CCCBDB calculation results Page

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

Energy calculated at B2PLYP/3-21G

	hartrees
Energy at 0K	-728.556432
Energy at 298.15K
HF Energy	-727.990974
Nuclear repulsion energy	1284.009083

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 B2PLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3236	3236	5.86
2	A	3227	3227	5.86
3	A	3215	3215	32.69
4	A	3205	3205	0.00
5	A	3194	3194	4.82
6	A	3058	3058	7.37
7	A	1630	1630	0.08
8	A	1608	1608	4.33
9	A	1549	1549	2.76
10	A	1505	1505	14.33
11	A	1397	1397	4.40
12	A	1309	1309	0.03
13	A	1249	1249	0.40
14	A	1237	1237	0.10
15	A	1199	1199	0.06
16	A	1119	1119	7.83
17	A	1065	1065	0.13
18	A	1033	1033	0.07
19	A	1008	1008	0.01
20	A	995	995	0.00
21	A	947	947	0.88
22	A	877	877	0.00
23	A	842	842	2.96
24	A	760	760	26.56
25	A	731	731	31.56
26	A	688	688	6.01
27	A	657	657	0.84
28	A	486	486	3.30
29	A	427	427	0.05
30	A	274	274	0.11
31	A	218	218	0.56
32	A	83	83	0.29
33	A	45	45	0.01
34	E	3235	3235	14.91
34	E	3235	3235	14.93
35	E	3227	3227	21.17
35	E	3227	3227	21.16
36	E	3215	3215	7.87
36	E	3215	3215	7.85
37	E	3205	3205	0.31
37	E	3205	3205	0.30
38	E	3194	3194	4.40
38	E	3194	3194	4.40
39	E	1625	1625	9.80
39	E	1625	1625	9.80
40	E	1612	1612	0.49
40	E	1612	1612	0.49
41	E	1549	1549	28.17
41	E	1549	1549	28.68
42	E	1512	1512	5.48
42	E	1512	1512	5.49
43	E	1414	1414	0.20
43	E	1414	1414	0.20
44	E	1342	1342	1.28
44	E	1342	1342	1.29
45	E	1281	1281	1.72
45	E	1281	1281	1.72
46	E	1248	1248	2.31
46	E	1248	1248	2.31
47	E	1238	1238	0.07
47	E	1238	1238	0.07
48	E	1219	1219	0.08
48	E	1219	1219	0.08
49	E	1113	1113	0.39
49	E	1113	1113	0.38
50	E	1065	1065	8.88
50	E	1065	1065	8.95
51	E	1038	1038	0.12
51	E	1038	1038	0.11
52	E	1007	1007	0.06
52	E	1007	1007	0.05
53	E	992	992	0.03
53	E	992	992	0.03
54	E	945	945	2.47
54	E	945	945	2.47
55	E	878	878	0.91
55	E	878	878	0.92
56	E	873	873	0.05
56	E	873	873	0.05
57	E	781	781	24.26
57	E	781	781	24.31
58	E	730	730	49.01
58	E	730	730	48.91
59	E	662	662	2.87
59	E	662	662	2.89
60	E	639	639	15.66
60	E	639	639	15.63
61	E	514	514	5.41
61	E	514	514	5.41
62	E	423	423	0.17
62	E	423	423	0.17
63	E	302	302	0.60
63	E	302	302	0.60
64	E	236	236	0.71
64	E	236	236	0.71
65	E	61	61	0.16
65	E	61	61	0.16
66	E	29	29	0.05
66	E	28	28	0.05

Unscaled Zero Point Vibrational Energy (zpe) 64437.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 64437.3 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 B2PLYP/3-21G

A	B	C
0.01302	0.01302	0.00764

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

Geometric Data calculated at B2PLYP/3-21G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.832
H2	0.000	0.000	1.930
C3	0.000	1.464	0.375
C4	1.268	-0.732	0.375
C5	-1.268	-0.732	0.375
C6	0.697	1.889	-0.764
C7	1.287	-1.548	-0.764
C8	-1.984	-0.341	-0.764
C9	-0.757	2.402	1.096
C10	2.459	-0.546	1.096
C11	-1.702	-1.856	1.096
C12	0.635	3.225	-1.177
C13	2.476	-2.162	-1.177
C14	-3.110	-1.063	-1.177
C15	-0.815	3.737	0.689
C16	3.644	-1.163	0.689
C17	-2.829	-2.574	0.689
C18	-0.119	4.153	-0.452
C19	3.656	-1.973	-0.452
C20	-3.537	-2.180	-0.452
H21	1.295	1.174	-1.315
H22	0.369	-1.709	-1.315
H23	-1.664	0.535	-1.315
H24	-1.305	2.081	1.975
H25	2.454	0.090	1.975
H26	-1.149	-2.170	1.975
H27	1.179	3.540	-2.059
H28	2.476	-2.791	-2.059
H29	-3.655	-0.748	-2.059
H30	-1.399	4.450	1.259
H31	4.553	-1.014	1.259
H32	-3.155	-3.436	1.259
H33	-0.162	5.188	-0.769
H34	4.574	-2.454	-0.769
H35	-4.412	-2.734	-0.769

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		1.0982	1.5337	1.5337	1.5337	2.5694	2.5694	2.5694	2.5324	2.5324	2.5324	3.8525	3.8525	3.8525	3.8277	3.8277	3.8277	4.3489	4.3489	4.3489	2.7689	2.7689	2.7689	2.7086	2.7086	2.7086	4.7202	4.7202	4.7202	4.6842	4.6842	4.6842	5.4319	5.4319	5.4319
H2	1.0982		2.1359	2.1359	2.1359	3.3637	3.3637	3.3637	2.6533	2.6533	2.6533	4.5233	4.5233	4.5233	4.0214	4.0214	4.0214	4.7896	4.7896	4.7896	3.6863	3.6863	3.6863	2.4561	2.4561	2.4561	5.4623	5.4623	5.4623	4.7127	4.7127	4.7127	5.8506	5.8506	5.8506
C3	1.5337	2.1359		2.5358	2.5358	1.4016	3.4680	2.9142	1.4043	3.2565	3.8003	2.4318	4.6571	4.2976	2.4352	4.5032	4.9408	2.8160	5.0862	5.1452	2.1491	3.6139	2.5478	2.1544	3.2359	4.1338	3.4096	5.4921	4.9174	3.4138	5.2586	5.8946	3.8991	6.1302	6.1967
C4	1.5337	2.1359	2.5358		2.5358	2.9142	1.4016	3.4680	3.8003	1.4043	3.2565	4.2976	2.4318	4.6571	4.9408	2.4352	4.5032	5.1452	2.8160	5.0862	2.5477	2.1491	3.6139	4.1338	2.1544	3.2359	4.9174	3.4096	5.4921	5.8946	3.4138	5.2586	6.1967	3.8991	6.1302
C5	1.5337	2.1359	2.5358	2.5358		3.4680	2.9142	1.4016	3.2565	3.8003	1.4043	4.6571	4.2976	2.4318	4.5032	4.9408	2.4352	5.0862	5.1452	2.8160	3.6139	2.5478	2.1491	3.2359	4.1338	2.1544	5.4921	4.9174	3.4096	5.2586	5.8946	3.4138	6.1302	6.1967	3.8991
C6	2.5694	3.3637	1.4016	2.9142	3.4680		3.4867	3.4867	2.4160	3.5344	4.8209	1.4002	4.4434	4.8350	2.7958	4.4846	5.8706	2.4272	4.8755	5.8801	1.0825	3.6540	2.7771	3.3981	3.7187	5.2332	2.1530	5.1712	5.2507	3.8791	5.2336	6.8763	3.4092	5.8213	6.8898
C7	2.5694	3.3637	3.4680	1.4016	2.9142	3.4867		3.4867	4.8209	2.4160	3.5344	4.8350	1.4002	4.4434	5.8706	2.7958	4.4846	5.8801	2.4272	4.8755	2.7771	1.0825	3.6540	5.2332	3.3981	3.7187	5.2507	2.1530	5.1712	6.8763	3.8791	5.2336	6.8898	3.4092	5.8213
C8	2.5694	3.3637	2.9142	3.4680	1.4016	3.4867	3.4867		3.5344	4.8209	2.4160	4.4434	4.8350	1.4002	4.4846	5.8706	2.7958	4.8755	5.8801	2.4272	3.6540	2.7771	1.0825	3.7187	5.2332	3.3981	5.1712	5.2507	2.1530	5.2336	6.8763	3.8791	5.8213	6.8898	3.4092
C9	2.5324	2.6533	1.4043	3.8003	3.2565	2.4160	4.8209	3.5344		4.3624	4.3624	2.7890	6.0373	4.7659	1.3967	5.6781	5.4063	2.4225	6.4044	5.5788	3.3957	4.8970	3.1820	1.0848	4.0534	4.6727	3.8724	6.8829	5.3182	2.1523	6.3158	6.3139	3.4047	7.4480	6.5744
C10	2.5324	2.6533	3.2565	1.4043	3.8003	3.5344	2.4160	4.8209	4.3624		4.3624	4.7659	2.7890	6.0373	5.4063	1.3967	5.6781	5.5788	2.4225	6.4044	3.1820	3.3957	4.8970	4.6727	1.0848	4.0534	5.3182	3.8724	6.8829	6.3139	2.1523	6.3158	6.5744	3.4047	7.4480
C11	2.5324	2.6533	3.8003	3.2565	1.4043	4.8209	3.5344	2.4160	4.3624	4.3624		6.0373	4.7659	2.7890	5.6781	5.4063	1.3967	6.4044	5.5788	2.4225	4.8970	3.1820	3.3957	4.0534	4.6727	1.0848	6.8829	5.3182	3.8724	6.3158	6.3139	2.1523	7.4480	6.5744	3.4047
C12	3.8525	4.5233	2.4318	4.2976	4.6571	1.4002	4.8350	4.4434	2.7890	4.7659	6.0373		5.6933	5.6933	2.4181	5.6387	7.0083	1.3980	6.0564	6.8660	2.1592	4.9430	3.5418	3.8738	4.8039	6.4983	1.0834	6.3533	5.9136	3.4016	6.2657	8.0417	2.1571	6.9234	7.8197
C13	3.8525	4.5233	4.6571	2.4318	4.2976	4.4434	1.4002	4.8350	6.0373	2.7890	4.7659	5.6933		5.6933	7.0083	2.4181	5.6387	6.8660	1.3980	6.0564	3.5418	2.1592	4.9430	6.4983	3.8738	4.8039	5.9136	1.0834	6.3533	8.0417	3.4016	6.2657	7.8197	2.1571	6.9234
C14	3.8525	4.5233	4.2976	4.6571	2.4318	4.8350	4.4434	1.4002	4.7659	6.0373	2.7890	5.6933	5.6933		5.6387	7.0083	2.4181	6.0564	6.8660	1.3980	4.9430	3.5418	2.1592	4.8039	6.4983	3.8738	6.3533	5.9136	1.0834	6.2657	8.0417	3.4016	6.9234	7.8197	2.1571
C15	3.8277	4.0214	2.4352	4.9408	4.5032	2.7958	5.8706	4.4846	1.3967	5.4063	5.6781	2.4181	7.0083	5.6387		6.6252	6.6252	1.4002	7.3421	6.6125	3.8781	5.9228	3.8725	2.1535	5.0640	6.0549	3.4016	7.8105	5.9786	1.0834	7.1912	7.5669	2.1584	8.3364	7.5462
C16	3.8277	4.0214	4.5032	2.4352	4.9408	4.4846	2.7958	5.8706	5.6781	1.3967	5.4063	5.6387	2.4181	7.0083	6.6252		6.6252	6.6125	1.4002	7.3421	3.8725	3.8781	5.9228	6.0549	2.1535	5.0640	5.9786	3.4016	7.8105	7.5669	1.0834	7.1912	7.5462	2.1584	8.3364
C17	3.8277	4.0214	4.9408	4.5032	2.4352	5.8706	4.4846	2.7958	5.4063	5.6781	1.3967	7.0083	5.6387	2.4181	6.6252	6.6252		7.3421	6.6125	1.4002	5.9228	3.8725	3.8781	5.0640	6.0549	2.1535	7.8105	5.9786	3.4016	7.1912	7.5669	1.0834	8.3364	7.5462	2.1584
C18	4.3489	4.7896	2.8160	5.1452	5.0862	2.4272	5.8801	4.8755	2.4225	5.5788	6.4044	1.3980	6.8660	6.0564	1.4002	6.6125	7.3421		7.1964	7.1964	3.4087	5.9451	4.0281	3.4049	5.3875	6.8511	2.1551	7.5854	6.2538	2.1576	7.1734	8.3512	1.0831	8.1102	8.1217
C19	4.3489	4.7896	5.0862	2.8160	5.1452	4.8755	2.4272	5.8801	6.4044	2.4225	5.5788	6.0564	1.3980	6.8660	7.3421	1.4002	6.6125	7.1964		7.1964	4.0281	3.4087	5.9451	6.8511	3.4049	5.3875	6.2538	2.1551	7.5854	8.3512	2.1576	7.1734	8.1217	1.0831	8.1102
C20	4.3489	4.7896	5.1452	5.0862	2.8160	5.8801	4.8755	2.4272	5.5788	6.4044	2.4225	6.8660	6.0564	1.3980	6.6125	7.3421	1.4002	7.1964	7.1964		5.9451	4.0281	3.4087	5.3875	6.8511	3.4049	7.5854	6.2538	2.1551	7.1734	8.3512	2.1576	8.1102	8.1217	1.0831
H21	2.7689	3.6863	2.1491	2.5477	3.6139	1.0825	2.7771	3.6540	3.3957	3.1820	4.8970	2.1592	3.5418	4.9430	3.8781	3.8725	5.9228	3.4087	4.0281	5.9451		3.0280	3.0280	4.2902	3.6529	5.2901	2.4825	4.2037	5.3625	4.9615	4.6935	6.9053	4.3048	4.9202	6.9386
H22	2.7689	3.6863	3.6139	2.1491	2.5478	3.6540	1.0825	2.7771	4.8970	3.3957	3.1820	4.9430	2.1592	3.5418	5.9228	3.8781	3.8725	5.9451	3.4087	4.0281	3.0280		3.0280	5.2901	4.2902	3.6529	5.3625	2.4825	4.2037	6.9053	4.9615	4.6935	6.9386	4.3048	4.9202
H23	2.7689	3.6863	2.5478	3.6139	2.1491	2.7771	3.6540	1.0825	3.1820	4.8970	3.3957	3.5418	4.9430	2.1592	3.8725	5.9228	3.8781	4.0281	5.9451	3.4087	3.0280	3.0280		3.6529	5.2901	4.2902	4.2037	5.3625	2.4825	4.6935	6.9053	4.9615	4.9202	6.9386	4.3048
H24	2.7086	2.4561	2.1544	4.1338	3.2359	3.3981	5.2332	3.7187	1.0848	4.6727	4.0534	3.8738	6.4983	4.8039	2.1535	6.0549	5.0640	3.4049	6.8511	5.3875	4.2902	5.2901	3.6529		4.2535	4.2535	4.9573	7.3688	5.4592	2.4770	6.6634	5.8625	4.3004	7.9150	6.3535
H25	2.7086	2.4561	3.2359	2.1544	4.1338	3.7187	3.3981	5.2332	4.0534	1.0848	4.6727	4.8039	3.8738	6.4983	5.0640	2.1535	6.0549	5.3875	3.4049	6.8511	3.6529	4.2902	5.2901	4.2535		4.2535	5.4592	4.9573	7.3688	5.8625	2.4770	6.6634	6.3535	4.3004	7.9150
H26	2.7086	2.4561	4.1338	3.2359	2.1544	5.2332	3.7187	3.3981	4.6727	4.0534	1.0848	6.4983	4.8039	3.8738	6.0549	5.0640	2.1535	6.8511	5.3875	3.4049	5.2901	3.6529	4.2902	4.2535	4.2535		7.3688	5.4592	4.9573	6.6634	5.8625	2.4770	7.9150	6.3535	4.3004
H27	4.7202	5.4623	3.4096	4.9174	5.4921	2.1530	5.2507	5.1712	3.8724	5.3182	6.8829	1.0834	5.9136	6.3533	3.4016	5.9786	7.8105	2.1551	6.2538	7.5854	2.4825	5.3625	4.2037	4.9573	5.4592	7.3688		6.4622	6.4622	4.2997	6.5673	8.8577	2.4858	7.0077	8.5021
H28	4.7202	5.4623	5.4921	3.4096	4.9174	5.1712	2.1530	5.2507	6.8829	3.8724	5.3182	6.3533	1.0834	5.9136	7.8105	3.4016	5.9786	7.5854	2.1551	6.2538	4.2037	2.4825	5.3625	7.3688	4.9573	5.4592	6.4622		6.4622	8.8577	4.2997	6.5673	8.5021	2.4858	7.0077
H29	4.7202	5.4623	4.9174	5.4921	3.4096	5.2507	5.1712	2.1530	5.3182	6.8829	3.8724	5.9136	6.3533	1.0834	5.9786	7.8105	3.4016	6.2538	7.5854	2.1551	5.3625	4.2037	2.4825	5.4592	7.3688	4.9573	6.4622	6.4622		6.5673	8.8577	4.2997	7.0077	8.5021	2.4858
H30	4.6842	4.7127	3.4138	5.8946	5.2586	3.8791	6.8763	5.2336	2.1523	6.3139	6.3158	3.4016	8.0417	6.2657	1.0834	7.5669	7.1912	2.1576	8.3512	7.1734	4.9615	6.9053	4.6935	2.4770	5.8625	6.6634	4.2997	8.8577	6.5673		8.0794	8.0794	2.4879	9.3514	8.0503
H31	4.6842	4.7127	5.2586	3.4138	5.8946	5.2336	3.8791	6.8763	6.3158	2.1523	6.3139	6.2657	3.4016	8.0417	7.1912	1.0834	7.5669	7.1734	2.1576	8.3512	4.6935	4.9615	6.9053	6.6634	2.4770	5.8625	6.5673	4.2997	8.8577	8.0794		8.0794	8.0503	2.4879	9.3514
H32	4.6842	4.7127	5.8946	5.2586	3.4138	6.8763	5.2336	3.8791	6.3139	6.3158	2.1523	8.0417	6.2657	3.4016	7.5669	7.1912	1.0834	8.3512	7.1734	2.1576	6.9053	4.6935	4.9615	5.8625	6.6634	2.4770	8.8577	6.5673	4.2997	8.0794	8.0794		9.3514	8.0503	2.4879
H33	5.4319	5.8506	3.8991	6.1967	6.1302	3.4092	6.8898	5.8213	3.4047	6.5744	7.4480	2.1571	7.8197	6.9234	2.1584	7.5462	8.3364	1.0831	8.1217	8.1102	4.3048	6.9386	4.9202	4.3004	6.3535	7.9150	2.4858	8.5021	7.0077	2.4879	8.0503	9.3514		8.9901	8.9901
H34	5.4319	5.8506	6.1302	3.8991	6.1967	5.8213	3.4092	6.8898	7.4480	3.4047	6.5744	6.9234	2.1571	7.8197	8.3364	2.1584	7.5462	8.1102	1.0831	8.1217	4.9202	4.3048	6.9386	7.9150	4.3004	6.3535	7.0077	2.4858	8.5021	9.3514	2.4879	8.0503	8.9901		8.9901
H35	5.4319	5.8506	6.1967	6.1302	3.8991	6.8898	5.8213	3.4092	6.5744	7.4480	3.4047	7.8197	6.9234	2.1571	7.5462	8.3364	2.1584	8.1217	8.1102	1.0831	6.9386	4.9202	4.3048	6.3535	7.9150	4.3004	8.5021	7.0077	2.4858	8.0503	9.3514	2.4879	8.9901	8.9901

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.101	C1	C3	C9	119.003
C1	C4	C7	122.101	C1	C4	C10	119.003
C1	C5	C8	122.101	C1	C5	C11	119.003
H2	C1	C3	107.336	H2	C1	C4	107.336
H2	C1	C5	107.336	C3	C1	C4	111.519
C3	C1	C5	111.519	C3	C6	C12	120.442
C3	C6	H21	119.242	C3	C9	C15	120.780
C3	C9	H24	119.334	C4	C1	C5	111.519
C4	C7	C13	120.442	C4	C7	H22	119.242
C4	C10	C16	120.780	C4	C10	H25	119.334
C5	C8	C14	120.442	C5	C8	H23	119.242
C5	C11	C17	120.780	C5	C11	H26	119.334
C6	C3	C9	118.864	C6	C12	C18	120.317
C6	C12	H27	119.650	C7	C4	C10	118.864
C7	C13	C19	120.317	C7	C13	H28	119.651
C8	C5	C11	118.864	C8	C14	C20	120.317
C8	C14	H29	119.651	C9	C15	C18	120.027
C9	C15	H30	119.884	C10	C16	C19	120.027
C10	C16	H31	119.884	C11	C17	C20	120.027
C11	C17	H32	119.884	C12	C5	H21	26.641
C12	C18	C15	119.569	C12	C18	H33	120.244
C13	C7	H22	120.311	C13	C19	C16	119.569
C13	C19	H34	120.244	C14	C8	H23	120.311
C14	C20	C17	119.569	C14	C20	H35	120.244
C15	C9	H24	119.886	C15	C18	H33	120.187
C16	C10	H25	119.885	C16	C19	H34	120.186
C17	C11	H26	119.886	C17	C20	H35	120.186
C18	C12	H27	120.032	C18	C15	H30	120.089
C19	C13	H28	120.032	C19	C16	H31	120.089
C20	C14	H29	120.032	C20	C17	H32	120.089

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.413
2	H	0.216
3	C	0.045
4	C	0.045
5	C	0.045
6	C	-0.207
7	C	-0.207
8	C	-0.207
9	C	-0.180
10	C	-0.180
11	C	-0.180
12	C	-0.192
13	C	-0.192
14	C	-0.192
15	C	-0.192
16	C	-0.192
17	C	-0.192
18	C	-0.196
19	C	-0.196
20	C	-0.196
21	H	0.216
22	H	0.216
23	H	0.216
24	H	0.192
25	H	0.192
26	H	0.192
27	H	0.194
28	H	0.194
29	H	0.194
30	H	0.194
31	H	0.194
32	H	0.194
33	H	0.193
34	H	0.193
35	H	0.193

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	-0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-107.115	0.000	0.000
y	0.000	-107.115	0.000
z	0.000	0.000	-105.942

Traceless
	x	y	z
x	-0.586	0.000	0.000
y	0.000	-0.586	0.000
z	0.000	0.000	1.173

Polar
3z²-r²	2.345
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	27.089	-0.000	0.000
y	-0.000	27.089	0.000
z	0.000	0.000	21.175

<r²> (average value of r²) Å²

<r²>	1391.925
(<r²>)^1/2	37.309

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B2PLYP/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: B2PLYP/3-21G

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)