CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-724.639580
Energy at 298.15K
HF Energy	-724.639580
Nuclear repulsion energy	1273.510864

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 mPW1PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3526	3099	1.57
2	A	3517	3091	16.91
3	A	3511	3086	5.14
4	A	3503	3079	0.10
5	A	3494	3071	0.37
6	A	3411	2998	0.06
7	A	1791	1574	0.03
8	A	1764	1550	2.62
9	A	1651	1451	2.75
10	A	1596	1403	29.69
11	A	1434	1260	1.92
12	A	1369	1203	0.13
13	A	1282	1127	0.05
14	A	1276	1122	0.15
15	A	1255	1103	0.08
16	A	1180	1037	1.36
17	A	1123	987	0.00
18	A	1077	946	0.00
19	A	1076	945	0.01
20	A	1062	933	0.00
21	A	1000	879	0.47
22	A	926	814	0.00
23	A	880	774	1.92
24	A	792	696	9.99
25	A	759	667	6.43
26	A	708	623	0.78
27	A	659	579	0.03
28	A	497	436	0.81
29	A	434	381	0.00
30	A	282	248	0.01
31	A	214	188	0.17
32	A	91	80	0.05
33	A	38	33	0.00
34	E	3526	3099	4.37
34	E	3526	3099	4.37
35	E	3517	3091	13.12
35	E	3517	3091	13.12
36	E	3511	3085	6.67
36	E	3511	3085	6.67
37	E	3503	3079	0.14
37	E	3503	3079	0.14
38	E	3494	3071	0.50
38	E	3494	3071	0.50
39	E	1785	1569	10.27
39	E	1785	1569	10.27
40	E	1767	1553	0.66
40	E	1767	1553	0.66
41	E	1652	1452	35.95
41	E	1652	1452	35.95
42	E	1601	1407	10.70
42	E	1601	1407	10.70
43	E	1460	1284	2.31
43	E	1460	1284	2.31
44	E	1408	1237	3.89
44	E	1408	1237	3.89
45	E	1368	1202	0.96
45	E	1368	1202	0.96
46	E	1300	1143	0.99
46	E	1300	1143	0.99
47	E	1275	1121	1.07
47	E	1275	1121	1.07
48	E	1255	1103	0.07
48	E	1255	1103	0.07
49	E	1175	1033	0.81
49	E	1175	1033	0.81
50	E	1126	989	0.25
50	E	1126	989	0.25
51	E	1076	946	0.13
51	E	1076	946	0.13
52	E	1074	944	2.77
52	E	1074	944	2.77
53	E	1061	932	0.04
53	E	1061	932	0.04
54	E	1001	880	0.36
54	E	1001	880	0.36
55	E	931	818	2.02
55	E	931	818	2.02
56	E	925	813	0.01
56	E	925	813	0.01
57	E	814	716	12.32
57	E	814	716	12.32
58	E	758	667	17.05
58	E	758	667	17.05
59	E	662	582	1.73
59	E	662	582	1.73
60	E	642	565	12.26
60	E	642	565	12.26
61	E	523	460	0.79
61	E	523	460	0.79
62	E	432	380	0.11
62	E	432	380	0.11
63	E	302	266	0.27
63	E	302	266	0.27
64	E	242	213	0.51
64	E	242	213	0.51
65	E	64	56	0.03
65	E	64	56	0.03
66	E	26	23	0.02
66	E	26	23	0.02

Unscaled Zero Point Vibrational Energy (zpe) 68842.0 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 60505.2 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 mPW1PW91/STO-3G

A	B	C
0.01268	0.01268	0.00754

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.785
H2	0.000	0.000	1.889
C3	0.000	1.483	0.342
C4	1.285	-0.742	0.342
C5	-1.285	-0.742	0.342
C6	0.610	1.911	-0.851
C7	1.350	-1.484	-0.851
C8	-1.960	-0.427	-0.851
C9	-0.647	2.439	1.150
C10	2.436	-0.659	1.150
C11	-1.789	-1.780	1.150
C12	0.575	3.261	-1.227
C13	2.537	-2.128	-1.227
C14	-3.112	-1.133	-1.227
C15	-0.684	3.788	0.776
C16	3.622	-1.302	0.776
C17	-2.938	-2.486	0.776
C18	-0.072	4.203	-0.416
C19	3.676	-2.039	-0.416
C20	-3.604	-2.164	-0.416
H21	1.127	1.182	-1.484
H22	0.460	-1.567	-1.484
H23	-1.587	0.385	-1.484
H24	-1.125	2.120	2.083
H25	2.398	-0.085	2.083
H26	-1.273	-2.034	2.083
H27	1.058	3.579	-2.157
H28	2.571	-2.706	-2.157
H29	-3.628	-0.873	-2.157
H30	-1.189	4.518	1.417
H31	4.507	-1.229	1.417
H32	-3.318	-3.289	1.417
H33	-0.097	5.258	-0.709
H34	4.602	-2.545	-0.709
H35	-4.505	-2.713	-0.709

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		1.1034	1.5482	1.5482	1.5482	2.5891	2.5891	2.5891	2.5495	2.5495	2.5495	3.8750	3.8750	3.8750	3.8488	3.8488	3.8488	4.3719	4.3719	4.3719	2.7958	2.7958	2.7958	2.7281	2.7281	2.7281	4.7526	4.7526	4.7526	4.7142	4.7142	4.7142	5.4671	5.4671	5.4671
H2	1.1034		2.1430	2.1430	2.1430	3.3959	3.3959	3.3959	2.6292	2.6292	2.6292	4.5468	4.5468	4.5468	4.0064	4.0064	4.0064	4.7939	4.7939	4.7939	3.7472	3.7472	3.7472	2.4077	2.4077	2.4077	5.5044	5.5044	5.5044	4.6954	4.6954	4.6954	5.8655	5.8655	5.8655
C3	1.5482	2.1430		2.5693	2.5693	1.4068	3.4717	2.9861	1.4088	3.3430	3.8080	2.4399	4.6844	4.3578	2.4423	4.5895	4.9575	2.8243	5.1473	5.1833	2.1667	3.5849	2.6570	2.1681	3.3528	4.1261	3.4289	5.5138	4.9967	3.4319	5.3692	5.9108	3.9195	6.2058	6.2459
C4	1.5482	2.1430	2.5693		2.5693	2.9861	1.4068	3.4717	3.8080	1.4088	3.3430	4.3578	2.4399	4.6844	4.9575	2.4423	4.5895	5.1833	2.8243	5.1473	2.6570	2.1667	3.5849	4.1261	2.1681	3.3528	4.9967	3.4289	5.5138	5.9108	3.4319	5.3692	6.2459	3.9195	6.2058
C5	1.5482	2.1430	2.5693	2.5693		3.4717	2.9861	1.4068	3.3430	3.8080	1.4088	4.6844	4.3578	2.4399	4.5895	4.9575	2.4423	5.1473	5.1833	2.8243	3.5849	2.6570	2.1667	3.3528	4.1261	2.1681	5.5138	4.9967	3.4289	5.3692	5.9108	3.4319	6.2058	6.2459	3.9195
C6	2.5891	3.3959	1.4068	2.9861	3.4717		3.4751	3.4751	2.4216	3.7341	4.8357	1.4019	4.4914	4.8232	2.8003	4.6947	5.8800	2.4306	5.0194	5.8786	1.0950	3.5387	2.7494	3.4150	3.9736	5.2651	2.1651	5.1831	5.2371	3.8957	5.4948	6.9005	3.4237	5.9845	6.8973
C7	2.5891	3.3959	3.4717	1.4068	2.9861	3.4751		3.4751	4.8357	2.4216	3.7341	4.8232	1.4019	4.4914	5.8800	2.8003	4.6947	5.8786	2.4306	5.0194	2.7494	1.0950	3.5387	5.2651	3.4150	3.9736	5.2371	2.1651	5.1831	6.9005	3.8957	5.4948	6.8973	3.4237	5.9845
C8	2.5891	3.3959	2.9861	3.4717	1.4068	3.4751	3.4751		3.7341	4.8357	2.4216	4.4914	4.8232	1.4019	4.6947	5.8800	2.8003	5.0194	5.8786	2.4306	3.5387	2.7494	1.0950	3.9736	5.2651	3.4150	5.1831	5.2371	2.1651	5.4948	6.9005	3.8957	5.9845	6.8973	3.4237
C9	2.5495	2.6292	1.4088	3.8080	3.3430	2.4216	4.8357	3.7341		4.3705	4.3705	2.7962	6.0538	4.9480	1.4001	5.6883	5.4445	2.4279	6.4182	5.6905	3.4153	4.9206	3.4698	1.0956	4.0639	4.6122	3.8917	6.9107	5.5496	2.1650	6.3319	6.3253	3.4213	7.4732	6.6994
C10	2.5495	2.6292	3.3430	1.4088	3.8080	3.7341	2.4216	4.8357	4.3705		4.3705	4.9480	2.7962	6.0538	5.4445	1.4001	5.6883	5.6905	2.4279	6.4182	3.4698	3.4153	4.9206	4.6122	1.0956	4.0639	5.5496	3.8917	6.9107	6.3253	2.1650	6.3319	6.6994	3.4213	7.4732
C11	2.5495	2.6292	3.8080	3.3430	1.4088	4.8357	3.7341	2.4216	4.3705	4.3705		6.0538	4.9480	2.7962	5.6883	5.4445	1.4001	6.4182	5.6905	2.4279	4.9206	3.4698	3.4153	4.0639	4.6122	1.0956	6.9107	5.5496	3.8917	6.3319	6.3253	2.1650	7.4732	6.6994	3.4213
C12	3.8750	4.5468	2.4399	4.3578	4.6844	1.4019	4.8232	4.4914	2.7962	4.9480	6.0538		5.7359	5.7359	2.4230	5.8411	7.0273	1.4012	6.1945	6.8960	2.1667	4.8367	3.6075	3.8918	5.0475	6.5124	1.0955	6.3604	5.9689	3.4176	6.5285	8.0652	2.1694	7.0855	7.8592
C13	3.8750	4.5468	4.6844	2.4399	4.3578	4.4914	1.4019	4.8232	6.0538	2.7962	4.9480	5.7359		5.7359	7.0273	2.4230	5.8411	6.8960	1.4012	6.1945	3.6075	2.1667	4.8367	6.5124	3.8918	5.0475	5.9689	1.0955	6.3604	8.0652	3.4176	6.5285	7.8592	2.1694	7.0855
C14	3.8750	4.5468	4.3578	4.6844	2.4399	4.8232	4.4914	1.4019	4.9480	6.0538	2.7962	5.7359	5.7359		5.8411	7.0273	2.4230	6.1945	6.8960	1.4012	4.8367	3.6075	2.1667	5.0475	6.5124	3.8918	6.3604	5.9689	1.0955	6.5285	8.0652	3.4176	7.0855	7.8592	2.1694
C15	3.8488	4.0064	2.4423	4.9575	4.5895	2.8003	5.8800	4.6947	1.4001	5.4445	5.6883	2.4230	7.0273	5.8411		6.6663	6.6663	1.4022	7.3740	6.7357	3.8952	5.9234	4.1833	2.1644	5.1191	5.9959	3.4176	7.8329	6.2449	1.0955	7.2474	7.5778	2.1703	8.3813	7.6854
C16	3.8488	4.0064	4.5895	2.4423	4.9575	4.6947	2.8003	5.8800	5.6883	1.4001	5.4445	5.8411	2.4230	7.0273	6.6663		6.6663	6.7357	1.4022	7.3740	4.1833	3.8952	5.9234	5.9959	2.1644	5.1191	6.2449	3.4176	7.8329	7.5778	1.0955	7.2474	7.6854	2.1703	8.3813
C17	3.8488	4.0064	4.9575	4.5895	2.4423	5.8800	4.6947	2.8003	5.4445	5.6883	1.4001	7.0273	5.8411	2.4230	6.6663	6.6663		7.3740	6.7357	1.4022	5.9234	4.1833	3.8952	5.1191	5.9959	2.1644	7.8329	6.2449	3.4176	7.2474	7.5778	1.0955	8.3813	7.6854	2.1703
C18	4.3719	4.7939	2.8243	5.1833	5.1473	2.4306	5.8786	5.0194	2.4279	5.6905	6.4182	1.4012	6.8960	6.1945	1.4022	6.7357	7.3740		7.2811	7.2811	3.4213	5.8924	4.2443	3.4193	5.5438	6.8257	2.1680	7.5992	6.4382	2.1693	7.3376	8.3679	1.0952	8.2142	8.2201
C19	4.3719	4.7939	5.1473	2.8243	5.1833	5.0194	2.4306	5.8786	6.4182	2.4279	5.6905	6.1945	1.4012	6.8960	7.3740	1.4022	6.7357	7.2811		7.2811	4.2443	3.4213	5.8924	6.8257	3.4193	5.5438	6.4382	2.1680	7.5992	8.3679	2.1693	7.3376	8.2201	1.0952	8.2142
C20	4.3719	4.7939	5.1833	5.1473	2.8243	5.8786	5.0194	2.4306	5.6905	6.4182	2.4279	6.8960	6.1945	1.4012	6.7357	7.3740	1.4022	7.2811	7.2811		5.8924	4.2443	3.4213	5.5438	6.8257	3.4193	7.5992	6.4382	2.1680	7.3376	8.3679	2.1693	8.2142	8.2201	1.0952
H21	2.7958	3.7472	2.1667	2.6570	3.5849	1.0950	2.7494	3.5387	3.4153	3.4698	4.9206	2.1667	3.6075	4.8367	3.8952	4.1833	5.9234	3.4213	4.2443	5.8924		2.8290	2.8290	4.3210	3.9926	5.3689	2.4906	4.2014	5.2243	4.9907	5.0651	6.9400	4.3258	5.1545	6.8917
H22	2.7958	3.7472	3.5849	2.1667	2.6570	3.5387	1.0950	2.7494	4.9206	3.4153	3.4698	4.8367	2.1667	3.6075	5.9234	3.8952	4.1833	5.8924	3.4213	4.2443	2.8290		2.8290	5.3689	4.3210	3.9926	5.2243	2.4906	4.2014	6.9400	4.9907	5.0651	6.8917	4.3258	5.1545
H23	2.7958	3.7472	2.6570	3.5849	2.1667	2.7494	3.5387	1.0950	3.4698	4.9206	3.4153	3.6075	4.8367	2.1667	4.1833	5.9234	3.8952	4.2443	5.8924	3.4213	2.8290	2.8290		3.9926	5.3689	4.3210	4.2014	5.2243	2.4906	5.0651	6.9400	4.9907	5.1545	6.8917	4.3258
H24	2.7281	2.4077	2.1681	4.1261	3.3528	3.4150	5.2651	3.9736	1.0956	4.6122	4.0639	3.8918	6.5124	5.0475	2.1644	5.9959	5.1191	3.4193	6.8257	5.5438	4.3210	5.3689	3.9926		4.1567	4.1567	4.9873	7.4108	5.7619	2.4896	6.5866	5.8736	4.3242	7.8965	6.5245
H25	2.7281	2.4077	3.3528	2.1681	4.1261	3.9736	3.4150	5.2651	4.0639	1.0956	4.6122	5.0475	3.8918	6.5124	5.1191	2.1644	5.9959	5.5438	3.4193	6.8257	3.9926	4.3210	5.3689	4.1567		4.1567	5.7619	4.9873	7.4108	5.8736	2.4896	6.5866	6.5245	4.3242	7.8965
H26	2.7281	2.4077	4.1261	3.3528	2.1681	5.2651	3.9736	3.4150	4.6122	4.0639	1.0956	6.5124	5.0475	3.8918	5.9959	5.1191	2.1644	6.8257	5.5438	3.4193	5.3689	3.9926	4.3210	4.1567	4.1567		7.4108	5.7619	4.9873	6.5866	5.8736	2.4896	7.8965	6.5245	4.3242
H27	4.7526	5.5044	3.4289	4.9967	5.5138	2.1651	5.2371	5.1831	3.8917	5.5496	6.9107	1.0955	5.9689	6.3604	3.4176	6.2449	7.8329	2.1680	6.4382	7.5992	2.4906	5.2243	4.2014	4.9873	5.7619	7.4108		6.4640	6.4640	4.3252	6.9133	8.8933	2.5004	7.2224	8.5226
H28	4.7526	5.5044	5.5138	3.4289	4.9967	5.1831	2.1651	5.2371	6.9107	3.8917	5.5496	6.3604	1.0955	5.9689	7.8329	3.4176	6.2449	7.5992	2.1680	6.4382	4.2014	2.4906	5.2243	7.4108	4.9873	5.7619	6.4640		6.4640	8.8933	4.3252	6.9133	8.5226	2.5004	7.2224
H29	4.7526	5.5044	4.9967	5.5138	3.4289	5.2371	5.1831	2.1651	5.5496	6.9107	3.8917	5.9689	6.3604	1.0955	6.2449	7.8329	3.4176	6.4382	7.5992	2.1680	5.2243	4.2014	2.4906	5.7619	7.4108	4.9873	6.4640	6.4640		6.9133	8.8933	4.3252	7.2224	8.5226	2.5004
H30	4.7142	4.6954	3.4319	5.9108	5.3692	3.8957	6.9005	5.4948	2.1650	6.3253	6.3319	3.4176	8.0652	6.5285	1.0955	7.5778	7.2474	2.1693	8.3679	7.3376	4.9907	6.9400	5.0651	2.4896	5.8736	6.5866	4.3252	8.8933	6.9133		8.0916	8.0916	2.5020	9.3777	8.2343
H31	4.7142	4.6954	5.3692	3.4319	5.9108	5.4948	3.8957	6.9005	6.3319	2.1650	6.3253	6.5285	3.4176	8.0652	7.2474	1.0955	7.5778	7.3376	2.1693	8.3679	5.0651	4.9907	6.9400	6.5866	2.4896	5.8736	6.9133	4.3252	8.8933	8.0916		8.0916	8.2343	2.5020	9.3777
H32	4.7142	4.6954	5.9108	5.3692	3.4319	6.9005	5.4948	3.8957	6.3253	6.3319	2.1650	8.0652	6.5285	3.4176	7.5778	7.2474	1.0955	8.3679	7.3376	2.1693	6.9400	5.0651	4.9907	5.8736	6.5866	2.4896	8.8933	6.9133	4.3252	8.0916	8.0916		9.3777	8.2343	2.5020
H33	5.4671	5.8655	3.9195	6.2459	6.2058	3.4237	6.8973	5.9845	3.4213	6.6994	7.4732	2.1694	7.8592	7.0855	2.1703	7.6854	8.3813	1.0952	8.2201	8.2142	4.3258	6.8917	5.1545	4.3242	6.5245	7.8965	2.5004	8.5226	7.2224	2.5020	8.2343	9.3777		9.1089	9.1089
H34	5.4671	5.8655	6.2058	3.9195	6.2459	5.9845	3.4237	6.8973	7.4732	3.4213	6.6994	7.0855	2.1694	7.8592	8.3813	2.1703	7.6854	8.2142	1.0952	8.2201	5.1545	4.3258	6.8917	7.8965	4.3242	6.5245	7.2224	2.5004	8.5226	9.3777	2.5020	8.2343	9.1089		9.1089
H35	5.4671	5.8655	6.2459	6.2058	3.9195	6.8973	5.9845	3.4237	6.6994	7.4732	3.4213	7.8592	7.0855	2.1694	7.6854	8.3813	2.1703	8.2201	8.2142	1.0952	6.8917	5.1545	4.3258	6.5245	7.8965	4.3242	8.5226	7.2224	2.5004	8.2343	9.3777	2.5020	9.1089	9.1089

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.293	C1	C3	C9	119.058
C1	C4	C7	122.293	C1	C4	C10	119.058
C1	C5	C8	122.293	C1	C5	C11	119.058
H2	C1	C3	106.635	H2	C1	C4	106.635
H2	C1	C5	106.635	C3	C1	C4	112.152
C3	C1	C5	112.152	C3	C6	C12	120.614
C3	C6	H21	119.488	C3	C9	C15	120.800
C3	C9	H24	119.409	C4	C1	C5	112.152
C4	C7	C13	120.614	C4	C7	H22	119.488
C4	C10	C16	120.800	C4	C10	H25	119.409
C5	C8	C14	120.614	C5	C8	H23	119.488
C5	C11	C17	120.800	C5	C11	H26	119.409
C6	C3	C9	118.644	C6	C12	C18	120.254
C6	C12	H27	119.711	C7	C4	C10	118.644
C7	C13	C19	120.254	C7	C13	H28	119.711
C8	C5	C11	118.644	C8	C14	C20	120.254
C8	C14	H29	119.711	C9	C15	C18	120.080
C9	C15	H30	119.847	C10	C16	C19	120.080
C10	C16	H31	119.847	C11	C17	C20	120.080
C11	C17	H32	119.847	C12	C5	H21	26.335
C12	C18	C15	119.608	C12	C18	H33	120.198
C13	C7	H22	119.894	C13	C19	C16	119.608
C13	C19	H34	120.198	C14	C8	H23	119.894
C14	C20	C17	119.608	C14	C20	H35	120.198
C15	C9	H24	119.791	C15	C18	H33	120.194
C16	C10	H25	119.791	C16	C19	H34	120.194
C17	C11	H26	119.791	C17	C20	H35	120.194
C18	C12	H27	120.035	C18	C15	H30	120.072
C19	C13	H28	120.035	C19	C16	H31	120.072
C20	C14	H29	120.035	C20	C17	H32	120.072

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.066
2	H	0.089
3	C	0.003
4	C	0.003
5	C	0.003
6	C	-0.090
7	C	-0.090
8	C	-0.090
9	C	-0.086
10	C	-0.086
11	C	-0.086
12	C	-0.085
13	C	-0.085
14	C	-0.085
15	C	-0.085
16	C	-0.085
17	C	-0.085
18	C	-0.086
19	C	-0.086
20	C	-0.086
21	H	0.088
22	H	0.088
23	H	0.088
24	H	0.082
25	H	0.082
26	H	0.082
27	H	0.084
28	H	0.084
29	H	0.084
30	H	0.084
31	H	0.084
32	H	0.084
33	H	0.084
34	H	0.084
35	H	0.084

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	0.114	0.114
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-99.751	0.000	0.000
y	0.000	-99.751	0.000
z	0.000	0.000	-96.790

Traceless
	x	y	z
x	-1.480	0.000	0.000
y	0.000	-1.480	0.000
z	0.000	0.000	2.961

Polar
3z²-r²	5.921
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	17.928	0.000	0.000
y	0.000	17.928	-0.000
z	0.000	-0.000	15.763

<r²> (average value of r²) Å²

<r²>	1414.360
(<r²>)^1/2	37.608

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: mPW1PW91/STO-3G

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: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)