CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-729.470246
Energy at 298.15K
HF Energy	-729.470246
Nuclear repulsion energy	1289.596989

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3100	3.03
2	A	3238	3091	8.81
3	A	3228	3081	22.28
4	A	3218	3072	0.00
5	A	3209	3064	2.47
6	A	3068	2929	5.45
7	A	1659	1584	0.03
8	A	1635	1561	3.73
9	A	1555	1484	9.06
10	A	1509	1441	16.63
11	A	1391	1328	3.55
12	A	1337	1276	0.06
13	A	1246	1190	0.55
14	A	1235	1178	0.04
15	A	1212	1157	0.03
16	A	1126	1075	10.52
17	A	1072	1024	0.21
18	A	1049	1001	0.02
19	A	1045	998	0.09
20	A	1024	978	0.00
21	A	970	926	1.32
22	A	889	849	0.01
23	A	851	813	5.62
24	A	771	736	19.55
25	A	743	709	54.39
26	A	688	657	10.44
27	A	656	626	1.03
28	A	486	464	4.19
29	A	429	410	0.08
30	A	275	263	0.11
31	A	221	211	0.69
32	A	80	77	0.39
33	A	43	41	0.01
34	E	3247	3099	18.47
34	E	3247	3099	18.46
35	E	3238	3091	11.11
35	E	3238	3091	11.12
36	E	3228	3081	7.14
36	E	3228	3081	7.14
37	E	3218	3071	0.58
37	E	3218	3071	0.58
38	E	3209	3064	3.56
38	E	3209	3064	3.56
39	E	1654	1579	10.15
39	E	1654	1579	10.15
40	E	1640	1566	0.44
40	E	1640	1566	0.44
41	E	1555	1484	28.79
41	E	1555	1484	31.21
42	E	1516	1447	7.06
42	E	1516	1447	7.06
43	E	1408	1344	0.25
43	E	1408	1344	0.25
44	E	1359	1297	0.92
44	E	1359	1297	0.91
45	E	1294	1235	1.60
45	E	1294	1235	1.60
46	E	1247	1190	2.27
46	E	1247	1190	2.27
47	E	1236	1179	0.09
47	E	1236	1179	0.09
48	E	1232	1177	0.83
48	E	1232	1177	0.83
49	E	1123	1072	0.77
49	E	1123	1072	0.77
50	E	1072	1023	11.23
50	E	1072	1023	11.23
51	E	1049	1001	0.02
51	E	1049	1001	0.02
52	E	1048	1000	0.11
52	E	1048	1000	0.11
53	E	1022	975	0.05
53	E	1022	975	0.05
54	E	968	924	2.57
54	E	968	924	2.57
55	E	892	851	0.98
55	E	892	851	0.98
56	E	885	844	0.00
56	E	885	844	0.00
57	E	796	760	19.37
57	E	796	760	19.36
58	E	741	708	59.91
58	E	741	708	59.90
59	E	661	631	3.59
59	E	661	631	3.59
60	E	641	612	15.24
60	E	641	612	15.24
61	E	517	493	6.29
61	E	517	493	6.30
62	E	424	405	0.23
62	E	424	405	0.23
63	E	305	291	0.70
63	E	305	291	0.70
64	E	234	223	0.69
64	E	234	223	0.69
65	E	61	58	0.20
65	E	61	58	0.20
66	E	23	22	0.05
66	E	23	22	0.05

Unscaled Zero Point Vibrational Energy (zpe) 64941.1 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 61992.7 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 mPW1PW91/3-21G

A	B	C
0.01318	0.01318	0.00767

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.823
H2	0.000	0.000	1.922
C3	0.000	1.456	0.368
C4	1.261	-0.728	0.368
C5	-1.261	-0.728	0.368
C6	0.741	1.889	-0.732
C7	1.266	-1.586	-0.732
C8	-2.007	-0.303	-0.732
C9	-0.793	2.380	1.057
C10	2.458	-0.504	1.057
C11	-1.665	-1.877	1.057
C12	0.688	3.223	-1.138
C13	2.448	-2.207	-1.138
C14	-3.135	-1.016	-1.138
C15	-0.842	3.712	0.658
C16	3.636	-1.127	0.658
C17	-2.794	-2.585	0.658
C18	-0.101	4.138	-0.445
C19	3.634	-1.982	-0.445
C20	-3.533	-2.156	-0.445
H21	1.367	1.180	-1.259
H22	0.338	-1.773	-1.259
H23	-1.705	0.594	-1.259
H24	-1.378	2.048	1.908
H25	2.463	0.169	1.908
H26	-1.085	-2.217	1.908
H27	1.269	3.547	-1.993
H28	2.437	-2.873	-1.993
H29	-3.706	-0.674	-1.993
H30	-1.456	4.418	1.205
H31	4.554	-0.948	1.205
H32	-3.098	-3.470	1.205
H33	-0.136	5.175	-0.757
H34	4.549	-2.470	-0.757
H35	-4.413	-2.705	-0.757

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		1.0990	1.5258	1.5258	1.5258	2.5569	2.5569	2.5569	2.5199	2.5199	2.5199	3.8350	3.8350	3.8350	3.8099	3.8099	3.8099	4.3286	4.3286	4.3286	2.7555	2.7555	2.7555	2.6967	2.6967	2.6967	4.7033	4.7033	4.7033	4.6671	4.6671	4.6671	5.4119	5.4119	5.4119
H2	1.0990		2.1295	2.1295	2.1295	3.3412	3.3412	3.3412	2.6537	2.6537	2.6537	4.4972	4.4972	4.4972	4.0108	4.0108	4.0108	4.7677	4.7677	4.7677	3.6574	3.6574	3.6574	2.4686	2.4686	2.4686	5.4331	5.4331	5.4331	4.7064	4.7064	4.7064	5.8283	5.8283	5.8283
C3	1.5258	2.1295		2.5227	2.5227	1.3956	3.4746	2.8870	1.3989	3.2185	3.7892	2.4215	4.6565	4.2676	2.4249	4.4693	4.9218	2.8035	5.0681	5.1180	2.1429	3.6323	2.5098	2.1495	3.1771	4.1287	3.3996	5.5007	4.8840	3.4041	5.2170	5.8791	3.8869	6.1136	6.1693
C4	1.5258	2.1295	2.5227		2.5227	2.8870	1.3956	3.4746	3.7892	1.3989	3.2185	4.2676	2.4215	4.6565	4.9218	2.4249	4.4693	5.1180	2.8035	5.0681	2.5098	2.1429	3.6323	4.1287	2.1495	3.1771	4.8840	3.3996	5.5007	5.8791	3.4041	5.2170	6.1693	3.8869	6.1136
C5	1.5258	2.1295	2.5227	2.5227		3.4746	2.8870	1.3956	3.2185	3.7892	1.3989	4.6565	4.2676	2.4215	4.4693	4.9218	2.4249	5.0681	5.1180	2.8035	3.6323	2.5098	2.1429	3.1771	4.1287	2.1495	5.5007	4.8840	3.3996	5.2170	5.8791	3.4041	6.1136	6.1693	3.8869
C6	2.5569	3.3412	1.3956	2.8870	3.4746		3.5153	3.5153	2.4075	3.4465	4.8142	1.3951	4.4566	4.8613	2.7856	4.4055	5.8693	2.4178	4.8411	5.8921	1.0830	3.7222	2.8175	3.3893	3.5912	5.2127	2.1485	5.2100	5.2859	3.8692	5.1322	6.8709	3.4001	5.7885	6.9048
C7	2.5569	3.3412	3.4746	1.3956	2.8870	3.5153		3.5153	4.8142	2.4075	3.4465	4.8613	1.3951	4.4566	5.8693	2.7856	4.4055	5.8921	2.4178	4.8411	2.8175	1.0830	3.7222	5.2127	3.3893	3.5912	5.2859	2.1485	5.2100	6.8709	3.8692	5.1322	6.9048	3.4001	5.7885
C8	2.5569	3.3412	2.8870	3.4746	1.3956	3.5153	3.5153		3.4465	4.8142	2.4075	4.4566	4.8613	1.3951	4.4055	5.8693	2.7856	4.8411	5.8921	2.4178	3.7222	2.8175	1.0830	3.5912	5.2127	3.3893	5.2100	5.2859	2.1485	5.1322	6.8709	3.8692	5.7885	6.9048	3.4001
C9	2.5199	2.6537	1.3989	3.7892	3.2185	2.4075	4.8142	3.4465		4.3457	4.3457	2.7788	6.0305	4.6737	1.3911	5.6631	5.3687	2.4130	6.3935	5.5087	3.3868	4.8885	3.0643	1.0848	4.0264	4.6851	3.8624	6.8799	5.2083	2.1475	6.2995	6.2898	3.3955	7.4398	6.5007
C10	2.5199	2.6537	3.2185	1.3989	3.7892	3.4465	2.4075	4.8142	4.3457		4.3457	4.6737	2.7788	6.0305	5.3687	1.3911	5.6631	5.5087	2.4130	6.3935	3.0643	3.3868	4.8885	4.6851	1.0848	4.0264	5.2083	3.8624	6.8799	6.2898	2.1475	6.2995	6.5007	3.3955	7.4398
C11	2.5199	2.6537	3.7892	3.2185	1.3989	4.8142	3.4465	2.4075	4.3457	4.3457		6.0305	4.6737	2.7788	5.6631	5.3687	1.3911	6.3935	5.5087	2.4130	4.8885	3.0643	3.3868	4.0264	4.6851	1.0848	6.8799	5.2083	3.8624	6.2995	6.2898	2.1475	7.4398	6.5007	3.3955
C12	3.8350	4.4972	2.4215	4.2676	4.6565	1.3951	4.8613	4.4566	2.7788	4.6737	6.0305		5.7086	5.7086	2.4091	5.5530	7.0060	1.3924	6.0208	6.8727	2.1569	5.0102	3.5573	3.8636	4.6644	6.4825	1.0836	6.3994	5.9355	3.3927	6.1507	8.0384	2.1519	6.8896	7.8301
C13	3.8350	4.4972	4.6565	2.4215	4.2676	4.4566	1.3951	4.8613	6.0305	2.7788	4.6737	5.7086		5.7086	7.0060	2.4091	5.5530	6.8727	1.3924	6.0208	3.5573	2.1569	5.0102	6.4825	3.8636	4.6644	5.9355	1.0836	6.3994	8.0384	3.3927	6.1507	7.8301	2.1519	6.8896
C14	3.8350	4.4972	4.2676	4.6565	2.4215	4.8613	4.4566	1.3951	4.6737	6.0305	2.7788	5.7086	5.7086		5.5530	7.0060	2.4091	6.0208	6.8727	1.3924	5.0102	3.5573	2.1569	4.6644	6.4825	3.8636	6.3994	5.9355	1.0836	6.1507	8.0384	3.3927	6.8896	7.8301	2.1519
C15	3.8099	4.0108	2.4249	4.9218	4.4693	2.7856	5.8693	4.4055	1.3911	5.3687	5.6631	2.4091	7.0060	5.5530		6.5927	6.5927	1.3949	7.3257	6.5490	3.8685	5.9291	3.7604	2.1492	5.0038	6.0647	3.3930	7.8190	5.8709	1.0836	7.1505	7.5475	2.1537	8.3235	7.4785
C16	3.8099	4.0108	4.4693	2.4249	4.9218	4.4055	2.7856	5.8693	5.6631	1.3911	5.3687	5.5530	2.4091	7.0060	6.5927		6.5927	6.5490	1.3949	7.3257	3.7604	3.8685	5.9291	6.0647	2.1492	5.0038	5.8709	3.3930	7.8190	7.5475	1.0836	7.1505	7.4785	2.1537	8.3235
C17	3.8099	4.0108	4.9218	4.4693	2.4249	5.8693	4.4055	2.7856	5.3687	5.6631	1.3911	7.0060	5.5530	2.4091	6.5927	6.5927		7.3257	6.5490	1.3949	5.9291	3.7604	3.8685	5.0038	6.0647	2.1492	7.8190	5.8709	3.3930	7.1505	7.5475	1.0836	8.3235	7.4785	2.1537
C18	4.3286	4.7677	2.8035	5.1180	5.0681	2.4178	5.8921	4.8411	2.4130	5.5087	6.3935	1.3924	6.8727	6.0208	1.3949	6.5490	7.3257		7.1689	7.1689	3.4010	5.9829	3.9745	3.3960	5.2779	6.8478	2.1504	7.6147	6.2091	2.1530	7.0884	8.3413	1.0833	8.0857	8.0942
C19	4.3286	4.7677	5.0681	2.8035	5.1180	4.8411	2.4178	5.8921	6.3935	2.4130	5.5087	6.0208	1.3924	6.8727	7.3257	1.3949	6.5490	7.1689		7.1689	3.9745	3.4010	5.9829	6.8478	3.3960	5.2779	6.2091	2.1504	7.6147	8.3413	2.1530	7.0884	8.0942	1.0833	8.0857
C20	4.3286	4.7677	5.1180	5.0681	2.8035	5.8921	4.8411	2.4178	5.5087	6.3935	2.4130	6.8727	6.0208	1.3924	6.5490	7.3257	1.3949	7.1689	7.1689		5.9829	3.9745	3.4010	5.2779	6.8478	3.3960	7.6147	6.2091	2.1504	7.0884	8.3413	2.1530	8.0857	8.0942	1.0833
H21	2.7555	3.6574	2.1429	2.5098	3.6323	1.0830	2.8175	3.7222	3.3868	3.0643	4.8885	2.1569	3.5573	5.0102	3.8685	3.7604	5.9291	3.4010	3.9745	5.9829		3.1266	3.1266	4.2800	3.5006	5.2517	2.4805	4.2550	5.4506	4.9520	4.5556	6.9004	4.2976	4.8682	6.9820
H22	2.7555	3.6574	3.6323	2.1429	2.5098	3.7222	1.0830	2.8175	4.8885	3.3868	3.0643	5.0102	2.1569	3.5573	5.9291	3.8685	3.7604	5.9829	3.4010	3.9745	3.1266		3.1266	5.2517	4.2800	3.5006	5.4506	2.4805	4.2550	6.9004	4.9520	4.5556	6.9820	4.2976	4.8682
H23	2.7555	3.6574	2.5098	3.6323	2.1429	2.8175	3.7222	1.0830	3.0643	4.8885	3.3868	3.5573	5.0102	2.1569	3.7604	5.9291	3.8685	3.9745	5.9829	3.4010	3.1266	3.1266		3.5006	5.2517	4.2800	4.2550	5.4506	2.4805	4.5556	6.9004	4.9520	4.8682	6.9820	4.2976
H24	2.6967	2.4686	2.1495	4.1287	3.1771	3.3893	5.2127	3.5912	1.0848	4.6851	4.0264	3.8636	6.4825	4.6644	2.1492	6.0647	5.0038	3.3960	6.8478	5.2779	4.2800	5.2517	3.5006		4.2757	4.2757	4.9472	7.3478	5.2966	2.4729	6.6826	5.8226	4.2917	7.9148	6.2375
H25	2.6967	2.4686	3.1771	2.1495	4.1287	3.5912	3.3893	5.2127	4.0264	1.0848	4.6851	4.6644	3.8636	6.4825	5.0038	2.1492	6.0647	5.2779	3.3960	6.8478	3.5006	4.2800	5.2517	4.2757		4.2757	5.2966	4.9472	7.3478	5.8226	2.4729	6.6826	6.2375	4.2917	7.9148
H26	2.6967	2.4686	4.1287	3.1771	2.1495	5.2127	3.5912	3.3893	4.6851	4.0264	1.0848	6.4825	4.6644	3.8636	6.0647	5.0038	2.1492	6.8478	5.2779	3.3960	5.2517	3.5006	4.2800	4.2757	4.2757		7.3478	5.2966	4.9472	6.6826	5.8226	2.4729	7.9148	6.2375	4.2917
H27	4.7033	5.4331	3.3996	4.8840	5.5007	2.1485	5.2859	5.2100	3.8624	5.2083	6.8799	1.0836	5.9355	6.3994	3.3930	5.8709	7.8190	2.1504	6.2091	7.6147	2.4805	5.4506	4.2550	4.9472	5.2966	7.3478		6.5248	6.5248	4.2910	6.4199	8.8618	2.4804	6.9633	8.5385
H28	4.7033	5.4331	5.5007	3.3996	4.8840	5.2100	2.1485	5.2859	6.8799	3.8624	5.2083	6.3994	1.0836	5.9355	7.8190	3.3930	5.8709	7.6147	2.1504	6.2091	4.2550	2.4805	5.4506	7.3478	4.9472	5.2966	6.5248		6.5248	8.8618	4.2910	6.4199	8.5385	2.4804	6.9632
H29	4.7033	5.4331	4.8840	5.5007	3.3996	5.2859	5.2100	2.1485	5.2083	6.8799	3.8624	5.9355	6.3994	1.0836	5.8709	7.8190	3.3930	6.2091	7.6147	2.1504	5.4506	4.2550	2.4805	5.2966	7.3478	4.9472	6.5248	6.5248		6.4199	8.8618	4.2910	6.9633	8.5385	2.4804
H30	4.6671	4.7064	3.4041	5.8791	5.2170	3.8692	6.8709	5.1322	2.1475	6.2898	6.2995	3.3927	8.0384	6.1507	1.0836	7.5475	7.1505	2.1530	8.3413	7.0884	4.9520	6.9004	4.5556	2.4729	5.8226	6.6826	4.2910	8.8618	6.4199		8.0565	8.0565	2.4826	9.3460	7.9573
H31	4.6671	4.7064	5.2170	3.4041	5.8791	5.1322	3.8692	6.8709	6.2995	2.1475	6.2898	6.1507	3.3927	8.0384	7.1505	1.0836	7.5475	7.0884	2.1530	8.3413	4.5556	4.9520	6.9004	6.6826	2.4729	5.8226	6.4199	4.2910	8.8618	8.0565		8.0565	7.9573	2.4826	9.3460
H32	4.6671	4.7064	5.8791	5.2170	3.4041	6.8709	5.1322	3.8692	6.2898	6.2995	2.1475	8.0384	6.1507	3.3927	7.5475	7.1505	1.0836	8.3413	7.0884	2.1530	6.9004	4.5556	4.9520	5.8226	6.6826	2.4729	8.8618	6.4199	4.2910	8.0565	8.0565		9.3460	7.9573	2.4826
H33	5.4119	5.8283	3.8869	6.1693	6.1136	3.4001	6.9048	5.7885	3.3955	6.5007	7.4398	2.1519	7.8301	6.8896	2.1537	7.4785	8.3235	1.0833	8.0942	8.0857	4.2976	6.9820	4.8682	4.2917	6.2375	7.9148	2.4804	8.5385	6.9633	2.4826	7.9573	9.3460		8.9657	8.9657
H34	5.4119	5.8283	6.1136	3.8869	6.1693	5.7885	3.4001	6.9048	7.4398	3.3955	6.5007	6.8896	2.1519	7.8301	8.3235	2.1537	7.4785	8.0857	1.0833	8.0942	4.8682	4.2976	6.9820	7.9148	4.2917	6.2375	6.9633	2.4804	8.5385	9.3460	2.4826	7.9573	8.9657		8.9657
H35	5.4119	5.8283	6.1693	6.1136	3.8869	6.9048	5.7885	3.4001	6.5007	7.4398	3.3955	7.8301	6.8896	2.1519	7.4785	8.3235	2.1537	8.0942	8.0857	1.0833	6.9820	4.8682	4.2976	6.2375	7.9148	4.2917	8.5385	6.9632	2.4804	7.9573	9.3460	2.4826	8.9657	8.9657

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.079	C1	C3	C9	118.931
C1	C4	C7	122.079	C1	C4	C10	118.931
C1	C5	C8	122.079	C1	C5	C11	118.931
H2	C1	C3	107.331	H2	C1	C4	107.331
H2	C1	C5	107.331	C3	C1	C4	111.524
C3	C1	C5	111.524	C3	C6	C12	120.377
C3	C6	H21	119.132	C3	C9	C15	120.716
C3	C9	H24	119.325	C4	C1	C5	111.524
C4	C7	C13	120.377	C4	C7	H22	119.132
C4	C10	C16	120.716	C4	C10	H25	119.325
C5	C8	C14	120.377	C5	C8	H23	119.132
C5	C11	C17	120.716	C5	C11	H26	119.325
C6	C3	C9	118.972	C6	C12	C18	120.307
C6	C12	H27	119.637	C7	C4	C10	118.972
C7	C13	C19	120.307	C7	C13	H28	119.637
C8	C5	C11	118.972	C8	C14	C20	120.307
C8	C14	H29	119.637	C9	C15	C18	120.020
C9	C15	H30	119.894	C10	C16	C19	120.020
C10	C16	H31	119.894	C11	C17	C20	120.020
C11	C17	H32	119.894	C12	C5	H21	26.686
C12	C18	C15	119.607	C12	C18	H33	120.220
C13	C7	H22	120.487	C13	C19	C16	119.607
C13	C19	H34	120.220	C14	C8	H23	120.487
C14	C20	C17	119.607	C14	C20	H35	120.220
C15	C9	H24	119.958	C15	C18	H33	120.172
C16	C10	H25	119.958	C16	C19	H34	120.172
C17	C11	H26	119.958	C17	C20	H35	120.172
C18	C12	H27	120.055	C18	C15	H30	120.086
C19	C13	H28	120.055	C19	C16	H31	120.086
C20	C14	H29	120.055	C20	C17	H32	120.086

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.447
2	H	0.246
3	C	0.032
4	C	0.032
5	C	0.032
6	C	-0.225
7	C	-0.225
8	C	-0.225
9	C	-0.202
10	C	-0.202
11	C	-0.202
12	C	-0.222
13	C	-0.222
14	C	-0.222
15	C	-0.222
16	C	-0.222
17	C	-0.222
18	C	-0.223
19	C	-0.223
20	C	-0.223
21	H	0.245
22	H	0.245
23	H	0.245
24	H	0.221
25	H	0.221
26	H	0.221
27	H	0.222
28	H	0.222
29	H	0.222
30	H	0.221
31	H	0.221
32	H	0.221
33	H	0.221
34	H	0.221
35	H	0.221

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	-0.001	0.001
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-104.675	0.000	0.000
y	0.000	-104.675	0.000
z	0.000	0.000	-105.033

Traceless
	x	y	z
x	0.179	0.000	0.000
y	0.000	0.179	0.000
z	0.000	0.000	-0.358

Polar
3z²-r²	-0.717
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	27.631	-0.000	0.000
y	-0.000	27.631	0.000
z	0.000	0.000	20.410

<r²> (average value of r²) Å²

<r²>	1379.978
(<r²>)^1/2	37.148

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: mPW1PW91/3-21G

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: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)