CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/STO-3G

	hartrees
Energy at 0K	-723.500648
Energy at 298.15K
HF Energy	-723.111974
Nuclear repulsion energy	1267.053896

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=FULLultrafine/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3514	3514	0.94
2	A	3505	3505	8.79
3	A	3499	3499	2.53
4	A	3491	3491	0.17
5	A	3483	3483	0.27
6	A	3399	3399	0.60
7	A	1759	1759	0.03
8	A	1734	1734	2.36
9	A	1639	1639	2.23
10	A	1584	1584	23.26
11	A	1438	1438	2.27
12	A	1318	1318	0.04
13	A	1276	1276	0.18
14	A	1270	1270	0.01
15	A	1243	1243	0.16
16	A	1172	1172	0.33
17	A	1109	1109	0.02
18	A	1071	1071	0.00
19	A	1070	1070	0.02
20	A	1057	1057	0.00
21	A	994	994	0.30
22	A	925	925	0.00
23	A	875	875	1.34
24	A	789	789	7.99
25	A	756	756	3.99
26	A	706	706	0.41
27	A	658	658	0.04
28	A	497	497	0.60
29	A	434	434	0.00
30	A	281	281	0.01
31	A	213	213	0.14
32	A	92	92	0.03
33	A	38	38	0.00
34	E	3514	3514	2.17
34	E	3514	3514	2.17
35	E	3505	3505	7.50
35	E	3505	3505	7.50
36	E	3499	3499	3.87
36	E	3499	3499	3.87
37	E	3491	3491	0.11
37	E	3491	3491	0.11
38	E	3483	3483	0.34
38	E	3483	3483	0.34
39	E	1754	1754	9.30
39	E	1754	1754	9.30
40	E	1736	1736	0.79
40	E	1736	1736	0.79
41	E	1640	1640	26.33
41	E	1640	1640	26.33
42	E	1590	1590	9.05
42	E	1590	1590	9.05
43	E	1465	1465	3.08
43	E	1465	1465	3.08
44	E	1400	1400	5.68
44	E	1400	1400	5.68
45	E	1335	1335	0.30
45	E	1335	1335	0.30
46	E	1282	1282	1.17
46	E	1282	1282	1.17
47	E	1274	1274	0.74
47	E	1274	1274	0.74
48	E	1240	1240	0.25
48	E	1240	1240	0.25
49	E	1165	1165	1.06
49	E	1165	1165	1.06
50	E	1112	1112	0.10
50	E	1112	1112	0.10
51	E	1070	1070	0.16
51	E	1070	1070	0.16
52	E	1068	1068	2.96
52	E	1068	1068	2.96
53	E	1056	1056	0.03
53	E	1056	1056	0.03
54	E	996	996	0.24
54	E	996	996	0.24
55	E	923	923	0.12
55	E	923	923	0.12
56	E	920	920	2.02
56	E	920	920	2.02
57	E	809	809	10.89
57	E	809	809	10.89
58	E	756	756	13.78
58	E	756	756	13.78
59	E	660	660	1.55
59	E	660	660	1.55
60	E	640	640	11.83
60	E	640	640	11.83
61	E	522	522	0.47
61	E	522	522	0.47
62	E	433	433	0.09
62	E	433	433	0.09
63	E	299	299	0.20
63	E	299	299	0.20
64	E	244	244	0.44
64	E	244	244	0.44
65	E	64	64	0.02
65	E	64	64	0.02
66	E	29	29	0.02
66	E	29	29	0.02

Unscaled Zero Point Vibrational Energy (zpe) 68416.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 68416.4 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=FULLultrafine/STO-3G

A	B	C
0.01252	0.01252	0.00750

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

Geometric Data calculated at B2PLYP=FULLultrafine/STO-3G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.805
H2	0.000	0.000	1.911
C3	0.000	1.491	0.354
C4	1.291	-0.746	0.354
C5	-1.291	-0.746	0.354
C6	0.582	1.909	-0.867
C7	1.362	-1.458	-0.867
C8	-1.944	-0.450	-0.867
C9	-0.621	2.463	1.177
C10	2.443	-0.693	1.177
C11	-1.822	-1.769	1.177
C12	0.543	3.263	-1.254
C13	2.554	-2.102	-1.254
C14	-3.098	-1.161	-1.254
C15	-0.660	3.816	0.790
C16	3.635	-1.336	0.790
C17	-2.975	-2.480	0.790
C18	-0.078	4.220	-0.428
C19	3.694	-2.043	-0.428
C20	-3.616	-2.178	-0.428
H21	1.078	1.171	-1.510
H22	0.475	-1.519	-1.510
H23	-1.553	0.348	-1.510
H24	-1.076	2.154	2.127
H25	2.403	-0.145	2.127
H26	-1.327	-2.008	2.127
H27	1.002	3.571	-2.203
H28	2.591	-2.653	-2.203
H29	-3.594	-0.917	-2.203
H30	-1.144	4.556	1.441
H31	4.517	-1.288	1.441
H32	-3.374	-3.268	1.441
H33	-0.106	5.275	-0.730
H34	4.621	-2.546	-0.730
H35	-4.515	-2.729	-0.730

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		1.1060	1.5579	1.5579	1.5579	2.6031	2.6031	2.6031	2.5668	2.5668	2.5668	3.8967	3.8967	3.8967	3.8727	3.8727	3.8727	4.3977	4.3977	4.3977	2.8096	2.8096	2.8096	2.7464	2.7464	2.7464	4.7753	4.7753	4.7753	4.7402	4.7402	4.7402	5.4949	5.4949	5.4949
H2	1.1060		2.1561	2.1561	2.1561	3.4202	3.4202	3.4202	2.6439	2.6439	2.6439	4.5786	4.5786	4.5786	4.0317	4.0317	4.0317	4.8261	4.8261	4.8261	3.7735	3.7735	3.7735	2.4171	2.4171	2.4171	5.5390	5.5390	5.5390	4.7209	4.7209	4.7209	5.9002	5.9002	5.9002
C3	1.5579	2.1561		2.5826	2.5826	1.4150	3.4701	3.0062	1.4167	3.3790	3.8246	2.4538	4.6926	4.3833	2.4560	4.6256	4.9806	2.8403	5.1715	5.2102	2.1766	3.5721	2.6821	2.1773	3.4053	4.1416	3.4447	5.5161	5.0250	3.4473	5.4138	5.9344	3.9375	6.2311	6.2748
C4	1.5579	2.1561	2.5826		2.5826	3.0062	1.4150	3.4701	3.8246	1.4167	3.3790	4.3833	2.4538	4.6926	4.9806	2.4560	4.6256	5.2102	2.8403	5.1715	2.6821	2.1766	3.5721	4.1416	2.1773	3.4053	5.0250	3.4447	5.5161	5.9344	3.4473	5.4138	6.2748	3.9375	6.2311
C5	1.5579	2.1561	2.5826	2.5826		3.4701	3.0062	1.4150	3.3790	3.8246	1.4167	4.6926	4.3833	2.4538	4.6256	4.9806	2.4560	5.1714	5.2102	2.8403	3.5721	2.6821	2.1766	3.4053	4.1416	2.1773	5.5161	5.0250	3.4447	5.4138	5.9344	3.4473	6.2311	6.2748	3.9375
C6	2.6031	3.4202	1.4150	3.0062	3.4701		3.4559	3.4559	2.4350	3.7959	4.8456	1.4094	4.4862	4.8072	2.8153	4.7534	5.8865	2.4437	5.0487	5.8745	1.0971	3.4889	2.7218	3.4306	4.0616	5.2867	2.1738	5.1610	5.2158	3.9129	5.5704	6.9117	3.4386	6.0148	6.8925
C7	2.6031	3.4202	3.4701	1.4150	3.0062	3.4559		3.4559	4.8456	2.4350	3.7959	4.8072	1.4094	4.4862	5.8865	2.8153	4.7534	5.8745	2.4437	5.0487	2.7218	1.0971	3.4889	5.2867	3.4306	4.0616	5.2158	2.1738	5.1610	6.9117	3.9129	5.5704	6.8925	3.4386	6.0148
C8	2.6031	3.4202	3.0062	3.4701	1.4150	3.4559	3.4559		3.7959	4.8456	2.4350	4.4862	4.8072	1.4094	4.7534	5.8865	2.8153	5.0487	5.8745	2.4437	3.4889	2.7218	1.0971	4.0616	5.2867	3.4306	5.1610	5.2158	2.1738	5.5704	6.9117	3.9129	6.0148	6.8925	3.4386
C9	2.5668	2.6439	1.4167	3.8246	3.3790	2.4350	4.8456	3.7959		4.3990	4.3990	2.8119	6.0688	5.0170	1.4080	5.7180	5.4877	2.4415	6.4417	5.7512	3.4311	4.9268	3.5439	1.0978	4.1050	4.6252	3.9095	6.9221	5.6283	2.1737	6.3672	6.3632	3.4366	7.4970	6.7640
C10	2.5668	2.6439	3.3790	1.4167	3.8246	3.7959	2.4350	4.8456	4.3990		4.3990	5.0170	2.8119	6.0688	5.4877	1.4080	5.7180	5.7512	2.4415	6.4417	3.5439	3.4311	4.9268	4.6252	1.0978	4.1050	5.6283	3.9095	6.9221	6.3632	2.1737	6.3672	6.7640	3.4366	7.4970
C11	2.5668	2.6439	3.8246	3.3790	1.4167	4.8456	3.7959	2.4350	4.3990	4.3990		6.0688	5.0170	2.8119	5.7180	5.4877	1.4080	6.4417	5.7512	2.4415	4.9268	3.5439	3.4311	4.1050	4.6252	1.0978	6.9221	5.6283	3.9095	6.3672	6.3632	2.1737	7.4970	6.7640	3.4366
C12	3.8967	4.5786	2.4538	4.3833	4.6926	1.4094	4.8072	4.4862	2.8119	5.0170	6.0688		5.7295	5.7295	2.4362	5.9067	7.0383	1.4088	6.2256	6.8981	2.1740	4.7892	3.6000	3.9097	5.1485	6.5362	1.0976	6.3323	5.9574	3.4325	6.6155	8.0789	2.1782	7.1166	7.8595
C13	3.8967	4.5786	4.6926	2.4538	4.3833	4.4862	1.4094	4.8072	6.0688	2.8119	5.0170	5.7295		5.7295	7.0383	2.4362	5.9067	6.8981	1.4088	6.2256	3.6000	2.1740	4.7892	6.5362	3.9097	5.1485	5.9574	1.0976	6.3323	8.0789	3.4325	6.6155	7.8595	2.1782	7.1166
C14	3.8967	4.5786	4.3833	4.6926	2.4538	4.8072	4.4862	1.4094	5.0170	6.0688	2.8119	5.7295	5.7295		5.9067	7.0383	2.4362	6.2256	6.8981	1.4088	4.7892	3.6000	2.1740	5.1485	6.5362	3.9097	6.3323	5.9574	1.0976	6.6155	8.0789	3.4325	7.1166	7.8595	2.1782
C15	3.8727	4.0317	2.4560	4.9806	4.6256	2.8153	5.8865	4.7534	1.4080	5.4877	5.7180	2.4362	7.0383	5.9067		6.7077	6.7077	1.4098	7.4005	6.7930	3.9124	5.9196	4.2565	2.1732	5.1829	6.0130	3.4324	7.8348	6.3219	1.0976	7.2992	7.6142	2.1788	8.4071	7.7466
C16	3.8727	4.0317	4.6256	2.4560	4.9806	4.7534	2.8153	5.8865	5.7180	1.4080	5.4877	5.9067	2.4362	7.0383	6.7077		6.7077	6.7930	1.4098	7.4005	4.2565	3.9124	5.9196	6.0130	2.1732	5.1829	6.3219	3.4324	7.8348	7.6142	1.0976	7.2993	7.7466	2.1788	8.4071
C17	3.8727	4.0317	4.9806	4.6256	2.4560	5.8865	4.7534	2.8153	5.4877	5.7180	1.4080	7.0383	5.9067	2.4362	6.7077	6.7077		7.4005	6.7930	1.4098	5.9196	4.2565	3.9124	5.1829	6.0130	2.1732	7.8348	6.3219	3.4324	7.2993	7.6142	1.0976	8.4071	7.7466	2.1788
C18	4.3977	4.8261	2.8403	5.2102	5.1714	2.4437	5.8745	5.0487	2.4415	5.7512	6.4417	1.4088	6.8981	6.2256	1.4098	6.7930	7.4005		7.3111	7.3111	3.4355	5.8664	4.2830	3.4346	5.6341	6.8476	2.1764	7.5844	6.4734	2.1777	7.4128	8.3928	1.0973	8.2435	8.2508
C19	4.3977	4.8261	5.1715	2.8403	5.2102	5.0487	2.4437	5.8745	6.4417	2.4415	5.7512	6.2256	1.4088	6.8981	7.4005	1.4098	6.7930	7.3111		7.3111	4.2830	3.4355	5.8664	6.8476	3.4346	5.6341	6.4734	2.1764	7.5844	8.3928	2.1777	7.4128	8.2508	1.0973	8.2435
C20	4.3977	4.8261	5.2102	5.1715	2.8403	5.8745	5.0487	2.4437	5.7512	6.4417	2.4415	6.8981	6.2256	1.4088	6.7930	7.4005	1.4098	7.3111	7.3111		5.8664	4.2830	3.4355	5.6341	6.8476	3.4346	7.5844	6.4734	2.1764	7.4128	8.3928	2.1777	8.2435	8.2508	1.0973
H21	2.8096	3.7735	2.1766	2.6821	3.5721	1.0971	2.7218	3.4889	3.4311	3.5439	4.9268	2.1740	3.6000	4.7892	3.9124	4.2565	5.9196	3.4355	4.2830	5.8664		2.7566	2.7566	4.3394	4.0888	5.3965	2.4987	4.1712	5.1636	5.0099	5.1562	6.9451	4.3416	5.1945	6.8631
H22	2.8096	3.7735	3.5721	2.1766	2.6821	3.4889	1.0971	2.7218	4.9268	3.4311	3.5439	4.7892	2.1740	3.6000	5.9196	3.9124	4.2565	5.8664	3.4355	4.2830	2.7566		2.7566	5.3965	4.3394	4.0888	5.1636	2.4987	4.1712	6.9451	5.0099	5.1562	6.8631	4.3416	5.1945
H23	2.8096	3.7735	2.6821	3.5721	2.1766	2.7218	3.4889	1.0971	3.5439	4.9268	3.4311	3.6000	4.7892	2.1740	4.2565	5.9196	3.9124	4.2830	5.8664	3.4355	2.7566	2.7566		4.0888	5.3965	4.3394	4.1712	5.1636	2.4987	5.1562	6.9451	5.0099	5.1945	6.8631	4.3416
H24	2.7464	2.4171	2.1773	4.1416	3.4053	3.4306	5.2867	4.0616	1.0978	4.6252	4.1050	3.9097	6.5362	5.1485	2.1732	6.0130	5.1829	3.4346	6.8476	5.6341	4.3394	5.3965	4.0888		4.1698	4.1698	5.0073	7.4366	5.8752	2.4993	6.6028	5.9289	4.3412	7.9186	6.6208
H25	2.7464	2.4171	3.4053	2.1773	4.1416	4.0616	3.4306	5.2867	4.1050	1.0978	4.6252	5.1485	3.9097	6.5362	5.1829	2.1732	6.0130	5.6341	3.4346	6.8476	4.0888	4.3394	5.3965	4.1698		4.1698	5.8752	5.0073	7.4366	5.9289	2.4993	6.6028	6.6208	4.3412	7.9186
H26	2.7464	2.4171	4.1416	3.4053	2.1773	5.2867	4.0616	3.4306	4.6252	4.1050	1.0978	6.5362	5.1485	3.9097	6.0130	5.1829	2.1732	6.8476	5.6341	3.4346	5.3965	4.0888	4.3394	4.1698	4.1698		7.4366	5.8752	5.0073	6.6028	5.9289	2.4993	7.9186	6.6208	4.3412
H27	4.7753	5.5390	3.4447	5.0250	5.5161	2.1738	5.2158	5.1610	3.9095	5.6283	6.9221	1.0976	5.9574	6.3323	3.4324	6.3219	7.8348	2.1764	6.4734	7.5844	2.4987	5.1636	4.1712	5.0073	5.8752	7.4366		6.4240	6.4240	4.3418	7.0168	8.8996	2.5101	7.2581	8.5031
H28	4.7753	5.5390	5.5161	3.4447	5.0250	5.1610	2.1738	5.2158	6.9221	3.9095	5.6283	6.3323	1.0976	5.9574	7.8348	3.4324	6.3219	7.5844	2.1764	6.4734	4.1712	2.4987	5.1636	7.4366	5.0073	5.8752	6.4240		6.4240	8.8996	4.3418	7.0168	8.5031	2.5101	7.2581
H29	4.7753	5.5390	5.0250	5.5161	3.4447	5.2158	5.1610	2.1738	5.6283	6.9221	3.9095	5.9574	6.3323	1.0976	6.3219	7.8348	3.4324	6.4734	7.5844	2.1764	5.1636	4.1712	2.4987	5.8752	7.4366	5.0073	6.4240	6.4240		7.0168	8.8996	4.3418	7.2581	8.5031	2.5101
H30	4.7402	4.7209	3.4473	5.9344	5.4138	3.9129	6.9117	5.5704	2.1737	6.3632	6.3672	3.4325	8.0789	6.6155	1.0976	7.6142	7.2993	2.1777	8.3928	7.4128	5.0099	6.9451	5.1562	2.4993	5.9289	6.6028	4.3418	8.8996	7.0168		8.1361	8.1361	2.5113	9.4012	8.3158
H31	4.7402	4.7209	5.4138	3.4473	5.9344	5.5704	3.9129	6.9117	6.3672	2.1737	6.3632	6.6155	3.4325	8.0789	7.2992	1.0976	7.6142	7.4128	2.1777	8.3928	5.1562	5.0099	6.9451	6.6028	2.4993	5.9289	7.0168	4.3418	8.8996	8.1361		8.1361	8.3158	2.5113	9.4012
H32	4.7402	4.7209	5.9344	5.4138	3.4473	6.9117	5.5704	3.9129	6.3632	6.3672	2.1737	8.0789	6.6155	3.4325	7.6142	7.2993	1.0976	8.3928	7.4128	2.1777	6.9451	5.1562	5.0099	5.9289	6.6028	2.4993	8.8996	7.0168	4.3418	8.1361	8.1361		9.4012	8.3158	2.5113
H33	5.4949	5.9002	3.9375	6.2748	6.2311	3.4386	6.8925	6.0148	3.4366	6.7640	7.4970	2.1782	7.8595	7.1166	2.1788	7.7466	8.4071	1.0973	8.2508	8.2435	4.3416	6.8631	5.1945	4.3412	6.6208	7.9186	2.5101	8.5031	7.2581	2.5113	8.3158	9.4012		9.1384	9.1384
H34	5.4949	5.9002	6.2311	3.9375	6.2748	6.0148	3.4386	6.8925	7.4970	3.4366	6.7640	7.1166	2.1782	7.8595	8.4071	2.1788	7.7466	8.2435	1.0973	8.2508	5.1945	4.3416	6.8631	7.9186	4.3412	6.6208	7.2581	2.5101	8.5031	9.4012	2.5113	8.3158	9.1384		9.1384
H35	5.4949	5.9002	6.2748	6.2311	3.9375	6.8925	6.0148	3.4386	6.7640	7.4970	3.4366	7.8595	7.1166	2.1782	7.7466	8.4071	2.1788	8.2508	8.2435	1.0973	6.8631	5.1945	4.3416	6.6208	7.9186	4.3412	8.5031	7.2581	2.5101	8.3158	9.4012	2.5113	9.1384	9.1384

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.163	C1	C3	C9	119.215
C1	C4	C7	122.163	C1	C4	C10	119.215
C1	C5	C8	122.163	C1	C5	C11	119.215
H2	C1	C3	106.845	H2	C1	C4	106.845
H2	C1	C5	106.845	C3	C1	C4	111.965
C3	C1	C5	111.965	C3	C6	C12	120.642
C3	C6	H21	119.565	C3	C9	C15	120.794
C3	C9	H24	119.430	C4	C1	C5	111.965
C4	C7	C13	120.642	C4	C7	H22	119.565
C4	C10	C16	120.794	C4	C10	H25	119.430
C5	C8	C14	120.642	C5	C8	H23	119.565
C5	C11	C17	120.794	C5	C11	H26	119.430
C6	C3	C9	118.612	C6	C12	C18	120.248
C6	C12	H27	119.730	C7	C4	C10	118.612
C7	C13	C19	120.248	C7	C13	H28	119.730
C8	C5	C11	118.612	C8	C14	C20	120.248
C8	C14	H29	119.730	C9	C15	C18	120.097
C9	C15	H30	119.841	C10	C16	C19	120.097
C10	C16	H31	119.841	C11	C17	C20	120.097
C11	C17	H32	119.841	C12	C5	H21	26.302
C12	C18	C15	119.606	C12	C18	H33	120.209
C13	C7	H22	119.789	C13	C19	C16	119.606
C13	C19	H34	120.209	C14	C8	H23	119.789
C14	C20	C17	119.606	C14	C20	H35	120.209
C15	C9	H24	119.775	C15	C18	H33	120.185
C16	C10	H25	119.775	C16	C19	H34	120.185
C17	C11	H26	119.775	C17	C20	H35	120.185
C18	C12	H27	120.022	C18	C15	H30	120.062
C19	C13	H28	120.022	C19	C16	H31	120.062
C20	C14	H29	120.022	C20	C17	H32	120.062

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/STO-3G

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)