1572	8.3808	1.0899	8.1531	8.1661
C19	4.3494	4.7771	5.0980	2.8216	5.1631	4.9029	2.4303	5.9363	6.4181	2.4258	5.5660	6.0925	1.4001	6.9259	7.3668	1.4023	6.6121	7.2307		7.2307	4.0600	3.4162	6.0206	6.8585	3.4146	5.3365	6.2982	2.1631	7.6677	8.3808	2.1655	7.1572	8.1661	1.0899	8.1531
C20	4.3494	4.7771	5.1631	5.0980	2.8216	5.9363	4.9029	2.4303	5.5660	6.4181	2.4258	6.9259	6.0925	1.4001	6.6121	7.3668	1.4023	7.2307	7.2307		6.0206	4.0600	3.4162	5.3365	6.8585	3.4146	7.6677	6.2982	2.1631	7.1572	8.3808	2.1655	8.1531	8.1661	1.0899
H21	2.7758	3.6842	2.1577	2.5748	3.6582	1.0888	2.8496	3.7341	3.4048	3.1690	4.9325	2.1635	3.6080	5.0308	3.8874	3.8688	5.9758	3.4162	4.0600	6.0206		3.1199	3.1199	4.3038	3.6132	5.3045	2.4864	4.2888	5.4644	4.9776	4.6769	6.9572	4.3174	4.9568	7.0248
H22	2.7758	3.6842	3.6582	2.1577	2.5747	3.7341	1.0888	2.8496	4.9325	3.4048	3.1690	5.0308	2.1635	3.6080	5.9758	3.8874	3.8688	6.0206	3.4162	4.0600	3.1199		3.1199	5.3045	4.3038	3.6132	5.4644	2.4864	4.2888	6.9572	4.9776	4.6769	7.0248	4.3174	4.9568
H23	2.7758	3.6842	2.5747	3.6582	2.1577	2.8496	3.7341	1.0888	3.1690	4.9325	3.4048	3.6080	5.0308	2.1635	3.8688	5.9758	3.8874	4.0600	6.0206	3.4162	3.1199	3.1199		3.6132	5.3045	4.3038	4.2888	5.4644	2.4864	4.6769	6.9572	4.9776	4.9568	7.0248	4.3174
H24	2.7061	2.4480	2.1595	4.1325	3.1977	3.4051	5.2410	3.6676	1.0911	4.6688	4.0217	3.8832	6.5085	4.7475	2.1611	6.0556	5.0241	3.4146	6.8585	5.3365	4.3038	5.3045	3.6132		4.2391	4.2391	4.9734	7.3868	5.4038	2.4861	6.6649	5.8324	4.3160	7.9298	6.3067
H25	2.7061	2.4480	3.1977	2.1595	4.1325	3.6676	3.4051	5.2410	4.0217	1.0911	4.6688	4.7475	3.8832	6.5085	5.0241	2.1611	6.0556	5.3365	3.4146	6.8585	3.6132	4.3038	5.3045	4.2391		4.2391	5.4038	4.9734	7.3868	5.8324	2.4861	6.6649	6.3067	4.3160	7.9298
H26	2.7061	2.4480	4.1325	3.1977	2.1595	5.2410	3.6676	3.4051	4.6688	4.0217	1.0911	6.5085	4.7475	3.8832	6.0556	5.0241	2.1611	6.8585	5.3365	3.4146	5.3045	3.6132	4.3038	4.2391	4.2391		7.3868	5.4038	4.9734	6.6649	5.8324	2.4861	7.9298	6.3067	4.3160
H27	4.7264	5.4554	3.4199	4.9449	5.5316	2.1598	5.3285	5.2469	3.8824	5.3040	6.9197	1.0902	5.9956	6.4457	3.4115	5.9767	7.8686	2.1631	6.2982	7.6677	2.4864	5.4644	4.2888	4.9734	5.4038	7.3868		6.5735	6.5735	4.3158	6.5433	8.9172	2.4957	7.0598	8.5990
H28	4.7264	5.4554	5.5316	3.4199	4.9449	5.2469	2.1598	5.3285	6.9197	3.8824	5.3040	6.4457	1.0902	5.9956	7.8686	3.4115	5.9767	7.6677	2.1631	6.2982	4.2888	2.4864	5.4644	7.3868	4.9734	5.4038	6.5735		6.5735	8.9172	4.3158	6.5433	8.5990	2.4957	7.0598
H29	4.7264	5.4554	4.9449	5.5316	3.4199	5.3285	5.2469	2.1598	5.3040	6.9197	3.8824	5.9956	6.4457	1.0902	5.9767	7.8686	3.4115	6.2982	7.6677	2.1631	5.4644	4.2888	2.4864	5.4038	7.3868	4.9734	6.5735	6.5735		6.5433	8.9172	4.3158	7.0598	8.5990	2.4957
H30	4.6880	4.7061	3.4239	5.9093	5.2465	3.8888	6.9157	5.2143	2.1592	6.3118	6.3089	3.4114	8.0854	6.2439	1.0902	7.5745	7.1819	2.1655	8.3808	7.1572	4.9776	6.9572	4.6769	2.4861	5.8324	6.6649	4.3158	8.9172	6.5433		8.0783	8.0783	2.4978	9.3897	8.0384
H31	4.6880	4.7061	5.2465	3.4239	5.9093	5.2143	3.8888	6.9157	6.3089	2.1592	6.3118	6.2439	3.4114	8.0854	7.1819	1.0902	7.5745	7.1572	2.1655	8.3808	4.6769	4.9776	6.9572	6.6649	2.4861	5.8324	6.5433	4.3158	8.9172	8.0783		8.0783	8.0384	2.4978	9.3897
H32	4.6880	4.7061	5.9093	5.2465	3.4239	6.9157	5.2143	3.8888	6.3118	6.3089	2.1592	8.0854	6.2439	3.4114	7.5745	7.1819	1.0902	8.3808	7.1572	2.1655	6.9572	4.6769	4.9776	5.8324	6.6649	2.4861	8.9172	6.5433	4.3158	8.0783	8.0783		9.3897	8.0384	2.4978
H33	5.4392	5.8445	3.9116	6.2225	6.1488	3.4187	6.9563	5.8553	3.4145	6.5681	7.4692	2.1647	7.8917	6.9673	2.1662	7.5526	8.3693	1.0899	8.1661	8.1531	4.3174	7.0248	4.9568	4.3160	6.3067	7.9298	2.4957	8.5990	7.0598	2.4978	8.0384	9.3897		9.0436	9.0436
H34	5.4392	5.8445	6.1488	3.9116	6.2225	5.8553	3.4187	6.9563	7.4692	3.4145	6.5681	6.9673	2.1647	7.8917	8.3693	2.1662	7.5526	8.1531	1.0899	8.1661	4.9568	4.3174	7.0248	7.9298	4.3160	6.3067	7.0598	2.4957	8.5990	9.3897	2.4978	8.0384	9.0436		9.0436
H35	5.4392	5.8445	6.2225	6.1488	3.9116	6.9563	5.8553	3.4187	6.5681	7.4692	3.4145	7.8917	6.9673	2.1647	7.5526	8.3693	2.1662	8.1661	8.1531	1.0899	7.0248	4.9568	4.3174	6.3067	7.9298	4.3160	8.5990	7.0598	2.4957	8.0384	9.3897	2.4978	9.0436	9.0436

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.256	C1	C3	C9	118.970
C1	C4	C7	122.256	C1	C4	C10	118.970
C1	C5	C8	122.256	C1	C5	C11	118.970
H2	C1	C3	106.369	H2	C1	C4	106.369
H2	C1	C5	106.369	C3	C1	C4	112.387
C3	C1	C5	112.387	C3	C6	C12	120.542
C3	C6	H21	119.379	C3	C9	C15	120.868
C3	C9	H24	119.165	C4	C1	C5	112.387
C4	C7	C13	120.542	C4	C7	H22	119.379
C4	C10	C16	120.868	C4	C10	H25	119.165
C5	C8	C14	120.542	C5	C8	H23	119.379
C5	C11	C17	120.868	C5	C11	H26	119.165
C6	C3	C9	118.730	C6	C12	C18	120.301
C6	C12	H27	119.618	C7	C4	C10	118.730
C7	C13	C19	120.301	C7	C13	H28	119.618
C8	C5	C11	118.730	C8	C14	C20	120.301
C8	C14	H29	119.618	C9	C15	C18	120.023
C9	C15	H30	119.850	C10	C16	C19	120.023
C10	C16	H31	119.849	C11	C17	C20	120.024
C11	C17	H32	119.849	C12	C5	H21	26.606
C12	C18	C15	119.535	C12	C18	H33	120.257
C13	C7	H22	120.078	C13	C19	C16	119.535
C13	C19	H34	120.257	C14	C8	H23	120.078
C14	C20	C17	119.535	C14	C20	H35	120.257
C15	C9	H24	119.965	C15	C18	H33	120.207
C16	C10	H25	119.965	C16	C19	H34	120.207
C17	C11	H26	119.965	C17	C20	H35	120.207
C18	C12	H27	120.080	C18	C15	H30	120.127
C19	C13	H28	120.080	C19	C16	H31	120.127
C20	C14	H29	120.080	C20	C17	H32	120.127

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.253
2	H	0.109
3	C	0.099
4	C	0.099
5	C	0.099
6	C	-0.120
7	C	-0.120
8	C	-0.120
9	C	-0.110
10	C	-0.110
11	C	-0.110
12	C	-0.101
13	C	-0.101
14	C	-0.101
15	C	-0.097
16	C	-0.097
17	C	-0.097
18	C	-0.091
19	C	-0.091
20	C	-0.091
21	H	0.104
22	H	0.104
23	H	0.104
24	H	0.090
25	H	0.090
26	H	0.090
27	H	0.092
28	H	0.092
29	H	0.092
30	H	0.092
31	H	0.092
32	H	0.092
33	H	0.091
34	H	0.091
35	H	0.091

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	0.044	0.044
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-104.678	0.000	0.000
y	0.000	-104.678	0.000
z	0.000	0.000	-104.260

Traceless
	x	y	z
x	-0.209	0.000	0.000
y	0.000	-0.209	0.000
z	0.000	0.000	0.419

Polar
3z²-r²	0.838
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	31.079	-0.000	0.000
y	-0.000	31.080	-0.001
z	0.000	-0.001	23.120

<r²> (average value of r²) Å²

<r²>	1399.594
(<r²>)^1/2	37.411

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B97D3/6-31G**

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: B97D3/6-31G**

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)