CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-733.704187
Energy at 298.15K
HF Energy	-733.704187
Nuclear repulsion energy	1277.592659

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 B3LYPultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3104	7.89
2	A	3193	3097	9.55
3	A	3181	3086	42.78
4	A	3171	3076	0.00
5	A	3162	3067	4.60
6	A	3025	2934	10.33
7	A	1657	1608	0.00
8	A	1631	1582	2.81
9	A	1523	1477	1.11
10	A	1473	1429	10.75
11	A	1355	1315	0.45
12	A	1328	1288	1.84
13	A	1197	1161	0.40
14	A	1184	1149	0.02
15	A	1170	1135	0.06
16	A	1104	1071	11.74
17	A	1052	1020	0.09
18	A	1015	984	0.06
19	A	1010	980	0.02
20	A	989	959	0.02
21	A	942	913	0.63
22	A	865	839	0.00
23	A	833	808	1.96
24	A	748	725	17.51
25	A	719	697	18.00
26	A	673	653	2.57
27	A	629	610	0.33
28	A	482	467	1.95
29	A	418	406	0.01
30	A	269	261	0.07
31	A	213	206	0.30
32	A	87	84	0.18
33	A	42	41	0.00
34	E	3199	3103	15.94
34	E	3199	3103	15.94
35	E	3192	3097	30.11
35	E	3192	3097	30.11
36	E	3181	3086	9.94
36	E	3181	3086	9.94
37	E	3171	3076	0.36
37	E	3171	3076	0.36
38	E	3162	3067	5.74
38	E	3162	3067	5.74
39	E	1652	1602	11.52
39	E	1652	1602	11.52
40	E	1634	1585	0.48
40	E	1634	1585	0.48
41	E	1522	1476	20.22
41	E	1522	1476	20.22
42	E	1479	1435	4.45
42	E	1479	1435	4.45
43	E	1365	1324	2.06
43	E	1365	1324	2.06
44	E	1351	1310	0.17
44	E	1351	1310	0.17
45	E	1275	1237	3.20
45	E	1275	1237	3.20
46	E	1208	1172	0.77
46	E	1208	1172	0.77
47	E	1195	1159	1.41
47	E	1195	1159	1.41
48	E	1170	1135	0.02
48	E	1170	1135	0.02
49	E	1100	1067	0.41
49	E	1100	1067	0.41
50	E	1053	1022	7.33
50	E	1053	1022	7.33
51	E	1014	984	2.10
51	E	1014	984	2.10
52	E	1009	979	0.05
52	E	1009	979	0.05
53	E	988	958	0.02
53	E	988	958	0.02
54	E	941	913	1.57
54	E	941	913	1.57
55	E	877	851	0.95
55	E	877	851	0.95
56	E	862	837	0.01
56	E	862	837	0.01
57	E	774	751	14.21
57	E	774	751	14.21
58	E	718	696	31.13
58	E	718	696	31.13
59	E	633	614	3.31
59	E	633	614	3.31
60	E	617	599	12.93
60	E	617	599	12.93
61	E	506	491	2.67
61	E	506	491	2.67
62	E	415	403	0.17
62	E	415	403	0.17
63	E	298	289	0.55
63	E	298	289	0.55
64	E	233	226	0.52
64	E	233	226	0.52
65	E	63	61	0.09
65	E	63	61	0.09
66	E	26	25	0.04
66	E	26	25	0.04

Unscaled Zero Point Vibrational Energy (zpe) 63652.1 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 61742.5 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 B3LYPultrafine/cc-pVDZ

A	B	C
0.01282	0.01282	0.00750

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.741
H2	0.000	0.000	1.844
C3	0.000	1.475	0.324
C4	1.277	-0.737	0.324
C5	-1.277	-0.737	0.324
C6	0.681	1.943	-0.808
C7	1.342	-1.561	-0.808
C8	-2.023	-0.381	-0.808
C9	-0.728	2.399	1.092
C10	2.442	-0.569	1.092
C11	-1.714	-1.830	1.092
C12	0.630	3.294	-1.167
C13	2.538	-2.193	-1.167
C14	-3.168	-1.102	-1.167
C15	-0.778	3.749	0.739
C16	3.636	-1.200	0.739
C17	-2.857	-2.548	0.739
C18	-0.099	4.203	-0.396
C19	3.689	-2.016	-0.396
C20	-3.590	-2.187	-0.396
H21	1.267	1.247	-1.413
H22	0.447	-1.721	-1.413
H23	-1.714	0.473	-1.413
H24	-1.266	2.052	1.979
H25	2.410	0.070	1.979
H26	-1.145	-2.122	1.979
H27	1.170	3.638	-2.053
H28	2.566	-2.832	-2.053
H29	-3.735	-0.806	-2.053
H30	-1.347	4.450	1.355
H31	4.527	-1.058	1.355
H32	-3.180	-3.392	1.355
H33	-0.134	5.259	-0.674
H34	4.621	-2.513	-0.674
H35	-4.487	-2.745	-0.674

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	1.5324	1.5324	1.5324	2.5763	2.5763	2.5763	2.5316	2.5316	2.5316	3.8588	3.8588	3.8588	3.8286	3.8286	3.8286	4.3548	4.3548	4.3548	2.7922	2.7922	2.7922	2.7108	2.7108	2.7108	4.7335	4.7335	4.7335	4.6896	4.6896	4.6896	5.4471	5.4471	5.4471
H2	1.1028		2.1172	2.1172	2.1172	3.3570	3.3570	3.3570	2.6171	2.6171	2.6171	4.5072	4.5072	4.5072	3.9846	3.9846	3.9846	4.7631	4.7631	4.7631	3.7097	3.7097	3.7097	2.4151	2.4151	2.4151	5.4576	5.4576	5.4576	4.6748	4.6748	4.6748	5.8315	5.8315	5.8315
C3	1.5324	2.1172		2.5545	2.5545	1.4021	3.5074	2.9700	1.4049	3.2756	3.8010	2.4357	4.7030	4.3474	2.4389	4.5328	4.9520	2.8231	5.1295	5.1784	2.1617	3.6644	2.6375	2.1620	3.2437	4.1216	3.4204	5.5481	4.9806	3.4244	5.2889	5.9039	3.9155	6.1851	6.2401
C4	1.5324	2.1172	2.5545		2.5545	2.9700	1.4021	3.5074	3.8010	1.4049	3.2756	4.3474	2.4357	4.7030	4.9520	2.4389	4.5328	5.1784	2.8231	5.1295	2.6375	2.1617	3.6644	4.1216	2.1620	3.2437	4.9806	3.4204	5.5481	5.9039	3.4244	5.2889	6.2401	3.9155	6.1851
C5	1.5324	2.1172	2.5545	2.5545		3.5074	2.9700	1.4021	3.2756	3.8010	1.4049	4.7030	4.3474	2.4357	4.5328	4.9520	2.4389	5.1295	5.1784	2.8231	3.6644	2.6375	2.1617	3.2437	4.1216	2.1620	5.5481	4.9806	3.4204	5.2889	5.9039	3.4244	6.1851	6.2401	3.9155
C6	2.5763	3.3570	1.4021	2.9700	3.5074		3.5659	3.5659	2.4096	3.6084	4.8561	1.3995	4.5475	4.9209	2.7904	4.5828	5.9234	2.4260	4.9886	5.9556	1.0915	3.7202	2.8741	3.4019	3.7771	5.2563	2.1590	5.2816	5.3489	3.8831	5.3361	6.9313	3.4172	5.9495	6.9791
C7	2.5763	3.3570	3.5074	1.4021	2.9700	3.5659		3.5659	4.8561	2.4096	3.6084	4.9209	1.3995	4.5475	5.9234	2.7904	4.5828	5.9556	2.4260	4.9886	2.8741	1.0915	3.7202	5.2563	3.4019	3.7771	5.3489	2.1590	5.2816	6.9313	3.8831	5.3361	6.9791	3.4172	5.9495
C8	2.5763	3.3570	2.9700	3.5074	1.4021	3.5659	3.5659		3.6084	4.8561	2.4096	4.5475	4.9209	1.3995	4.5828	5.9234	2.7904	4.9886	5.9556	2.4260	3.7202	2.8741	1.0915	3.7771	5.2563	3.4019	5.2816	5.3489	2.1590	5.3361	6.9313	3.8831	5.9495	6.9791	3.4172
C9	2.5316	2.6171	1.4049	3.8010	3.2756	2.4096	4.8561	3.6084		4.3424	4.3424	2.7841	6.0711	4.8286	1.3959	5.6675	5.3977	2.4216	6.4199	5.6070	3.4028	4.9625	3.3099	1.0936	4.0074	4.6263	3.8768	6.9356	5.4047	2.1581	6.2957	6.2939	3.4130	7.4741	6.6117
C10	2.5316	2.6171	3.2756	1.4049	3.8010	3.6084	2.4096	4.8561	4.3424		4.3424	4.8286	2.7841	6.0711	5.3977	1.3959	5.6675	5.6070	2.4216	6.4199	3.3099	3.4028	4.9625	4.6263	1.0936	4.0074	5.4047	3.8768	6.9356	6.2939	2.1581	6.2957	6.6117	3.4130	7.4741
C11	2.5316	2.6171	3.8010	3.2756	1.4049	4.8561	3.6084	2.4096	4.3424	4.3424		6.0711	4.8286	2.7841	5.6675	5.3977	1.3959	6.4199	5.6070	2.4216	4.9625	3.3099	3.4028	4.0074	4.6263	1.0936	6.9356	5.4047	3.8768	6.2957	6.2939	2.1581	7.4741	6.6117	3.4130
C12	3.8588	4.5072	2.4357	4.3474	4.7030	1.3995	4.9209	4.5475	2.7841	4.8286	6.0711		5.8096	5.8096	2.4133	5.7335	7.0664	1.3965	6.1767	6.9605	2.1578	5.0244	3.6759	3.8777	4.8443	6.5108	1.0927	6.4855	6.0541	3.4065	6.3634	8.0981	2.1644	7.0642	7.9314
C13	3.8588	4.5072	4.7030	2.4357	4.3474	4.5475	1.3995	4.9209	6.0711	2.7841	4.8286	5.8096		5.8096	7.0664	2.4133	5.7335	6.9605	1.3965	6.1767	3.6759	2.1578	5.0244	6.5108	3.8777	4.8443	6.0541	1.0927	6.4855	8.0981	3.4065	6.3634	7.9314	2.1644	7.0642
C14	3.8588	4.5072	4.3474	4.7030	2.4357	4.9209	4.5475	1.3995	4.8286	6.0711	2.7841	5.8096	5.8096		5.7335	7.0664	2.4133	6.1767	6.9605	1.3965	5.0244	3.6759	2.1578	4.8443	6.5108	3.8777	6.4855	6.0541	1.0927	6.3634	8.0981	3.4065	7.0642	7.9314	2.1644
C15	3.8286	3.9846	2.4389	4.9520	4.5328	2.7904	5.9234	4.5828	1.3959	5.3977	5.6675	2.4133	7.0664	5.7335		6.6313	6.6313	1.3989	7.3807	6.6653	3.8818	6.0037	4.0292	2.1570	5.0236	6.0117	3.4066	7.8918	6.1063	1.0927	7.1854	7.5585	2.1660	8.3882	7.6108
C16	3.8286	3.9846	4.5328	2.4389	4.9520	4.5828	2.7904	5.9234	5.6675	1.3959	5.3977	5.7335	2.4133	7.0664	6.6313		6.6313	6.6653	1.3989	7.3807	4.0292	3.8818	6.0037	6.0117	2.1570	5.0236	6.1063	3.4066	7.8918	7.5585	1.0927	7.1854	7.6108	2.1660	8.3882
C17	3.8286	3.9846	4.9520	4.5328	2.4389	5.9234	4.5828	2.7904	5.3977	5.6675	1.3959	7.0664	5.7335	2.4133	6.6313	6.6313		7.3807	6.6653	1.3989	6.0037	4.0292	3.8818	5.0236	6.0117	2.1570	7.8918	6.1063	3.4066	7.1854	7.5585	1.0927	8.3882	7.6108	2.1660
C18	4.3548	4.7631	2.8231	5.1784	5.1295	2.4260	5.9556	4.9886	2.4216	5.6070	6.4199	1.3965	6.9605	6.1767	1.3989	6.6653	7.3807		7.2812	7.2812	3.4103	6.0345	4.1893	3.4100	5.3867	6.8367	2.1619	7.7023	6.4075	2.1646	7.2207	8.3805	1.0924	8.2132	8.2224
C19	4.3548	4.7631	5.1295	2.8231	5.1784	4.9886	2.4260	5.9556	6.4199	2.4216	5.6070	6.1767	1.3965	6.9605	7.3807	1.3989	6.6653	7.2812		7.2812	4.1893	3.4103	6.0345	6.8367	3.4100	5.3867	6.4075	2.1619	7.7023	8.3805	2.1646	7.2207	8.2224	1.0924	8.2132
C20	4.3548	4.7631	5.1784	5.1295	2.8231	5.9556	4.9886	2.4260	5.6070	6.4199	2.4216	6.9605	6.1767	1.3965	6.6653	7.3807	1.3989	7.2812	7.2812		6.0345	4.1893	3.4103	5.3867	6.8367	3.4100	7.7023	6.4075	2.1619	7.2207	8.3805	2.1646	8.2132	8.2224	1.0924
H21	2.7922	3.7097	2.1617	2.6375	3.6644	1.0915	2.8741	3.7202	3.4028	3.3099	4.9625	2.1578	3.6759	5.0244	3.8818	4.0292	6.0037	3.4103	4.1893	6.0345		3.0791	3.0791	4.3087	3.7682	5.3547	2.4765	4.3286	5.4446	4.9744	4.8585	6.9964	4.3124	5.0933	7.0422
H22	2.7922	3.7097	3.6644	2.1617	2.6375	3.7202	1.0915	2.8741	4.9625	3.4028	3.3099	5.0244	2.1578	3.6759	6.0037	3.8818	4.0292	6.0345	3.4103	4.1893	3.0791		3.0791	5.3547	4.3087	3.7682	5.4446	2.4765	4.3286	6.9964	4.9744	4.8585	7.0422	4.3124	5.0933
H23	2.7922	3.7097	2.6375	3.6644	2.1617	2.8741	3.7202	1.0915	3.3099	4.9625	3.4028	3.6759	5.0244	2.1578	4.0292	6.0037	3.8818	4.1893	6.0345	3.4103	3.0791	3.0791		3.7682	5.3547	4.3087	4.3286	5.4446	2.4765	4.8585	6.9964	4.9744	5.0933	7.0422	4.3124
H24	2.7108	2.4151	2.1620	4.1216	3.2437	3.4019	5.2563	3.7771	1.0936	4.6263	4.0074	3.8777	6.5108	4.8443	2.1570	6.0117	5.0236	3.4100	6.8367	5.3867	4.3087	5.3547	3.7682		4.1764	4.1764	4.9704	7.4023	5.5254	2.4787	6.6047	5.8044	4.3127	7.9080	6.3587
H25	2.7108	2.4151	3.2437	2.1620	4.1216	3.7771	3.4019	5.2563	4.0074	1.0936	4.6263	4.8443	3.8777	6.5108	5.0236	2.1570	6.0117	5.3867	3.4100	6.8367	3.7682	4.3087	5.3547	4.1764		4.1764	5.5254	4.9704	7.4023	5.8044	2.4787	6.6047	6.3587	4.3127	7.9080
H26	2.7108	2.4151	4.1216	3.2437	2.1620	5.2563	3.7771	3.4019	4.6263	4.0074	1.0936	6.5108	4.8443	3.8777	6.0117	5.0236	2.1570	6.8367	5.3867	3.4100	5.3547	3.7682	4.3087	4.1764	4.1764		7.4023	5.5254	4.9704	6.6047	5.8044	2.4787	7.9080	6.3587	4.3127
H27	4.7335	5.4576	3.4204	4.9806	5.5481	2.1590	5.3489	5.2816	3.8768	5.4047	6.9356	1.0927	6.0541	6.4855	3.4066	6.1063	7.8918	2.1619	6.4075	7.7023	2.4765	5.4446	4.3286	4.9704	5.5254	7.4023		6.6182	6.6182	4.3138	6.7036	8.9411	2.4959	7.1869	8.6396
H28	4.7335	5.4576	5.5481	3.4204	4.9806	5.2816	2.1590	5.3489	6.9356	3.8768	5.4047	6.4855	1.0927	6.0541	7.8918	3.4066	6.1063	7.7023	2.1619	6.4075	4.3286	2.4765	5.4446	7.4023	4.9704	5.5254	6.6182		6.6182	8.9411	4.3138	6.7036	8.6396	2.4959	7.1869
H29	4.7335	5.4576	4.9806	5.5481	3.4204	5.3489	5.2816	2.1590	5.4047	6.9356	3.8768	6.0541	6.4855	1.0927	6.1063	7.8918	3.4066	6.4075	7.7023	2.1619	5.4446	4.3286	2.4765	5.5254	7.4023	4.9704	6.6182	6.6182		6.7036	8.9411	4.3138	7.1869	8.6396	2.4959
H30	4.6896	4.6748	3.4244	5.9039	5.2889	3.8831	6.9313	5.3361	2.1581	6.2939	6.2957	3.4065	8.0981	6.3634	1.0927	7.5585	7.1854	2.1646	8.3805	7.2207	4.9744	6.9964	4.8585	2.4787	5.8044	6.6047	4.3138	8.9411	6.7036		8.0526	8.0526	2.4983	9.3925	8.1080
H31	4.6896	4.6748	5.2889	3.4244	5.9039	5.3361	3.8831	6.9313	6.2957	2.1581	6.2939	6.3634	3.4065	8.0981	7.1854	1.0927	7.5585	7.2207	2.1646	8.3805	4.8585	4.9744	6.9964	6.6047	2.4787	5.8044	6.7036	4.3138	8.9411	8.0526		8.0526	8.1080	2.4983	9.3925
H32	4.6896	4.6748	5.9039	5.2889	3.4244	6.9313	5.3361	3.8831	6.2939	6.2957	2.1581	8.0981	6.3634	3.4065	7.5585	7.1854	1.0927	8.3805	7.2207	2.1646	6.9964	4.8585	4.9744	5.8044	6.6047	2.4787	8.9411	6.7036	4.3138	8.0526	8.0526		9.3925	8.1080	2.4983
H33	5.4471	5.8315	3.9155	6.2401	6.1851	3.4172	6.9791	5.9495	3.4130	6.6117	7.4741	2.1644	7.9314	7.0642	2.1660	7.6108	8.3882	1.0924	8.2224	8.2132	4.3124	7.0422	5.0933	4.3127	6.3587	7.9080	2.4959	8.6396	7.1869	2.4983	8.1080	9.3925		9.1111	9.1111
H34	5.4471	5.8315	6.1851	3.9155	6.2401	5.9495	3.4172	6.9791	7.4741	3.4130	6.6117	7.0642	2.1644	7.9314	8.3882	2.1660	7.6108	8.2132	1.0924	8.2224	5.0933	4.3124	7.0422	7.9080	4.3127	6.3587	7.1869	2.4959	8.6396	9.3925	2.4983	8.1080	9.1111		9.1111
H35	5.4471	5.8315	6.2401	6.1851	3.9155	6.9791	5.9495	3.4172	6.6117	7.4741	3.4130	7.9314	7.0642	2.1644	7.6108	8.3882	2.1660	8.2224	8.2132	1.0924	7.0422	5.0933	4.3124	6.3587	7.9080	4.3127	8.6396	7.1869	2.4959	8.1080	9.3925	2.4983	9.1111	9.1111

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.723	C1	C3	C9	118.990
C1	C4	C7	122.722	C1	C4	C10	118.990
C1	C5	C8	122.722	C1	C5	C11	118.990
H2	C1	C3	105.760	H2	C1	C4	105.760
H2	C1	C5	105.760	C3	C1	C4	112.913
C3	C1	C5	112.913	C3	C6	C12	120.776
C3	C6	H21	119.685	C3	C9	C15	121.093
C3	C9	H24	119.309	C4	C1	C5	112.913
C4	C7	C13	120.776	C4	C7	H22	119.685
C4	C10	C16	121.093	C4	C10	H25	119.309
C5	C8	C14	120.776	C5	C8	H23	119.685
C5	C11	C17	121.093	C5	C11	H26	119.309
C6	C3	C9	118.280	C6	C12	C18	120.371
C6	C12	H27	119.551	C7	C4	C10	118.280
C7	C13	C19	120.371	C7	C13	H28	119.551
C8	C5	C11	118.280	C8	C14	C20	120.371
C8	C14	H29	119.551	C9	C15	C18	120.099
C9	C15	H30	119.772	C10	C16	C19	120.099
C10	C16	H31	119.772	C11	C17	C20	120.099
C11	C17	H32	119.772	C12	C5	H21	26.335
C12	C18	C15	119.379	C12	C18	H33	120.337
C13	C7	H22	119.536	C13	C19	C16	119.379
C13	C19	H34	120.337	C14	C8	H23	119.536
C14	C20	C17	119.379	C14	C20	H35	120.337
C15	C9	H24	119.597	C15	C18	H33	120.283
C16	C10	H25	119.597	C16	C19	H34	120.283
C17	C11	H26	119.597	C17	C20	H35	120.283
C18	C12	H27	120.077	C18	C15	H30	120.128
C19	C13	H28	120.077	C19	C16	H31	120.128
C20	C14	H29	120.077	C20	C17	H32	120.129

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.078
2	H	-0.032
3	C	-0.023
4	C	-0.023
5	C	-0.023
6	C	0.023
7	C	0.023
8	C	0.023
9	C	0.036
10	C	0.036
11	C	0.036
12	C	0.043
13	C	0.043
14	C	0.043
15	C	0.042
16	C	0.042
17	C	0.042
18	C	0.033
19	C	0.033
20	C	0.033
21	H	-0.034
22	H	-0.034
23	H	-0.034
24	H	-0.042
25	H	-0.042
26	H	-0.042
27	H	-0.031
28	H	-0.031
29	H	-0.031
30	H	-0.030
31	H	-0.030
32	H	-0.030
33	H	-0.032
34	H	-0.032
35	H	-0.032

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	0.054	0.054
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-107.017	0.000	0.000
y	0.000	-107.017	0.000
z	0.000	0.000	-105.733

Traceless
	x	y	z
x	-0.642	0.000	0.000
y	0.000	-0.642	0.000
z	0.000	0.000	1.283

Polar
3z²-r²	2.567
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	31.347	-0.000	0.000
y	-0.000	31.347	0.000
z	0.000	0.000	24.424

<r²> (average value of r²) Å²

<r²>	1414.445
(<r²>)^1/2	37.609

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B3LYPultrafine/cc-pVDZ

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: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)