CCCBDB calculation results Page

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

Energy calculated at B3PW91/STO-3G

	hartrees
Energy at 0K	-724.520566
Energy at 298.15K
HF Energy	-724.520566
Nuclear repulsion energy	1270.378530

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 B3PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3499	3097	1.61
2	A	3491	3089	14.00
3	A	3484	3084	5.31
4	A	3476	3077	0.06
5	A	3468	3069	0.32
6	A	3384	2995	0.09
7	A	1772	1568	0.02
8	A	1746	1545	2.69
9	A	1638	1449	2.60
10	A	1582	1400	28.75
11	A	1424	1260	1.94
12	A	1364	1207	0.14
13	A	1269	1123	0.06
14	A	1268	1122	0.14
15	A	1248	1105	0.07
16	A	1171	1036	1.36
17	A	1113	985	0.01
18	A	1067	945	0.00
19	A	1064	942	0.01
20	A	1050	929	0.00
21	A	989	875	0.47
22	A	916	811	0.00
23	A	871	771	1.93
24	A	784	694	10.22
25	A	751	664	6.48
26	A	703	622	0.81
27	A	655	580	0.03
28	A	492	435	0.82
29	A	429	380	0.00
30	A	279	247	0.01
31	A	211	187	0.17
32	A	90	80	0.05
33	A	38	33	0.00
34	E	3499	3097	3.52
34	E	3499	3097	3.52
35	E	3490	3089	12.64
35	E	3490	3089	12.64
36	E	3484	3084	5.72
36	E	3484	3084	5.72
37	E	3476	3077	0.14
37	E	3476	3077	0.14
38	E	3468	3069	0.40
38	E	3468	3069	0.40
39	E	1766	1563	10.31
39	E	1766	1563	10.31
40	E	1748	1547	0.67
40	E	1748	1547	0.67
41	E	1638	1450	35.89
41	E	1638	1450	35.89
42	E	1588	1405	10.21
42	E	1588	1405	10.21
43	E	1450	1283	2.14
43	E	1450	1283	2.14
44	E	1399	1238	3.46
44	E	1399	1238	3.46
45	E	1357	1201	1.33
45	E	1357	1201	1.33
46	E	1290	1142	0.99
46	E	1290	1142	0.99
47	E	1267	1121	1.00
47	E	1267	1121	1.00
48	E	1248	1105	0.08
48	E	1248	1105	0.08
49	E	1166	1032	0.78
49	E	1166	1032	0.78
50	E	1116	988	0.28
50	E	1116	988	0.28
51	E	1065	943	3.00
51	E	1065	943	3.00
52	E	1064	942	0.01
52	E	1064	942	0.01
53	E	1049	929	0.04
53	E	1049	929	0.04
54	E	990	876	0.35
54	E	990	876	0.35
55	E	921	816	2.05
55	E	921	816	2.05
56	E	915	810	0.01
56	E	915	810	0.01
57	E	806	713	12.45
57	E	806	713	12.45
58	E	751	664	16.96
58	E	751	664	16.96
59	E	658	582	1.68
59	E	658	582	1.68
60	E	638	564	12.47
60	E	638	564	12.47
61	E	518	459	0.81
61	E	518	459	0.81
62	E	428	379	0.12
62	E	428	379	0.12
63	E	300	265	0.27
63	E	300	265	0.27
64	E	240	212	0.51
64	E	240	212	0.51
65	E	63	56	0.03
65	E	63	56	0.03
66	E	26	23	0.02
66	E	26	23	0.02

Unscaled Zero Point Vibrational Energy (zpe) 68275.4 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 60423.7 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 B3PW91/STO-3G

A	B	C
0.01261	0.01261	0.00750

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.782
H2	0.000	0.000	1.887
C3	0.000	1.488	0.340
C4	1.288	-0.744	0.340
C5	-1.288	-0.744	0.340
C6	0.613	1.922	-0.853
C7	1.357	-1.492	-0.853
C8	-1.971	-0.430	-0.853
C9	-0.653	2.442	1.150
C10	2.442	-0.655	1.150
C11	-1.788	-1.787	1.150
C12	0.574	3.275	-1.226
C13	2.549	-2.135	-1.226
C14	-3.124	-1.141	-1.226
C15	-0.694	3.794	0.778
C16	3.633	-1.296	0.778
C17	-2.939	-2.498	0.778
C18	-0.080	4.215	-0.414
C19	3.690	-2.039	-0.414
C20	-3.611	-2.176	-0.414
H21	1.134	1.195	-1.488
H22	0.467	-1.580	-1.488
H23	-1.602	0.385	-1.488
H24	-1.134	2.119	2.082
H25	2.403	-0.077	2.082
H26	-1.268	-2.042	2.082
H27	1.059	3.597	-2.157
H28	2.585	-2.716	-2.157
H29	-3.644	-0.881	-2.157
H30	-1.205	4.523	1.420
H31	4.519	-1.218	1.420
H32	-3.314	-3.304	1.420
H33	-0.108	5.272	-0.705
H34	4.620	-2.543	-0.705
H35	-4.512	-2.730	-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		1.1054	1.5520	1.5520	1.5520	2.5964	2.5964	2.5964	2.5548	2.5548	2.5548	3.8848	3.8848	3.8848	3.8571	3.8571	3.8571	4.3822	4.3822	4.3822	2.8047	2.8047	2.8047	2.7330	2.7329	2.7329	4.7640	4.7640	4.7640	4.7236	4.7236	4.7236	5.4792	5.4792	5.4792
H2	1.1054		2.1465	2.1465	2.1465	3.4025	3.4025	3.4025	2.6334	2.6334	2.6334	4.5556	4.5556	4.5556	4.0135	4.0135	4.0135	4.8030	4.8030	4.8030	3.7558	3.7558	3.7558	2.4117	2.4117	2.4117	5.5150	5.5150	5.5150	4.7035	4.7035	4.7035	5.8764	5.8764	5.8764
C3	1.5520	2.1465		2.5769	2.5769	1.4098	3.4849	2.9973	1.4121	3.3482	3.8181	2.4453	4.6986	4.3725	2.4479	4.5977	4.9714	2.8308	5.1596	5.1992	2.1712	3.6013	2.6689	2.1727	3.3551	4.1356	3.4359	5.5306	5.0129	3.4392	5.3767	5.9260	3.9279	6.2195	6.2641
C4	1.5520	2.1465	2.5769		2.5769	2.9973	1.4098	3.4849	3.8181	1.4121	3.3482	4.3725	2.4453	4.6986	4.9714	2.4479	4.5977	5.1992	2.8308	5.1596	2.6689	2.1712	3.6013	4.1356	2.1727	3.3551	5.0129	3.4359	5.5306	5.9260	3.4392	5.3767	6.2640	3.9279	6.2195
C5	1.5520	2.1465	2.5769	2.5769		3.4849	2.9973	1.4098	3.3482	3.8181	1.4121	4.6986	4.3725	2.4453	4.5977	4.9714	2.4479	5.1596	5.1992	2.8308	3.6013	2.6689	2.1712	3.3551	4.1356	2.1727	5.5306	5.0129	3.4359	5.3767	5.9260	3.4392	6.2195	6.2641	3.9279
C6	2.5964	3.4025	1.4098	2.9973	3.4849		3.4936	3.4936	2.4265	3.7410	4.8511	1.4049	4.5102	4.8455	2.8061	4.7042	5.8999	2.4358	5.0342	5.9015	1.0968	3.5614	2.7696	3.4218	3.9764	5.2787	2.1693	5.2051	5.2615	3.9035	5.5026	6.9213	3.4307	6.0004	6.9227
C7	2.5964	3.4025	3.4849	1.4098	2.9973	3.4936		3.4936	4.8511	2.4265	3.7410	4.8455	1.4049	4.5102	5.8999	2.8061	4.7042	5.9015	2.4358	5.0342	2.7696	1.0968	3.5614	5.2787	3.4218	3.9764	5.2615	2.1693	5.2051	6.9213	3.9035	5.5026	6.9227	3.4307	6.0004
C8	2.5964	3.4025	2.9973	3.4849	1.4098	3.4936	3.4936		3.7410	4.8511	2.4265	4.5102	4.8455	1.4049	4.7042	5.8999	2.8061	5.0342	5.9015	2.4358	3.5614	2.7696	1.0968	3.9764	5.2787	3.4218	5.2051	5.2615	2.1693	5.5026	6.9213	3.9035	6.0004	6.9227	3.4307
C9	2.5548	2.6334	1.4121	3.8181	3.3482	2.4265	4.8511	3.7410		4.3788	4.3788	2.8017	6.0709	4.9584	1.4029	5.6996	5.4559	2.4328	6.4336	5.7029	3.4222	4.9388	3.4771	1.0975	4.0688	4.6212	3.8992	6.9304	5.5612	2.1690	6.3423	6.3386	3.4280	7.4901	6.7142
C10	2.5548	2.6334	3.3482	1.4121	3.8181	3.7410	2.4265	4.8511	4.3788		4.3788	4.9584	2.8017	6.0709	5.4559	1.4029	5.6996	5.7029	2.4328	6.4336	3.4771	3.4222	4.9388	4.6212	1.0975	4.0688	5.5612	3.8992	6.9304	6.3386	2.1690	6.3423	6.7142	3.4280	7.4901
C11	2.5548	2.6334	3.8181	3.3482	1.4121	4.8511	3.7410	2.4265	4.3788	4.3788		6.0709	4.9584	2.8017	5.6996	5.4559	1.4029	6.4336	5.7029	2.4328	4.9388	3.4771	3.4222	4.0688	4.6212	1.0975	6.9304	5.5612	3.8992	6.3423	6.3386	2.1690	7.4901	6.7142	3.4280
C12	3.8848	4.5556	2.4453	4.3725	4.6986	1.4049	4.8455	4.5102	2.8017	4.9584	6.0709		5.7594	5.7594	2.4278	5.8541	7.0490	1.4040	6.2136	6.9205	2.1705	4.8632	3.6271	3.8992	5.0528	6.5281	1.0974	6.3877	5.9947	3.4242	6.5390	8.0882	2.1737	7.1056	7.8866
C13	3.8848	4.5556	4.6986	2.4453	4.3725	4.5102	1.4049	4.8455	6.0709	2.8017	4.9584	5.7594		5.7594	7.0490	2.4278	5.8542	6.9205	1.4040	6.2136	3.6271	2.1705	4.8632	6.5281	3.8992	5.0528	5.9947	1.0974	6.3877	8.0882	3.4242	6.5390	7.8866	2.1737	7.1056
C14	3.8848	4.5556	4.3725	4.6986	2.4453	4.8455	4.5102	1.4049	4.9584	6.0709	2.8017	5.7594	5.7594		5.8541	7.0490	2.4278	6.2136	6.9205	1.4040	4.8632	3.6271	2.1705	5.0528	6.5281	3.8992	6.3877	5.9947	1.0974	6.5390	8.0882	3.4242	7.1056	7.8866	2.1737
C15	3.8571	4.0135	2.4479	4.9714	4.5977	2.8061	5.8999	4.7042	1.4029	5.4559	5.6996	2.4278	7.0490	5.8541		6.6806	6.6806	1.4051	7.3933	6.7510	3.9029	5.9464	4.1927	2.1682	5.1261	6.0077	3.4242	7.8577	6.2591	1.0974	7.2601	7.5941	2.1746	8.4020	7.7031
C16	3.8571	4.0135	4.5977	2.4479	4.9714	4.7042	2.8061	5.8999	5.6996	1.4029	5.4559	5.8541	2.4278	7.0490	6.6806		6.6806	6.7510	1.4051	7.3933	4.1927	3.9029	5.9464	6.0077	2.1682	5.1261	6.2591	3.4242	7.8577	7.5941	1.0974	7.2601	7.7031	2.1746	8.4020
C17	3.8571	4.0135	4.9714	4.5977	2.4479	5.8999	4.7042	2.8061	5.4559	5.6996	1.4029	7.0490	5.8542	2.4278	6.6806	6.6806		7.3933	6.7510	1.4051	5.9464	4.1927	3.9029	5.1261	6.0077	2.1682	7.8577	6.2591	3.4242	7.2601	7.5941	1.0974	8.4020	7.7031	2.1746
C18	4.3822	4.8030	2.8308	5.1992	5.1596	2.4358	5.9015	5.0342	2.4328	5.7029	6.4336	1.4040	6.9205	6.2136	1.4051	6.7510	7.3933		7.3021	7.3021	3.4278	5.9189	4.2591	3.4257	5.5512	6.8407	2.1721	7.6273	6.4589	2.1735	7.3505	8.3888	1.0971	8.2365	8.2438
C19	4.3822	4.8030	5.1596	2.8308	5.1992	5.0342	2.4358	5.9015	6.4336	2.4328	5.7029	6.2136	1.4040	6.9205	7.3933	1.4051	6.7510	7.3021		7.3021	4.2591	3.4278	5.9189	6.8407	3.4257	5.5512	6.4589	2.1721	7.6273	8.3888	2.1735	7.3505	8.2438	1.0971	8.2365
C20	4.3822	4.8030	5.1992	5.1596	2.8308	5.9015	5.0342	2.4358	5.7029	6.4336	2.4328	6.9205	6.2136	1.4040	6.7510	7.3933	1.4051	7.3021	7.3021		5.9189	4.2591	3.4278	5.5512	6.8407	3.4257	7.6273	6.4589	2.1721	7.3505	8.3888	2.1735	8.2365	8.2438	1.0971
H21	2.8047	3.7558	2.1712	2.6689	3.6013	1.0968	2.7696	3.5614	3.4222	3.4771	4.9388	2.1705	3.6271	4.8632	3.9029	4.1927	5.9464	3.4278	4.2591	5.9189		2.8535	2.8535	4.3299	3.9964	5.3846	2.4946	4.2242	5.2530	5.0003	5.0729	6.9636	4.3339	5.1701	6.9206
H22	2.8047	3.7558	3.6013	2.1712	2.6689	3.5614	1.0968	2.7696	4.9388	3.4222	3.4771	4.8632	2.1705	3.6271	5.9464	3.9029	4.1927	5.9189	3.4278	4.2591	2.8535		2.8535	5.3846	4.3299	3.9964	5.2530	2.4946	4.2242	6.9636	5.0003	5.0729	6.9206	4.3339	5.1701
H23	2.8047	3.7558	2.6689	3.6013	2.1712	2.7696	3.5614	1.0968	3.4771	4.9388	3.4222	3.6271	4.8632	2.1705	4.1927	5.9464	3.9029	4.2591	5.9189	3.4278	2.8535	2.8535		3.9964	5.3846	4.3299	4.2242	5.2530	2.4946	5.0729	6.9636	5.0003	5.1701	6.9206	4.3339
H24	2.7330	2.4117	2.1727	4.1356	3.3551	3.4218	5.2787	3.9764	1.0975	4.6212	4.0688	3.8992	6.5281	5.0528	2.1682	6.0077	5.1261	3.4257	6.8407	5.5512	4.3299	5.3846	3.9964		4.1635	4.1635	4.9966	7.4286	5.7683	2.4938	6.5982	5.8828	4.3322	7.9132	6.5339
H25	2.7329	2.4117	3.3551	2.1727	4.1356	3.9764	3.4218	5.2787	4.0688	1.0975	4.6212	5.0528	3.8992	6.5281	5.1261	2.1682	6.0077	5.5512	3.4257	6.8407	3.9964	4.3299	5.3846	4.1635		4.1635	5.7683	4.9966	7.4286	5.8828	2.4938	6.5982	6.5339	4.3322	7.9132
H26	2.7329	2.4117	4.1356	3.3551	2.1727	5.2787	3.9764	3.4218	4.6212	4.0688	1.0975	6.5281	5.0528	3.8992	6.0077	5.1261	2.1682	6.8407	5.5512	3.4257	5.3846	3.9964	4.3299	4.1635	4.1635		7.4286	5.7683	4.9966	6.5982	5.8828	2.4938	7.9132	6.5339	4.3322
H27	4.7640	5.5150	3.4359	5.0129	5.5306	2.1693	5.2615	5.2051	3.8992	5.5612	6.9304	1.0974	5.9947	6.3877	3.4242	6.2591	7.8577	2.1721	6.4589	7.6273	2.4946	5.2530	4.2242	4.9966	5.7683	7.4286		6.4943	6.4943	4.3335	6.9246	8.9192	2.5053	7.2442	8.5539
H28	4.7640	5.5150	5.5306	3.4359	5.0129	5.2051	2.1693	5.2615	6.9304	3.8992	5.5612	6.3877	1.0974	5.9947	7.8577	3.4242	6.2591	7.6273	2.1721	6.4589	4.2242	2.4946	5.2530	7.4286	4.9966	5.7683	6.4943		6.4943	8.9192	4.3335	6.9246	8.5539	2.5053	7.2442
H29	4.7640	5.5150	5.0129	5.5306	3.4359	5.2615	5.2051	2.1693	5.5612	6.9304	3.8992	5.9947	6.3877	1.0974	6.2591	7.8577	3.4242	6.4589	7.6273	2.1721	5.2530	4.2242	2.4946	5.7683	7.4286	4.9966	6.4943	6.4943		6.9246	8.9192	4.3335	7.2442	8.5539	2.5053
H30	4.7236	4.7035	3.4392	5.9260	5.3767	3.9035	6.9213	5.5026	2.1690	6.3386	6.3423	3.4242	8.0882	6.5390	1.0974	7.5941	7.2601	2.1735	8.3888	7.3505	5.0003	6.9636	5.0729	2.4938	5.8828	6.5982	4.3335	8.9192	6.9246		8.1064	8.1064	2.5068	9.4002	8.2494
H31	4.7236	4.7035	5.3767	3.4392	5.9260	5.5026	3.9035	6.9213	6.3423	2.1690	6.3386	6.5390	3.4242	8.0882	7.2601	1.0974	7.5941	7.3505	2.1735	8.3888	5.0729	5.0003	6.9636	6.5982	2.4938	5.8828	6.9246	4.3335	8.9192	8.1064		8.1064	8.2494	2.5068	9.4002
H32	4.7236	4.7035	5.9260	5.3767	3.4392	6.9213	5.5026	3.9035	6.3386	6.3423	2.1690	8.0882	6.5390	3.4242	7.5941	7.2601	1.0974	8.3888	7.3505	2.1735	6.9636	5.0729	5.0003	5.8828	6.5982	2.4938	8.9192	6.9246	4.3335	8.1064	8.1064		9.4002	8.2494	2.5068
H33	5.4792	5.8764	3.9279	6.2640	6.2195	3.4307	6.9227	6.0004	3.4280	6.7142	7.4901	2.1737	7.8866	7.1056	2.1746	7.7031	8.4020	1.0971	8.2438	8.2365	4.3339	6.9206	5.1701	4.3322	6.5339	7.9132	2.5053	8.5539	7.2442	2.5068	8.2494	9.4002		9.1339	9.1339
H34	5.4792	5.8764	6.2195	3.9279	6.2641	6.0004	3.4307	6.9227	7.4901	3.4280	6.7142	7.1056	2.1737	7.8866	8.4020	2.1746	7.7031	8.2365	1.0971	8.2438	5.1701	4.3339	6.9206	7.9132	4.3322	6.5339	7.2442	2.5053	8.5539	9.4002	2.5068	8.2494	9.1339		9.1339
H35	5.4792	5.8764	6.2641	6.2195	3.9279	6.9227	6.0004	3.4307	6.7142	7.4901	3.4280	7.8866	7.1056	2.1737	7.7031	8.4020	2.1746	8.2438	8.2365	1.0971	6.9206	5.1701	4.3339	6.5339	7.9132	4.3322	8.5539	7.2442	2.5053	8.2494	9.4002	2.5068	9.1339	9.1339

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.403	C1	C3	C9	118.986
C1	C4	C7	122.403	C1	C4	C10	118.986
C1	C5	C8	122.403	C1	C5	C11	118.986
H2	C1	C3	106.541	H2	C1	C4	106.541
H2	C1	C5	106.541	C3	C1	C4	112.236
C3	C1	C5	112.236	C3	C6	C12	120.626
C3	C6	H21	119.516	C3	C9	C15	120.824
C3	C9	H24	119.416	C4	C1	C5	112.236
C4	C7	C13	120.626	C4	C7	H22	119.516
C4	C10	C16	120.824	C4	C10	H25	119.416
C5	C8	C14	120.626	C5	C8	H23	119.516
C5	C11	C17	120.824	C5	C11	H26	119.416
C6	C3	C9	118.605	C6	C12	C18	120.267
C6	C12	H27	119.697	C7	C4	C10	118.605
C7	C13	C19	120.267	C7	C13	H28	119.697
C8	C5	C11	118.605	C8	C14	C20	120.267
C8	C14	H29	119.697	C9	C15	C18	120.081
C9	C15	H30	119.845	C10	C16	C19	120.081
C10	C16	H31	119.845	C11	C17	C20	120.081
C11	C17	H32	119.845	C12	C5	H21	26.314
C12	C18	C15	119.597	C12	C18	H33	120.209
C13	C7	H22	119.855	C13	C19	C16	119.597
C13	C19	H34	120.209	C14	C8	H23	119.855
C14	C20	C17	119.597	C14	C20	H35	120.209
C15	C9	H24	119.760	C15	C18	H33	120.193
C16	C10	H25	119.760	C16	C19	H34	120.193
C17	C11	H26	119.760	C17	C20	H35	120.193
C18	C12	H27	120.035	C18	C15	H30	120.073
C19	C13	H28	120.035	C19	C16	H31	120.073
C20	C14	H29	120.035	C20	C17	H32	120.073

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.066
2	H	0.089
3	C	0.002
4	C	0.002
5	C	0.002
6	C	-0.089
7	C	-0.089
8	C	-0.089
9	C	-0.086
10	C	-0.086
11	C	-0.086
12	C	-0.084
13	C	-0.084
14	C	-0.084
15	C	-0.084
16	C	-0.084
17	C	-0.084
18	C	-0.085
19	C	-0.085
20	C	-0.085
21	H	0.088
22	H	0.088
23	H	0.088
24	H	0.081
25	H	0.081
26	H	0.081
27	H	0.084
28	H	0.084
29	H	0.084
30	H	0.084
31	H	0.084
32	H	0.084
33	H	0.083
34	H	0.083
35	H	0.083

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	0.113	0.113
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-99.704	0.000	0.000
y	0.000	-99.704	0.000
z	0.000	0.000	-96.778

Traceless
	x	y	z
x	-1.463	0.000	0.000
y	0.000	-1.463	0.000
z	0.000	0.000	2.926

Polar
3z²-r²	5.852
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	18.163	0.000	0.000
y	0.000	18.163	0.000
z	0.000	0.000	15.845

<r²> (average value of r²) Å²

<r²>	1421.729
(<r²>)^1/2	37.706

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B3PW91/STO-3G

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: B3PW91/STO-3G

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)