CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G

	hartrees
Energy at 0K	-733.259800
Energy at 298.15K
HF Energy	-733.259800
Nuclear repulsion energy	1283.696979

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 wB97X-D/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3247	7.25
2	A	3235	3235	27.60
3	A	3225	3225	34.67
4	A	3214	3214	0.32
5	A	3204	3204	5.15
6	A	3054	3054	11.79
7	A	1701	1701	0.01
8	A	1673	1673	3.34
9	A	1571	1571	2.03
10	A	1522	1522	13.76
11	A	1404	1404	2.12
12	A	1359	1359	0.31
13	A	1255	1255	0.33
14	A	1233	1233	0.13
15	A	1223	1223	0.05
16	A	1145	1145	11.40
17	A	1082	1082	0.07
18	A	1056	1056	0.02
19	A	1049	1049	0.04
20	A	1029	1029	0.05
21	A	981	981	1.31
22	A	899	899	0.02
23	A	866	866	5.50
24	A	771	771	26.98
25	A	740	740	38.51
26	A	697	697	6.75
27	A	657	657	0.59
28	A	495	495	3.21
29	A	431	431	0.03
30	A	279	279	0.08
31	A	228	228	0.43
32	A	93	93	0.33
33	A	46	46	0.00
34	E	3246	3246	31.38
34	E	3246	3246	31.27
35	E	3234	3234	29.64
35	E	3234	3234	29.61
36	E	3225	3225	11.67
36	E	3225	3225	11.56
37	E	3214	3214	0.32
37	E	3214	3214	0.32
38	E	3204	3204	6.82
38	E	3204	3204	6.80
39	E	1696	1696	11.88
39	E	1696	1696	11.90
40	E	1677	1677	0.24
40	E	1677	1677	0.24
41	E	1572	1572	28.38
41	E	1572	1572	28.40
42	E	1528	1528	6.40
42	E	1528	1528	6.39
43	E	1416	1416	0.02
43	E	1416	1416	0.02
44	E	1384	1384	1.36
44	E	1384	1384	1.36
45	E	1319	1319	1.72
45	E	1319	1319	1.72
46	E	1255	1255	1.27
46	E	1255	1255	1.27
47	E	1251	1251	0.83
47	E	1251	1251	0.84
48	E	1233	1233	0.01
48	E	1233	1233	0.01
49	E	1140	1140	0.73
49	E	1140	1140	0.73
50	E	1084	1084	8.76
50	E	1084	1084	8.76
51	E	1055	1055	0.06
51	E	1055	1055	0.06
52	E	1050	1050	0.89
52	E	1050	1050	0.89
53	E	1027	1027	0.04
53	E	1027	1027	0.04
54	E	977	977	2.54
54	E	977	977	2.54
55	E	903	903	0.87
55	E	903	903	0.87
56	E	895	895	0.00
56	E	895	895	0.00
57	E	800	800	24.12
57	E	800	800	24.10
58	E	739	739	48.64
58	E	739	739	48.62
59	E	661	661	2.87
59	E	661	661	2.86
60	E	642	642	14.40
60	E	642	642	14.39
61	E	523	523	5.06
61	E	523	523	5.07
62	E	427	427	0.16
62	E	427	427	0.16
63	E	314	314	0.54
63	E	313	313	0.53
64	E	244	244	0.61
64	E	244	244	0.61
65	E	68	68	0.16
65	E	68	68	0.16
66	E	27	27	0.04
66	E	27	27	0.04

Unscaled Zero Point Vibrational Energy (zpe) 65360.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 65360.0 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 wB97X-D/6-31G

A	B	C
0.01301	0.01301	0.00757

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

Geometric Data calculated at wB97X-D/6-31G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.770
H2	0.000	0.000	1.870
C3	0.000	1.467	0.342
C4	1.271	-0.734	0.342
C5	-1.271	-0.734	0.342
C6	0.722	1.926	-0.765
C7	1.307	-1.588	-0.765
C8	-2.029	-0.338	-0.765
C9	-0.779	2.382	1.065
C10	2.452	-0.516	1.065
C11	-1.673	-1.865	1.065
C12	0.665	3.270	-1.141
C13	2.500	-2.211	-1.141
C14	-3.165	-1.060	-1.141
C15	-0.835	3.723	0.693
C16	3.642	-1.138	0.693
C17	-2.807	-2.585	0.693
C18	-0.112	4.173	-0.414
C19	3.669	-1.989	-0.414
C20	-3.558	-2.183	-0.414
H21	1.337	1.233	-1.328
H22	0.399	-1.774	-1.328
H23	-1.736	0.541	-1.328
H24	-1.349	2.033	1.921
H25	2.435	0.152	1.921
H26	-1.086	-2.185	1.921
H27	1.232	3.611	-2.001
H28	2.511	-2.872	-2.001
H29	-3.743	-0.739	-2.001
H30	-1.440	4.418	1.266
H31	4.546	-0.962	1.266
H32	-3.106	-3.456	1.266
H33	-0.151	5.217	-0.705
H34	4.593	-2.478	-0.705
H35	-4.442	-2.739	-0.705

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		1.0994	1.5284	1.5284	1.5284	2.5662	2.5662	2.5662	2.5230	2.5230	2.5230	3.8457	3.8457	3.8457	3.8165	3.8165	3.8165	4.3388	4.3388	4.3388	2.7763	2.7763	2.7763	2.6978	2.6978	2.6978	4.7151	4.7151	4.7151	4.6731	4.6731	4.6731	5.4234	5.4234	5.4234
H2	1.0994		2.1179	2.1179	2.1179	3.3420	3.3420	3.3420	2.6318	2.6318	2.6318	4.4945	4.4945	4.4945	3.9930	3.9930	3.9930	4.7580	4.7580	4.7580	3.6782	3.6782	3.6782	2.4405	2.4405	2.4405	5.4346	5.4346	5.4346	4.6857	4.6857	4.6857	5.8194	5.8194	5.8194
C3	1.5284	2.1179		2.5415	2.5415	1.3986	3.5027	2.9327	1.4016	3.2356	3.7984	2.4275	4.6881	4.3127	2.4310	4.4919	4.9418	2.8113	5.0977	5.1531	2.1521	3.6683	2.5807	2.1525	3.1863	4.1244	3.4061	5.5341	4.9361	3.4107	5.2364	5.8941	3.8959	6.1447	6.2069
C4	1.5284	2.1179	2.5415		2.5415	2.9327	1.3986	3.5027	3.7984	1.4016	3.2356	4.3127	2.4275	4.6881	4.9418	2.4310	4.4919	5.1531	2.8113	5.0977	2.5807	2.1521	3.6683	4.1244	2.1525	3.1863	4.9361	3.4061	5.5341	5.8941	3.4107	5.2364	6.2069	3.8959	6.1447
C5	1.5284	2.1179	2.5415	2.5415		3.5027	2.9327	1.3986	3.2356	3.7984	1.4016	4.6881	4.3127	2.4275	4.4919	4.9418	2.4310	5.0977	5.1531	2.8113	3.6683	2.5807	2.1521	3.1863	4.1244	2.1525	5.5341	4.9361	3.4061	5.2364	5.8941	3.4107	6.1447	6.2069	3.8959
C6	2.5662	3.3420	1.3986	2.9327	3.5027		3.5625	3.5625	2.4094	3.5081	4.8431	1.3972	4.5186	4.9151	2.7889	4.4771	5.9096	2.4215	4.9136	5.9430	1.0847	3.7568	2.8766	3.3930	3.6464	5.2326	2.1510	5.2680	5.3441	3.8737	5.2047	6.9095	3.4050	5.8640	6.9595
C7	2.5662	3.3420	3.5027	1.3986	2.9327	3.5625		3.5625	4.8431	2.4094	3.5081	4.9151	1.3972	4.5186	5.9096	2.7889	4.4771	5.9430	2.4215	4.9136	2.8766	1.0847	3.7568	5.2326	3.3930	3.6464	5.3441	2.1510	5.2680	6.9095	3.8737	5.2047	6.9595	3.4050	5.8640
C8	2.5662	3.3420	2.9327	3.5027	1.3986	3.5625	3.5625		3.5081	4.8431	2.4094	4.5186	4.9151	1.3972	4.4771	5.9096	2.7889	4.9136	5.9430	2.4215	3.7568	2.8766	1.0847	3.6464	5.2326	3.3930	5.2680	5.3441	2.1510	5.2047	6.9095	3.8737	5.8640	6.9595	3.4050
C9	2.5230	2.6318	1.4016	3.7984	3.2356	2.4094	4.8431	3.5081		4.3401	4.3401	2.7819	6.0585	4.7329	1.3933	5.6632	5.3775	2.4167	6.4094	5.5450	3.3942	4.9380	3.1666	1.0864	4.0042	4.6563	3.8668	6.9154	5.2840	2.1504	6.2906	6.2878	3.4006	7.4568	6.5405
C10	2.5230	2.6318	3.2356	1.4016	3.7984	3.5081	2.4094	4.8431	4.3401		4.3401	4.7329	2.7819	6.0585	5.3775	1.3933	5.6632	5.5450	2.4167	6.4094	3.1666	3.3942	4.9380	4.6563	1.0864	4.0042	5.2840	3.8668	6.9154	6.2878	2.1504	6.2906	6.5405	3.4006	7.4568
C11	2.5230	2.6318	3.7984	3.2356	1.4016	4.8431	3.5081	2.4094	4.3401	4.3401		6.0585	4.7329	2.7819	5.6632	5.3775	1.3933	6.4094	5.5450	2.4167	4.9380	3.1666	3.3942	4.0042	4.6563	1.0864	6.9154	5.2840	3.8668	6.2906	6.2878	2.1504	7.4568	6.5405	3.4006
C12	3.8457	4.4945	2.4275	4.3127	4.6881	1.3972	4.9151	4.5186	2.7819	4.7329	6.0585		5.7802	5.7802	2.4122	5.6272	7.0497	1.3946	6.1010	6.9350	2.1537	5.0550	3.6394	3.8683	4.7155	6.4963	1.0849	6.4712	6.0196	3.3973	6.2265	8.0782	2.1551	6.9759	7.8985
C13	3.8457	4.4945	4.6881	2.4275	4.3127	4.5186	1.3972	4.9151	6.0585	2.7819	4.7329	5.7802		5.7802	7.0497	2.4122	5.6272	6.9350	1.3946	6.1010	3.6394	2.1537	5.0550	6.4963	3.8683	4.7155	6.0196	1.0849	6.4712	8.0782	3.3973	6.2265	7.8985	2.1551	6.9759
C14	3.8457	4.4945	4.3127	4.6881	2.4275	4.9151	4.5186	1.3972	4.7329	6.0585	2.7819	5.7802	5.7802		5.6272	7.0497	2.4122	6.1010	6.9350	1.3946	5.0550	3.6394	2.1537	4.7155	6.4963	3.8683	6.4712	6.0196	1.0849	6.2265	8.0782	3.3973	6.9759	7.8985	2.1551
C15	3.8165	3.9930	2.4310	4.9418	4.4919	2.7889	5.9096	4.4771	1.3933	5.3775	5.6632	2.4122	7.0497	5.6272		6.6091	6.6091	1.3970	7.3588	6.5972	3.8735	5.9858	3.8755	2.1516	4.9956	6.0397	3.3976	7.8710	5.9683	1.0848	7.1578	7.5517	2.1571	8.3590	7.5320
C16	3.8165	3.9930	4.4919	2.4310	4.9418	4.4771	2.7889	5.9096	5.6632	1.3933	5.3775	5.6272	2.4122	7.0497	6.6091		6.6091	6.5972	1.3970	7.3588	3.8755	3.8736	5.9858	6.0397	2.1516	4.9956	5.9683	3.3976	7.8710	7.5517	1.0848	7.1578	7.5320	2.1571	8.3590
C17	3.8165	3.9930	4.9418	4.4919	2.4310	5.9096	4.4771	2.7889	5.3775	5.6632	1.3933	7.0497	5.6272	2.4122	6.6091	6.6091		7.3588	6.5972	1.3970	5.9858	3.8755	3.8735	4.9956	6.0397	2.1516	7.8710	5.9683	3.3976	7.1578	7.5517	1.0848	8.3590	7.5320	2.1571
C18	4.3388	4.7580	2.8113	5.1531	5.0977	2.4215	5.9430	4.9136	2.4167	5.5450	6.4094	1.3946	6.9350	6.1010	1.3970	6.5972	7.3588		7.2296	7.2296	3.4022	6.0382	4.0813	3.4006	5.3015	6.8426	2.1537	7.6825	6.3103	2.1561	7.1329	8.3657	1.0846	8.1514	8.1616
C19	4.3388	4.7580	5.0977	2.8113	5.1531	4.9136	2.4215	5.9430	6.4094	2.4167	5.5450	6.1010	1.3946	6.9350	7.3588	1.3970	6.5972	7.2296		7.2296	4.0813	3.4022	6.0382	6.8426	3.4006	5.3015	6.3103	2.1537	7.6825	8.3657	2.1561	7.1329	8.1616	1.0846	8.1514
C20	4.3388	4.7580	5.1531	5.0977	2.8113	5.9430	4.9136	2.4215	5.5450	6.4094	2.4167	6.9350	6.1010	1.3946	6.5972	7.3588	1.3970	7.2296	7.2296		6.0382	4.0813	3.4022	5.3015	6.8426	3.4006	7.6825	6.3103	2.1537	7.1329	8.3657	2.1561	8.1514	8.1616	1.0846
H21	2.7763	3.6782	2.1521	2.5807	3.6683	1.0847	2.8766	3.7568	3.3942	3.1666	4.9380	2.1537	3.6394	5.0550	3.8735	3.8755	5.9858	3.4022	4.0813	6.0382		3.1499	3.1499	4.2908	3.5957	5.3015	2.4735	4.3221	5.4903	4.9583	4.6735	6.9608	4.2982	4.9758	7.0403
H22	2.7763	3.6782	3.6683	2.1521	2.5807	3.7568	1.0847	2.8766	4.9380	3.3942	3.1666	5.0550	2.1537	3.6394	5.9858	3.8736	3.8755	6.0382	3.4022	4.0813	3.1499		3.1499	5.3015	4.2908	3.5957	5.4903	2.4735	4.3221	6.9608	4.9583	4.6735	7.0403	4.2982	4.9758
H23	2.7763	3.6782	2.5807	3.6683	2.1521	2.8766	3.7568	1.0847	3.1666	4.9380	3.3942	3.6394	5.0550	2.1537	3.8755	5.9858	3.8735	4.0813	6.0382	3.4022	3.1499	3.1499		3.5957	5.3015	4.2908	4.3221	5.4903	2.4735	4.6735	6.9608	4.9583	4.9758	7.0403	4.2982
H24	2.6978	2.4405	2.1525	4.1244	3.1863	3.3930	5.2326	3.6464	1.0864	4.6563	4.0042	3.8683	6.4963	4.7155	2.1516	6.0397	4.9956	3.4006	6.8426	5.3015	4.2908	5.3015	3.5957		4.2261	4.2261	4.9532	7.3717	5.3659	2.4749	6.6446	5.8004	4.2975	7.9092	6.2639
H25	2.6978	2.4405	3.1863	2.1525	4.1244	3.6464	3.3930	5.2326	4.0042	1.0864	4.6563	4.7155	3.8683	6.4963	4.9956	2.1516	6.0397	5.3015	3.4006	6.8426	3.5957	4.2908	5.3015	4.2261		4.2261	5.3659	4.9532	7.3717	5.8004	2.4749	6.6446	6.2639	4.2975	7.9092
H26	2.6978	2.4405	4.1244	3.1863	2.1525	5.2326	3.6464	3.3930	4.6563	4.0042	1.0864	6.4963	4.7155	3.8683	6.0397	4.9956	2.1516	6.8426	5.3015	3.4006	5.3015	3.5957	4.2908	4.2261	4.2261		7.3717	5.3659	4.9532	6.6446	5.8004	2.4749	7.9092	6.2639	4.2975
H27	4.7151	5.4346	3.4061	4.9361	5.5341	2.1510	5.3441	5.2680	3.8668	5.2840	6.9154	1.0849	6.0196	6.4712	3.3976	5.9683	7.8710	2.1537	6.3103	7.6825	2.4735	5.4903	4.3221	4.9532	5.3659	7.3717		6.6075	6.6075	4.2971	6.5241	8.9122	2.4844	7.0743	8.6136
H28	4.7151	5.4346	5.5341	3.4061	4.9361	5.2680	2.1510	5.3441	6.9154	3.8668	5.2840	6.4712	1.0849	6.0196	7.8710	3.3976	5.9683	7.6825	2.1537	6.3103	4.3221	2.4735	5.4903	7.3717	4.9532	5.3659	6.6075		6.6075	8.9122	4.2971	6.5241	8.6136	2.4844	7.0743
H29	4.7151	5.4346	4.9361	5.5341	3.4061	5.3441	5.2680	2.1510	5.2840	6.9154	3.8668	6.0196	6.4712	1.0849	5.9683	7.8710	3.3976	6.3103	7.6825	2.1537	5.4903	4.3221	2.4735	5.3659	7.3717	4.9532	6.6075	6.6075		6.5241	8.9122	4.2971	7.0743	8.6136	2.4844
H30	4.6731	4.6857	3.4107	5.8941	5.2364	3.8737	6.9095	5.2047	2.1504	6.2878	6.2906	3.3973	8.0782	6.2265	1.0848	7.5517	7.1578	2.1561	8.3657	7.1329	4.9583	6.9608	4.6735	2.4749	5.8004	6.6446	4.2971	8.9122	6.5241		8.0482	8.0482	2.4870	9.3721	8.0076
H31	4.6731	4.6857	5.2364	3.4107	5.8941	5.2047	3.8737	6.9095	6.2906	2.1504	6.2878	6.2265	3.3973	8.0782	7.1578	1.0848	7.5517	7.1329	2.1561	8.3657	4.6735	4.9583	6.9608	6.6446	2.4749	5.8004	6.5241	4.2971	8.9122	8.0482		8.0482	8.0076	2.4870	9.3721
H32	4.6731	4.6857	5.8941	5.2364	3.4107	6.9095	5.2047	3.8737	6.2878	6.2906	2.1504	8.0782	6.2265	3.3973	7.5517	7.1578	1.0848	8.3657	7.1329	2.1561	6.9608	4.6735	4.9583	5.8004	6.6446	2.4749	8.9122	6.5241	4.2971	8.0482	8.0482		9.3721	8.0076	2.4870
H33	5.4234	5.8194	3.8959	6.2069	6.1447	3.4050	6.9595	5.8640	3.4006	6.5405	7.4568	2.1551	7.8985	6.9759	2.1571	7.5320	8.3590	1.0846	8.1616	8.1514	4.2982	7.0403	4.9758	4.2975	6.2639	7.9092	2.4844	8.6136	7.0743	2.4870	8.0076	9.3721		9.0395	9.0395
H34	5.4234	5.8194	6.1447	3.8959	6.2069	5.8640	3.4050	6.9595	7.4568	3.4006	6.5405	6.9759	2.1551	7.8985	8.3590	2.1571	7.5320	8.1514	1.0846	8.1616	4.9758	4.2982	7.0403	7.9092	4.2975	6.2639	7.0743	2.4844	8.6136	9.3721	2.4870	8.0076	9.0395		9.0395
H35	5.4234	5.8194	6.2069	6.1447	3.8959	6.9595	5.8640	3.4050	6.5405	7.4568	3.4006	7.8985	6.9759	2.1551	7.5320	8.3590	2.1571	8.1616	8.1514	1.0846	7.0403	4.9758	4.2982	6.2639	7.9092	4.2975	8.6136	7.0743	2.4844	8.0076	9.3721	2.4870	9.0395	9.0395

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.437	C1	C3	C9	118.815
C1	C4	C7	122.437	C1	C4	C10	118.815
C1	C5	C8	122.437	C1	C5	C11	118.815
H2	C1	C3	106.253	H2	C1	C4	106.253
H2	C1	C5	106.253	C3	C1	C4	112.489
C3	C1	C5	112.489	C3	C6	C12	120.518
C3	C6	H21	119.600	C3	C9	C15	120.869
C3	C9	H24	119.254	C4	C1	C5	112.489
C4	C7	C13	120.518	C4	C7	H22	119.600
C4	C10	C16	120.869	C4	C10	H25	119.254
C5	C8	C14	120.518	C5	C8	H23	119.600
C5	C11	C17	120.869	C5	C11	H26	119.254
C6	C3	C9	118.728	C6	C12	C18	120.312
C6	C12	H27	119.608	C7	C4	C10	118.728
C7	C13	C19	120.312	C7	C13	H28	119.608
C8	C5	C11	118.728	C8	C14	C20	120.312
C8	C14	H29	119.608	C9	C15	C18	120.014
C9	C15	H30	119.880	C10	C16	C19	120.014
C10	C16	H31	119.880	C11	C17	C20	120.014
C11	C17	H32	119.880	C12	C5	H21	26.443
C12	C18	C15	119.558	C12	C18	H33	120.228
C13	C7	H22	119.879	C13	C19	C16	119.558
C13	C19	H34	120.228	C14	C8	H23	119.879
C14	C20	C17	119.558	C14	C20	H35	120.228
C15	C9	H24	119.876	C15	C18	H33	120.213
C16	C10	H25	119.876	C16	C19	H34	120.213
C17	C11	H26	119.876	C17	C20	H35	120.213
C18	C12	H27	120.080	C18	C15	H30	120.106
C19	C13	H28	120.080	C19	C16	H31	120.106
C20	C14	H29	120.080	C20	C17	H32	120.106

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.360
2	H	0.170
3	C	0.080
4	C	0.080
5	C	0.080
6	C	-0.177
7	C	-0.177
8	C	-0.177
9	C	-0.171
10	C	-0.171
11	C	-0.171
12	C	-0.173
13	C	-0.173
14	C	-0.173
15	C	-0.170
16	C	-0.170
17	C	-0.170
18	C	-0.161
19	C	-0.161
20	C	-0.161
21	H	0.177
22	H	0.177
23	H	0.177
24	H	0.166
25	H	0.166
26	H	0.166
27	H	0.165
28	H	0.165
29	H	0.165
30	H	0.165
31	H	0.165
32	H	0.165
33	H	0.164
34	H	0.164
35	H	0.164

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	0.033	0.033
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-104.526	0.000	0.000
y	0.000	-104.526	0.000
z	0.000	0.000	-104.466

Traceless
	x	y	z
x	-0.030	0.000	0.000
y	0.000	-0.030	0.000
z	0.000	0.000	0.060

Polar
3z²-r²	0.119
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	28.593	0.006	0.001
y	0.006	28.590	-0.004
z	0.001	-0.004	21.794

<r²> (average value of r²) Å²

<r²>	1397.210
(<r²>)^1/2	37.379

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: wB97X-D/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: wB97X-D/6-31G

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)