CCCBDB calculation results Page

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

Energy calculated at wB97X-D/SDD

	hartrees
Energy at 0K	-733.315178
Energy at 298.15K
HF Energy	-733.315178
Nuclear repulsion energy	1279.552789

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3262	3262	5.91
2	A	3246	3246	53.79
3	A	3235	3235	19.12
4	A	3224	3224	0.24
5	A	3214	3214	6.93
6	A	3079	3079	14.80
7	A	1695	1695	0.03
8	A	1667	1667	2.90
9	A	1549	1549	1.47
10	A	1498	1498	14.67
11	A	1388	1388	1.10
12	A	1359	1359	0.94
13	A	1241	1241	0.64
14	A	1220	1220	0.06
15	A	1214	1214	0.10
16	A	1130	1130	19.79
17	A	1067	1067	0.55
18	A	1059	1059	0.04
19	A	1042	1042	0.15
20	A	1030	1030	0.00
21	A	989	989	1.77
22	A	906	906	0.11
23	A	868	868	9.07
24	A	767	767	53.25
25	A	740	740	44.49
26	A	687	687	7.56
27	A	644	644	0.44
28	A	488	488	5.07
29	A	425	425	0.06
30	A	275	275	0.11
31	A	226	226	0.55
32	A	91	91	0.43
33	A	50	50	0.00
34	E	3261	3261	42.56
34	E	3261	3261	42.53
35	E	3245	3245	32.50
35	E	3245	3245	32.50
36	E	3235	3235	13.97
36	E	3235	3235	13.98
37	E	3224	3224	0.05
37	E	3224	3224	0.05
38	E	3214	3214	8.55
38	E	3214	3214	8.53
39	E	1691	1691	15.99
39	E	1691	1691	16.02
40	E	1672	1672	0.14
40	E	1672	1672	0.14
41	E	1551	1551	32.27
41	E	1551	1551	32.27
42	E	1506	1506	7.59
42	E	1506	1506	7.57
43	E	1400	1400	0.03
43	E	1400	1400	0.03
44	E	1386	1386	1.09
44	E	1386	1386	1.09
45	E	1322	1322	1.52
45	E	1322	1322	1.52
46	E	1253	1253	0.59
46	E	1253	1253	0.60
47	E	1240	1240	2.17
47	E	1240	1240	2.17
48	E	1220	1220	0.01
48	E	1220	1220	0.02
49	E	1126	1126	2.16
49	E	1126	1126	2.17
50	E	1069	1069	14.26
50	E	1069	1069	14.26
51	E	1058	1058	0.04
51	E	1058	1058	0.04
52	E	1039	1039	0.19
52	E	1039	1039	0.18
53	E	1032	1032	0.41
53	E	1032	1032	0.41
54	E	981	981	2.62
54	E	981	981	2.62
55	E	902	902	0.31
55	E	902	902	0.31
56	E	895	895	1.73
56	E	895	895	1.72
57	E	801	801	41.51
57	E	801	801	41.49
58	E	738	738	57.68
58	E	738	738	57.70
59	E	647	647	3.84
59	E	647	647	3.82
60	E	632	632	14.03
60	E	632	632	14.00
61	E	517	517	6.47
61	E	517	517	6.49
62	E	422	422	0.19
62	E	422	422	0.19
63	E	310	310	0.58
63	E	310	310	0.58
64	E	239	239	0.60
64	E	239	239	0.60
65	E	68	68	0.25
65	E	68	68	0.25
66	E	29	29	0.04
66	E	29	29	0.04

Unscaled Zero Point Vibrational Energy (zpe) 65210.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 65210.7 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 wB97X-D/SDD

A	B	C
0.01295	0.01295	0.00751

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

Geometric Data calculated at wB97X-D/SDD

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.778
H2	0.000	0.000	1.877
C3	0.000	1.469	0.348
C4	1.272	-0.735	0.348
C5	-1.272	-0.735	0.348
C6	0.736	1.935	-0.754
C7	1.308	-1.605	-0.754
C8	-2.044	-0.330	-0.754
C9	-0.802	2.381	1.059
C10	2.463	-0.496	1.059
C11	-1.661	-1.885	1.059
C12	0.672	3.285	-1.136
C13	2.509	-2.224	-1.136
C14	-3.180	-1.061	-1.136
C15	-0.869	3.728	0.683
C16	3.663	-1.112	0.683
C17	-2.794	-2.616	0.683
C18	-0.130	4.186	-0.421
C19	3.690	-1.980	-0.421
C20	-3.560	-2.205	-0.421
H21	1.367	1.248	-1.309
H22	0.397	-1.808	-1.309
H23	-1.764	0.560	-1.309
H24	-1.384	2.028	1.907
H25	2.449	0.184	1.907
H26	-1.065	-2.213	1.907
H27	1.248	3.629	-1.988
H28	2.519	-2.895	-1.988
H29	-3.767	-0.734	-1.988
H30	-1.491	4.417	1.244
H31	4.571	-0.917	1.244
H32	-3.080	-3.500	1.244
H33	-0.176	5.229	-0.715
H34	4.617	-2.462	-0.715
H35	-4.440	-2.767	-0.715

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		1.0987	1.5312	1.5312	1.5312	2.5756	2.5756	2.5756	2.5283	2.5283	2.5283	3.8608	3.8608	3.8608	3.8290	3.8290	3.8290	4.3561	4.3561	4.3561	2.7896	2.7896	2.7896	2.7024	2.7024	2.7024	4.7314	4.7314	4.7314	4.6854	4.6854	4.6854	5.4411	5.4411	5.4411
H2	1.0987		2.1209	2.1209	2.1209	3.3477	3.3477	3.3477	2.6424	2.6424	2.6424	4.5077	4.5077	4.5077	4.0098	4.0098	4.0098	4.7768	4.7768	4.7768	3.6844	3.6844	3.6844	2.4556	2.4556	2.4556	5.4474	5.4474	5.4474	4.7050	4.7050	4.7050	5.8391	5.8391	5.8391
C3	1.5312	2.1209		2.5450	2.5450	1.4042	3.5179	2.9374	1.4075	3.2304	3.8104	2.4389	4.7049	4.3265	2.4430	4.4934	4.9610	2.8260	5.1095	5.1738	2.1589	3.6933	2.5853	2.1585	3.1745	4.1379	3.4178	5.5549	4.9502	3.4231	5.2340	5.9147	3.9112	6.1562	6.2287
C4	1.5312	2.1209	2.5450		2.5450	2.9374	1.4042	3.5178	3.8104	1.4075	3.2304	4.3265	2.4389	4.7049	4.9610	2.4430	4.4934	5.1738	2.8260	5.1095	2.5853	2.1589	3.6933	4.1379	2.1585	3.1745	4.9502	3.4178	5.5549	5.9147	3.4231	5.2340	6.2287	3.9112	6.1562
C5	1.5312	2.1209	2.5450	2.5450		3.5179	2.9374	1.4042	3.2304	3.8104	1.4075	4.7049	4.3265	2.4389	4.4934	4.9610	2.4430	5.1095	5.1738	2.8260	3.6933	2.5853	2.1589	3.1745	4.1379	2.1585	5.5549	4.9502	3.4178	5.2340	5.9147	3.4231	6.1562	6.2287	3.9112
C6	2.5756	3.3477	1.4042	2.9374	3.5179		3.5861	3.5861	2.4190	3.4898	4.8609	1.4042	4.5374	4.9459	2.8022	4.4624	5.9365	2.4343	4.9161	5.9759	1.0854	3.7990	2.9072	3.4032	3.6161	5.2465	2.1582	5.2953	5.3786	3.8874	5.1803	6.9350	3.4183	5.8647	6.9937
C7	2.5756	3.3477	3.5179	1.4042	2.9374	3.5861		3.5861	4.8609	2.4190	3.4898	4.9459	1.4042	4.5374	5.9365	2.8022	4.4624	5.9759	2.4343	4.9161	2.9072	1.0854	3.7990	5.2465	3.4032	3.6161	5.3786	2.1582	5.2953	6.9350	3.8874	5.1803	6.9937	3.4183	5.8647
C8	2.5756	3.3477	2.9374	3.5178	1.4042	3.5861	3.5861		3.4898	4.8609	2.4190	4.5374	4.9459	1.4042	4.4624	5.9365	2.8022	4.9161	5.9759	2.4343	3.7990	2.9072	1.0854	3.6161	5.2465	3.4032	5.2953	5.3786	2.1582	5.1803	6.9350	3.8874	5.8647	6.9937	3.4183
C9	2.5283	2.6424	1.4075	3.8104	3.2304	2.4190	4.8609	3.4898		4.3520	4.3520	2.7942	6.0819	4.7245	1.4001	5.6815	5.3928	2.4288	6.4338	5.5525	3.4052	4.9591	3.1384	1.0870	4.0140	4.6787	3.8795	6.9400	5.2709	2.1575	6.3077	6.3094	3.4134	7.4812	6.5491
C10	2.5283	2.6424	3.2304	1.4075	3.8104	3.4898	2.4190	4.8609	4.3520		4.3520	4.7245	2.7942	6.0819	5.3928	1.4001	5.6815	5.5525	2.4288	6.4338	3.1384	3.4052	4.9591	4.6787	1.0870	4.0140	5.2709	3.8795	6.9400	6.3094	2.1575	6.3077	6.5491	3.4134	7.4812
C11	2.5283	2.6424	3.8104	3.2304	1.4075	4.8609	3.4898	2.4190	4.3520	4.3520		6.0819	4.7245	2.7942	5.6815	5.3928	1.4001	6.4338	5.5525	2.4288	4.9591	3.1384	3.4052	4.0140	4.6787	1.0870	6.9400	5.2709	3.8795	6.3077	6.3094	2.1575	7.4812	6.5491	3.4134
C12	3.8608	4.5077	2.4389	4.3265	4.7049	1.4042	4.9459	4.5374	2.7942	4.7245	6.0819		5.8071	5.8071	2.4241	5.6201	7.0811	1.4020	6.1110	6.9685	2.1590	5.1028	3.6591	3.8812	4.6935	6.5189	1.0853	6.5066	6.0481	3.4095	6.2072	8.1100	2.1626	6.9832	7.9333
C13	3.8608	4.5077	4.7049	2.4389	4.3265	4.5374	1.4042	4.9459	6.0819	2.7942	4.7245	5.8071		5.8071	7.0811	2.4241	5.6201	6.9685	1.4020	6.1110	3.6591	2.1590	5.1028	6.5189	3.8812	4.6935	6.0481	1.0853	6.5066	8.1100	3.4095	6.2072	7.9333	2.1626	6.9832
C14	3.8608	4.5077	4.3265	4.7049	2.4389	4.9459	4.5374	1.4042	4.7245	6.0819	2.7942	5.8071	5.8071		5.6201	7.0811	2.4241	6.1110	6.9685	1.4020	5.1028	3.6591	2.1590	4.6935	6.5189	3.8812	6.5066	6.0481	1.0853	6.2072	8.1100	3.4095	6.9832	7.9333	2.1626
C15	3.8290	4.0098	2.4430	4.9610	4.4934	2.8022	5.9365	4.4624	1.4001	5.3928	5.6815	2.4241	7.0811	5.6201		6.6300	6.6300	1.4047	7.3881	6.6080	3.8876	6.0177	3.8479	2.1572	5.0059	6.0687	3.4096	7.9047	5.9537	1.0852	7.1753	7.5795	2.1649	8.3879	7.5433
C16	3.8290	4.0098	4.4934	2.4430	4.9610	4.4624	2.8022	5.9365	5.6815	1.4001	5.3928	5.6201	2.4241	7.0811	6.6300		6.6300	6.6080	1.4047	7.3881	3.8479	3.8876	6.0177	6.0687	2.1572	5.0059	5.9537	3.4096	7.9047	7.5795	1.0852	7.1753	7.5433	2.1649	8.3879
C17	3.8290	4.0098	4.9610	4.4934	2.4430	5.9365	4.4624	2.8022	5.3928	5.6815	1.4001	7.0811	5.6201	2.4241	6.6300	6.6300		7.3881	6.6080	1.4047	6.0177	3.8479	3.8876	5.0059	6.0687	2.1572	7.9047	5.9537	3.4096	7.1753	7.5795	1.0852	8.3879	7.5433	2.1649
C18	4.3561	4.7768	2.8260	5.1738	5.1095	2.4343	5.9759	4.9161	2.4288	5.5525	6.4338	1.4020	6.9685	6.1110	1.4047	6.6080	7.3881		7.2535	7.2535	3.4145	6.0818	4.0753	3.4126	5.2988	6.8726	2.1601	7.7214	6.3160	2.1629	7.1354	8.3991	1.0851	8.1736	8.1862
C19	4.3561	4.7768	5.1095	2.8260	5.1738	4.9161	2.4343	5.9759	6.4338	2.4288	5.5525	6.1110	1.4020	6.9685	7.3881	1.4047	6.6080	7.2535		7.2535	4.0753	3.4145	6.0818	6.8726	3.4126	5.2988	6.3160	2.1601	7.7214	8.3991	2.1629	7.1354	8.1862	1.0851	8.1736
C20	4.3561	4.7768	5.1738	5.1095	2.8260	5.9759	4.9161	2.4343	5.5525	6.4338	2.4288	6.9685	6.1110	1.4020	6.6080	7.3881	1.4047	7.2535	7.2535		6.0818	4.0753	3.4145	5.2988	6.8726	3.4126	7.7214	6.3160	2.1601	7.1354	8.3991	2.1629	8.1736	8.1862	1.0851
H21	2.7896	3.6844	2.1589	2.5853	3.6933	1.0854	2.9072	3.7990	3.4052	3.1384	4.9591	2.1590	3.6591	5.1028	3.8876	3.8479	6.0177	3.4145	4.0753	6.0818		3.2059	3.2059	4.3030	3.5555	5.3131	2.4794	4.3542	5.5452	4.9728	4.6340	6.9882	4.3108	4.9677	7.0852
H22	2.7896	3.6844	3.6933	2.1589	2.5853	3.7990	1.0854	2.9072	4.9591	3.4052	3.1384	5.1028	2.1590	3.6591	6.0177	3.8876	3.8479	6.0818	3.4145	4.0753	3.2059		3.2059	5.3131	4.3030	3.5555	5.5452	2.4794	4.3542	6.9882	4.9728	4.6340	7.0852	4.3108	4.9677
H23	2.7896	3.6844	2.5853	3.6933	2.1589	2.9072	3.7990	1.0854	3.1384	4.9591	3.4052	3.6591	5.1028	2.1590	3.8479	6.0177	3.8876	4.0753	6.0818	3.4145	3.2059	3.2059		3.5555	5.3131	4.3030	4.3542	5.5452	2.4794	4.6340	6.9882	4.9728	4.9677	7.0852	4.3108
H24	2.7024	2.4556	2.1585	4.1379	3.1745	3.4032	5.2465	3.6161	1.0870	4.6787	4.0140	3.8812	6.5189	4.6935	2.1572	6.0687	5.0059	3.4126	6.8726	5.2988	4.3030	5.3131	3.5555		4.2530	4.2530	4.9665	7.3928	5.3371	2.4816	6.6767	5.8203	4.3104	7.9401	6.2622
H25	2.7024	2.4556	3.1745	2.1585	4.1379	3.6161	3.4032	5.2465	4.0140	1.0870	4.6787	4.6935	3.8812	6.5189	5.0059	2.1572	6.0687	5.2988	3.4126	6.8726	3.5555	4.3030	5.3131	4.2530		4.2530	5.3371	4.9665	7.3928	5.8203	2.4816	6.6767	6.2622	4.3104	7.9401
H26	2.7024	2.4556	4.1379	3.1745	2.1585	5.2465	3.6161	3.4032	4.6787	4.0140	1.0870	6.5189	4.6935	3.8812	6.0687	5.0059	2.1572	6.8726	5.2988	3.4126	5.3131	3.5555	4.3030	4.2530	4.2530		7.3928	5.3371	4.9665	6.6767	5.8203	2.4816	7.9401	6.2622	4.3104
H27	4.7314	5.4474	3.4178	4.9502	5.5549	2.1582	5.3786	5.2953	3.8795	5.2709	6.9400	1.0853	6.0481	6.5066	3.4096	5.9537	7.9047	2.1601	6.3160	7.7214	2.4794	5.5452	4.3542	4.9665	5.3371	7.3928		6.6477	6.6477	4.3097	6.4937	8.9448	2.4919	7.0763	8.6544
H28	4.7314	5.4474	5.5549	3.4178	4.9502	5.2953	2.1582	5.3786	6.9400	3.8795	5.2709	6.5066	1.0853	6.0481	7.9047	3.4096	5.9537	7.7214	2.1601	6.3160	4.3542	2.4794	5.5452	7.3928	4.9665	5.3371	6.6477		6.6477	8.9448	4.3097	6.4937	8.6544	2.4919	7.0763
H29	4.7314	5.4474	4.9502	5.5549	3.4178	5.3786	5.2953	2.1582	5.2709	6.9400	3.8795	6.0481	6.5066	1.0853	5.9537	7.9047	3.4096	6.3160	7.7214	2.1601	5.5452	4.3542	2.4794	5.3371	7.3928	4.9665	6.6477	6.6477		6.4937	8.9448	4.3097	7.0763	8.6544	2.4919
H30	4.6854	4.7050	3.4231	5.9147	5.2340	3.8874	6.9350	5.1803	2.1575	6.3094	6.3077	3.4095	8.1100	6.2072	1.0852	7.5795	7.1753	2.1629	8.3991	7.1354	4.9728	6.9882	4.6340	2.4816	5.8203	6.6767	4.3097	8.9448	6.4937		8.0752	8.0752	2.4952	9.4057	8.0099
H31	4.6854	4.7050	5.2340	3.4231	5.9147	5.1803	3.8874	6.9350	6.3077	2.1575	6.3094	6.2072	3.4095	8.1100	7.1753	1.0852	7.5795	7.1354	2.1629	8.3991	4.6340	4.9728	6.9882	6.6767	2.4816	5.8203	6.4937	4.3097	8.9448	8.0752		8.0752	8.0099	2.4952	9.4057
H32	4.6854	4.7050	5.9147	5.2340	3.4231	6.9350	5.1803	3.8874	6.3094	6.3077	2.1575	8.1100	6.2072	3.4095	7.5795	7.1753	1.0852	8.3991	7.1354	2.1629	6.9882	4.6340	4.9728	5.8203	6.6767	2.4816	8.9448	6.4937	4.3097	8.0752	8.0752		9.4057	8.0099	2.4952
H33	5.4411	5.8391	3.9112	6.2287	6.1562	3.4183	6.9937	5.8647	3.4134	6.5491	7.4812	2.1626	7.9333	6.9832	2.1649	7.5433	8.3879	1.0851	8.1862	8.1736	4.3108	7.0852	4.9677	4.3104	6.2622	7.9401	2.4919	8.6544	7.0763	2.4952	8.0099	9.4057		9.0624	9.0624
H34	5.4411	5.8391	6.1562	3.9112	6.2287	5.8647	3.4183	6.9937	7.4812	3.4134	6.5491	6.9832	2.1626	7.9333	8.3879	2.1649	7.5433	8.1736	1.0851	8.1862	4.9677	4.3108	7.0852	7.9401	4.3104	6.2622	7.0763	2.4919	8.6544	9.4057	2.4952	8.0099	9.0624		9.0624
H35	5.4411	5.8391	6.2287	6.1562	3.9112	6.9937	5.8647	3.4183	6.5491	7.4812	3.4134	7.9333	6.9832	2.1626	7.5433	8.3879	2.1649	8.1862	8.1736	1.0851	7.0852	4.9677	4.3108	6.2622	7.9401	4.3104	8.6544	7.0763	2.4919	8.0099	9.4057	2.4952	9.0624	9.0624

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.613	C1	C3	C9	118.648
C1	C4	C7	122.613	C1	C4	C10	118.648
C1	C5	C8	122.613	C1	C5	C11	118.648
H2	C1	C3	106.337	H2	C1	C4	106.337
H2	C1	C5	106.337	C3	C1	C4	112.416
C3	C1	C5	112.416	C3	C6	C12	120.553
C3	C6	H21	119.718	C3	C9	C15	120.948
C3	C9	H24	119.274	C4	C1	C5	112.416
C4	C7	C13	120.553	C4	C7	H22	119.718
C4	C10	C16	120.948	C4	C10	H25	119.274
C5	C8	C14	120.553	C5	C8	H23	119.718
C5	C11	C17	120.948	C5	C11	H26	119.274
C6	C3	C9	118.709	C6	C12	C18	120.331
C6	C12	H27	119.655	C7	C4	C10	118.709
C7	C13	C19	120.331	C7	C13	H28	119.655
C8	C5	C11	118.709	C8	C14	C20	120.331
C8	C14	H29	119.655	C9	C15	C18	119.989
C9	C15	H30	119.945	C10	C16	C19	119.989
C10	C16	H31	119.945	C11	C17	C20	119.989
C11	C17	H32	119.945	C12	C5	H21	26.450
C12	C18	C15	119.470	C12	C18	H33	120.271
C13	C7	H22	119.726	C13	C19	C16	119.470
C13	C19	H34	120.271	C14	C8	H23	119.726
C14	C20	C17	119.470	C14	C20	H35	120.271
C15	C9	H24	119.776	C15	C18	H33	120.259
C16	C10	H25	119.776	C16	C19	H34	120.259
C17	C11	H26	119.776	C17	C20	H35	120.259
C18	C12	H27	120.014	C18	C15	H30	120.067
C19	C13	H28	120.014	C19	C16	H31	120.067
C20	C14	H29	120.014	C20	C17	H32	120.067

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.425
2	H	0.218
3	C	0.395
4	C	0.395
5	C	0.395
6	C	-0.372
7	C	-0.372
8	C	-0.372
9	C	-0.393
10	C	-0.393
11	C	-0.393
12	C	-0.241
13	C	-0.241
14	C	-0.241
15	C	-0.236
16	C	-0.236
17	C	-0.236
18	C	-0.242
19	C	-0.242
20	C	-0.242
21	H	0.257
22	H	0.257
23	H	0.257
24	H	0.234
25	H	0.234
26	H	0.234
27	H	0.221
28	H	0.221
29	H	0.221
30	H	0.221
31	H	0.221
32	H	0.221
33	H	0.224
34	H	0.224
35	H	0.224

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	0.003	0.003
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-104.721	0.000	0.000
y	0.000	-104.721	0.000
z	0.000	0.000	-104.982

Traceless
	x	y	z
x	0.131	0.000	0.000
y	0.000	0.131	0.000
z	0.000	0.000	-0.261

Polar
3z²-r²	-0.522
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	29.538	0.007	0.002
y	0.007	29.536	-0.005
z	0.002	-0.005	22.456

<r²> (average value of r²) Å²

<r²>	1405.412
(<r²>)^1/2	37.489

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: wB97X-D/SDD

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/SDD

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)