CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-311G*

	hartrees
Energy at 0K	-733.107476
Energy at 298.15K
HF Energy	-732.159202
Nuclear repulsion energy	1284.079868

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3217	3217	9.79
2	A	3210	3210	13.15
3	A	3199	3199	49.17
4	A	3188	3188	0.03
5	A	3179	3179	6.15
6	A	3040	3040	11.47
7	A	1657	1657	0.04
8	A	1632	1632	3.34
9	A	1537	1537	1.38
10	A	1487	1487	13.37
11	A	1371	1371	1.10
12	A	1344	1344	1.30
13	A	1216	1216	0.50
14	A	1193	1193	0.06
15	A	1192	1192	0.05
16	A	1112	1112	11.32
17	A	1054	1054	0.10
18	A	1019	1019	0.07
19	A	942	942	0.00
20	A	935	935	0.00
21	A	910	910	1.27
22	A	848	848	0.00
23	A	830	830	2.06
24	A	737	737	44.50
25	A	692	692	26.21
26	A	657	657	0.14
27	A	631	631	0.66
28	A	472	472	3.58
29	A	412	412	0.02
30	A	271	271	0.09
31	A	215	215	0.44
32	A	84	84	0.32
33	A	43	43	0.00
34	E	3216	3216	22.18
34	E	3216	3216	22.20
35	E	3209	3209	39.30
35	E	3209	3209	39.31
36	E	3199	3199	12.69
36	E	3199	3199	12.70
37	E	3188	3188	0.37
37	E	3188	3188	0.37
38	E	3179	3179	6.59
38	E	3179	3179	6.59
39	E	1652	1652	10.82
39	E	1652	1652	10.81
40	E	1636	1636	0.49
40	E	1636	1636	0.49
41	E	1537	1537	24.50
41	E	1537	1537	24.50
42	E	1494	1494	5.97
42	E	1494	1494	5.97
43	E	1379	1379	0.73
43	E	1379	1379	0.73
44	E	1373	1373	1.07
44	E	1373	1373	1.07
45	E	1292	1292	3.19
45	E	1292	1292	3.19
46	E	1221	1221	0.42
46	E	1221	1221	0.42
47	E	1214	1214	1.41
47	E	1214	1214	1.41
48	E	1192	1192	0.01
48	E	1192	1192	0.01
49	E	1108	1108	0.49
49	E	1108	1108	0.49
50	E	1057	1057	8.28
50	E	1057	1057	8.28
51	E	1019	1019	1.35
51	E	1019	1019	1.35
52	E	940	940	0.08
52	E	940	940	0.08
53	E	935	935	0.02
53	E	935	935	0.02
54	E	911	911	2.34
54	E	911	911	2.34
55	E	875	875	0.82
55	E	875	875	0.82
56	E	845	845	0.03
56	E	845	845	0.03
57	E	753	753	40.94
57	E	753	753	40.94
58	E	686	686	35.80
58	E	686	686	35.80
59	E	636	636	1.53
59	E	636	636	1.53
60	E	613	613	11.41
60	E	613	613	11.41
61	E	500	500	4.62
61	E	500	500	4.63
62	E	408	408	0.17
62	E	408	408	0.17
63	E	299	299	0.53
63	E	299	299	0.53
64	E	232	232	0.58
64	E	232	232	0.58
65	E	62	62	0.18
65	E	62	62	0.18
66	E	26	26	0.04
66	E	26	26	0.04

Unscaled Zero Point Vibrational Energy (zpe) 63645.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 63645.6 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=FULL/6-311G*

A	B	C
0.01300	0.01300	0.00758

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

Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.766
H2	0.000	0.000	1.863
C3	0.000	1.465	0.341
C4	1.269	-0.733	0.341
C5	-1.269	-0.733	0.341
C6	0.707	1.926	-0.774
C7	1.314	-1.575	-0.774
C8	-2.021	-0.350	-0.774
C9	-0.765	2.382	1.073
C10	2.446	-0.529	1.073
C11	-1.681	-1.854	1.073
C12	0.647	3.269	-1.149
C13	2.508	-2.195	-1.149
C14	-3.155	-1.075	-1.149
C15	-0.825	3.724	0.703
C16	3.637	-1.148	0.703
C17	-2.812	-2.576	0.703
C18	-0.118	4.172	-0.414
C19	3.672	-1.984	-0.414
C20	-3.554	-2.188	-0.414
H21	1.317	1.236	-1.345
H22	0.412	-1.759	-1.345
H23	-1.729	0.523	-1.345
H24	-1.323	2.038	1.939
H25	2.426	0.127	1.939
H26	-1.103	-2.165	1.939
H27	1.204	3.609	-2.016
H28	2.523	-2.847	-2.016
H29	-3.728	-0.761	-2.016
H30	-1.419	4.418	1.287
H31	4.536	-0.980	1.287
H32	-3.117	-3.438	1.287
H33	-0.160	5.217	-0.703
H34	4.598	-2.470	-0.703
H35	-4.438	-2.747	-0.703

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		1.0967	1.5256	1.5256	1.5256	2.5652	2.5652	2.5652	2.5210	2.5210	2.5210	3.8440	3.8440	3.8440	3.8143	3.8143	3.8143	4.3377	4.3377	4.3377	2.7789	2.7789	2.7789	2.6978	2.6978	2.6978	4.7131	4.7131	4.7131	4.6698	4.6698	4.6698	5.4220	5.4220	5.4220
H2	1.0967		2.1125	2.1125	2.1125	3.3408	3.3408	3.3408	2.6239	2.6239	2.6239	4.4923	4.4923	4.4923	3.9862	3.9862	3.9862	4.7546	4.7546	4.7546	3.6820	3.6820	3.6820	2.4308	2.4308	2.4308	5.4331	5.4331	5.4331	4.6763	4.6763	4.6763	5.8159	5.8159	5.8159
C3	1.5256	2.1125		2.5376	2.5376	1.3983	3.4949	2.9366	1.4012	3.2393	3.7916	2.4279	4.6804	4.3155	2.4314	4.4928	4.9367	2.8130	5.0944	5.1528	2.1523	3.6617	2.5925	2.1522	3.1985	4.1166	3.4059	5.5243	4.9402	3.4103	5.2392	5.8865	3.8975	6.1410	6.2069
C4	1.5256	2.1125	2.5376		2.5376	2.9366	1.3983	3.4949	3.7916	1.4012	3.2393	4.3155	2.4279	4.6804	4.9367	2.4314	4.4928	5.1528	2.8130	5.0944	2.5925	2.1523	3.6617	4.1166	2.1522	3.1985	4.9402	3.4059	5.5243	5.8865	3.4103	5.2392	6.2069	3.8975	6.1410
C5	1.5256	2.1125	2.5376	2.5376		3.4949	2.9366	1.3983	3.2393	3.7916	1.4012	4.6804	4.3155	2.4279	4.4928	4.9367	2.4314	5.0944	5.1528	2.8130	3.6617	2.5925	2.1523	3.1985	4.1166	2.1522	5.5243	4.9402	3.4059	5.2392	5.8865	3.4103	6.1410	6.2069	3.8975
C6	2.5652	3.3408	1.3983	2.9366	3.4949		3.5532	3.5532	2.4060	3.5295	4.8373	1.3965	4.5124	4.9050	2.7859	4.4954	5.9021	2.4205	4.9200	5.9345	1.0839	3.7404	2.8689	3.3904	3.6807	5.2314	2.1500	5.2556	5.3321	3.8706	5.2296	6.9023	3.4041	5.8701	6.9505
C7	2.5652	3.3408	3.4949	1.3983	2.9366	3.5532		3.5532	4.8373	2.4060	3.5295	4.9050	1.3965	4.5124	5.9021	2.7859	4.4954	5.9345	2.4205	4.9200	2.8689	1.0839	3.7404	5.2314	3.3904	3.6807	5.3321	2.1500	5.2556	6.9023	3.8706	5.2296	6.9505	3.4041	5.8701
C8	2.5652	3.3408	2.9366	3.4949	1.3983	3.5532	3.5532		3.5295	4.8373	2.4060	4.5124	4.9050	1.3965	4.4954	5.9021	2.7859	4.9200	5.9345	2.4205	3.7404	2.8689	1.0839	3.6807	5.2314	3.3904	5.2556	5.3321	2.1500	5.2296	6.9023	3.8706	5.8701	6.9505	3.4041
C9	2.5210	2.6239	1.4012	3.7916	3.2393	2.4060	4.8373	3.5295		4.3340	4.3341	2.7786	6.0502	4.7541	1.3925	5.6548	5.3771	2.4155	6.4007	5.5574	3.3916	4.9382	3.1996	1.0860	4.0026	4.6411	3.8634	6.9070	5.3106	2.1490	6.2813	6.2813	3.3994	7.4472	6.5540
C10	2.5210	2.6239	3.2393	1.4012	3.7916	3.5295	2.4060	4.8373	4.3340		4.3340	4.7541	2.7786	6.0502	5.3771	1.3925	5.6548	5.5574	2.4155	6.4007	3.1996	3.3916	4.9382	4.6411	1.0860	4.0026	5.3106	3.8634	6.9070	6.2813	2.1490	6.2813	6.5540	3.3994	7.4472
C11	2.5210	2.6239	3.7916	3.2393	1.4012	4.8373	3.5295	2.4060	4.3341	4.3340		6.0502	4.7541	2.7786	5.6548	5.3771	1.3925	6.4007	5.5574	2.4155	4.9382	3.1996	3.3916	4.0026	4.6411	1.0860	6.9070	5.3106	3.8634	6.2813	6.2813	2.1490	7.4472	6.5540	3.3994
C12	3.8440	4.4923	2.4279	4.3155	4.6804	1.3965	4.9050	4.5124	2.7786	4.7541	6.0502		5.7725	5.7725	2.4090	5.6465	7.0403	1.3934	6.1068	6.9267	2.1502	5.0376	3.6367	3.8646	4.7516	6.4907	1.0848	6.4565	6.0111	3.3945	6.2546	8.0679	2.1544	6.9818	7.8897
C13	3.8440	4.4923	4.6804	2.4279	4.3155	4.5124	1.3965	4.9050	6.0502	2.7786	4.7541	5.7725		5.7725	7.0403	2.4090	5.6465	6.9267	1.3934	6.1068	3.6367	2.1502	5.0376	6.4907	3.8646	4.7516	6.0111	1.0848	6.4565	8.0679	3.3945	6.2546	7.8897	2.1544	6.9818
C14	3.8440	4.4923	4.3155	4.6804	2.4279	4.9050	4.5124	1.3965	4.7541	6.0502	2.7786	5.7725	5.7725		5.6465	7.0403	2.4090	6.1068	6.9267	1.3934	5.0376	3.6367	2.1502	4.7516	6.4907	3.8646	6.4565	6.0111	1.0848	6.2546	8.0679	3.3945	6.9818	7.8897	2.1544
C15	3.8143	3.9862	2.4314	4.9367	4.4928	2.7859	5.9021	4.4954	1.3925	5.3771	5.6548	2.4090	7.0403	5.6465		6.6056	6.6056	1.3959	7.3517	6.6069	3.8697	5.9819	3.9062	2.1489	5.0030	6.0230	3.3945	7.8599	5.9946	1.0847	7.1556	7.5422	2.1563	8.3509	7.5432
C16	3.8143	3.9862	4.4928	2.4314	4.9367	4.4954	2.7859	5.9021	5.6548	1.3925	5.3771	5.6465	2.4090	7.0403	6.6056		6.6056	6.6069	1.3959	7.3517	3.9062	3.8697	5.9819	6.0230	2.1489	5.0030	5.9946	3.3945	7.8599	7.5422	1.0847	7.1556	7.5432	2.1563	8.3509
C17	3.8143	3.9862	4.9367	4.4928	2.4314	5.9021	4.4954	2.7859	5.3771	5.6548	1.3925	7.0403	5.6465	2.4090	6.6056	6.6056		7.3517	6.6069	1.3959	5.9819	3.9062	3.8697	5.0030	6.0230	2.1489	7.8599	5.9946	3.3945	7.1556	7.5422	1.0847	8.3509	7.5432	2.1563
C18	4.3377	4.7546	2.8130	5.1528	5.0944	2.4205	5.9345	4.9200	2.4155	5.5574	6.4007	1.3934	6.9267	6.1068	1.3959	6.6069	7.3517		7.2297	7.2297	3.3988	6.0274	4.0965	3.3978	5.3267	6.8312	2.1523	7.6694	6.3196	2.1553	7.1486	8.3550	1.0844	8.1511	8.1622
C19	4.3377	4.7546	5.0944	2.8130	5.1528	4.9200	2.4205	5.9345	6.4007	2.4155	5.5574	6.1068	1.3934	6.9267	7.3517	1.3959	6.6069	7.2297		7.2297	4.0965	3.3988	6.0274	6.8312	3.3978	5.3267	6.3196	2.1523	7.6694	8.3550	2.1553	7.1486	8.1622	1.0844	8.1511
C20	4.3377	4.7546	5.1528	5.0944	2.8130	5.9345	4.9200	2.4205	5.5574	6.4007	2.4155	6.9267	6.1068	1.3934	6.6069	7.3517	1.3959	7.2297	7.2297		6.0274	4.0965	3.3988	5.3267	6.8312	3.3978	7.6694	6.3196	2.1523	7.1486	8.3550	2.1553	8.1511	8.1622	1.0844
H21	2.7789	3.6820	2.1523	2.5925	3.6617	1.0839	2.8689	3.7404	3.3916	3.1996	4.9382	2.1502	3.6367	5.0376	3.8697	3.9062	5.9819	3.3988	4.0965	6.0274		3.1288	3.1288	4.2899	3.6395	5.3114	2.4684	4.3100	5.4672	4.9544	4.7116	6.9598	4.2944	4.9903	7.0283
H22	2.7789	3.6820	3.6617	2.1523	2.5925	3.7404	1.0839	2.8689	4.9382	3.3916	3.1996	5.0376	2.1502	3.6367	5.9819	3.8697	3.9062	6.0274	3.3988	4.0965	3.1288		3.1288	5.3114	4.2899	3.6395	5.4672	2.4684	4.3100	6.9598	4.9544	4.7116	7.0283	4.2944	4.9903
H23	2.7789	3.6820	2.5925	3.6617	2.1523	2.8689	3.7404	1.0839	3.1996	4.9382	3.3916	3.6367	5.0376	2.1502	3.9062	5.9819	3.8697	4.0965	6.0274	3.3988	3.1288	3.1288		3.6395	5.3114	4.2899	4.3100	5.4672	2.4684	4.7116	6.9598	4.9544	4.9903	7.0283	4.2944
H24	2.6978	2.4308	2.1522	4.1166	3.1985	3.3904	5.2314	3.6807	1.0860	4.6411	4.0026	3.8646	6.4907	4.7516	2.1489	6.0230	5.0030	3.3978	6.8312	5.3267	4.2899	5.3114	3.6395		4.2082	4.2082	4.9494	7.3687	5.4088	2.4703	6.6229	5.7988	4.2942	7.8966	6.2908
H25	2.6978	2.4308	3.1985	2.1522	4.1166	3.6807	3.3904	5.2314	4.0026	1.0860	4.6411	4.7516	3.8646	6.4907	5.0030	2.1489	6.0230	5.3267	3.3978	6.8312	3.6395	4.2899	5.3114	4.2082		4.2082	5.4088	4.9494	7.3687	5.7988	2.4703	6.6229	6.2908	4.2942	7.8966
H26	2.6978	2.4308	4.1166	3.1985	2.1522	5.2314	3.6807	3.3904	4.6411	4.0026	1.0860	6.4907	4.7516	3.8646	6.0230	5.0030	2.1489	6.8312	5.3267	3.3978	5.3114	3.6395	4.2899	4.2082	4.2082		7.3687	5.4088	4.9494	6.6229	5.7988	2.4703	7.8966	6.2908	4.2942
H27	4.7131	5.4331	3.4059	4.9402	5.5243	2.1500	5.3321	5.2556	3.8634	5.3106	6.9070	1.0848	6.0111	6.4565	3.3945	5.9946	7.8599	2.1523	6.3196	7.6694	2.4684	5.4672	4.3100	4.9494	5.4088	7.3687		6.5896	6.5896	4.2947	6.5625	8.9017	2.4837	7.0842	8.5995
H28	4.7131	5.4331	5.5243	3.4059	4.9402	5.2556	2.1500	5.3321	6.9070	3.8634	5.3106	6.4565	1.0848	6.0111	7.8599	3.3945	5.9946	7.6694	2.1523	6.3196	4.3100	2.4684	5.4672	7.3687	4.9494	5.4088	6.5896		6.5896	8.9017	4.2947	6.5625	8.5995	2.4837	7.0842
H29	4.7131	5.4331	4.9402	5.5243	3.4059	5.3321	5.2556	2.1500	5.3106	6.9070	3.8634	6.0111	6.4565	1.0848	5.9946	7.8599	3.3945	6.3196	7.6694	2.1523	5.4672	4.3100	2.4684	5.4088	7.3687	4.9494	6.5896	6.5896		6.5625	8.9017	4.2947	7.0842	8.5995	2.4837
H30	4.6698	4.6763	3.4103	5.8865	5.2392	3.8706	6.9023	5.2296	2.1490	6.2813	6.2813	3.3945	8.0679	6.2546	1.0847	7.5422	7.1556	2.1553	8.3550	7.1486	4.9544	6.9598	4.7116	2.4703	5.7988	6.6229	4.2947	8.9017	6.5625		8.0378	8.0378	2.4866	9.3599	8.0259
H31	4.6698	4.6763	5.2392	3.4103	5.8865	5.2296	3.8706	6.9023	6.2813	2.1490	6.2813	6.2546	3.3945	8.0679	7.1556	1.0847	7.5422	7.1486	2.1553	8.3550	4.7116	4.9544	6.9598	6.6229	2.4703	5.7988	6.5625	4.2947	8.9017	8.0378		8.0378	8.0259	2.4866	9.3599
H32	4.6698	4.6763	5.8865	5.2392	3.4103	6.9023	5.2296	3.8706	6.2813	6.2813	2.1490	8.0679	6.2546	3.3945	7.5422	7.1556	1.0847	8.3550	7.1486	2.1553	6.9598	4.7116	4.9544	5.7988	6.6229	2.4703	8.9017	6.5625	4.2947	8.0378	8.0378		9.3599	8.0259	2.4866
H33	5.4220	5.8159	3.8975	6.2069	6.1410	3.4041	6.9505	5.8701	3.3994	6.5540	7.4472	2.1544	7.8897	6.9818	2.1563	7.5432	8.3509	1.0844	8.1622	8.1511	4.2944	7.0283	4.9903	4.2942	6.2908	7.8966	2.4837	8.5995	7.0842	2.4866	8.0259	9.3599		9.0397	9.0397
H34	5.4220	5.8159	6.1410	3.8975	6.2069	5.8701	3.4041	6.9505	7.4472	3.3994	6.5540	6.9818	2.1544	7.8897	8.3509	2.1563	7.5432	8.1511	1.0844	8.1622	4.9903	4.2944	7.0283	7.8966	4.2942	6.2908	7.0842	2.4837	8.5995	9.3599	2.4866	8.0259	9.0397		9.0397
H35	5.4220	5.8159	6.2069	6.1410	3.8975	6.9505	5.8701	3.4041	6.5540	7.4472	3.3994	7.8897	6.9818	2.1544	7.5432	8.3509	2.1563	8.1622	8.1511	1.0844	7.0283	4.9903	4.2944	6.2908	7.8966	4.2942	8.5995	7.0842	2.4837	8.0259	9.3599	2.4866	9.0397	9.0397

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.585	C1	C3	C9	118.882
C1	C4	C7	122.585	C1	C4	C10	118.882
C1	C5	C8	122.585	C1	C5	C11	118.882
H2	C1	C3	106.185	H2	C1	C4	106.185
H2	C1	C5	106.185	C3	C1	C4	112.548
C3	C1	C5	112.548	C3	C6	C12	120.620
C3	C6	H21	119.714	C3	C9	C15	120.991
C3	C9	H24	119.299	C4	C1	C5	112.548
C4	C7	C13	120.620	C4	C7	H22	119.714
C4	C10	C16	120.991	C4	C10	H25	119.299
C5	C8	C14	120.620	C5	C8	H23	119.714
C5	C11	C17	120.991	C5	C11	H26	119.299
C6	C3	C9	118.512	C6	C12	C18	120.362
C6	C12	H27	119.576	C7	C4	C10	118.512
C7	C13	C19	120.362	C7	C13	H28	119.576
C8	C5	C11	118.512	C8	C14	C20	120.362
C8	C14	H29	119.576	C9	C15	C18	120.050
C9	C15	H30	119.823	C10	C16	C19	120.050
C10	C16	H31	119.823	C11	C17	C20	120.050
C11	C17	H32	119.823	C12	C5	H21	26.441
C12	C18	C15	119.464	C12	C18	H33	120.288
C13	C7	H22	119.662	C13	C19	C16	119.464
C13	C19	H34	120.288	C14	C8	H23	119.662
C14	C20	C17	119.464	C14	C20	H35	120.288
C15	C9	H24	119.709	C15	C18	H33	120.247
C16	C10	H25	119.709	C16	C19	H34	120.247
C17	C11	H26	119.709	C17	C20	H35	120.247
C18	C12	H27	120.061	C18	C15	H30	120.127
C19	C13	H28	120.061	C19	C16	H31	120.127
C20	C14	H29	120.061	C20	C17	H32	120.127

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B2PLYP=FULL/6-311G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C19H16 (Triphenylmethane)

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)