CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-726.460318
Energy at 298.15K
HF Energy	-724.756573
Nuclear repulsion energy	1280.708680

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 MP2=FULL/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3050	4.61
2	A	3207	3041	11.75
3	A	3197	3030	25.69
4	A	3186	3020	0.01
5	A	3172	3007	6.56
6	A	3040	2882	7.26
7	A	1603	1520	0.16
8	A	1583	1500	4.26
9	A	1535	1455	2.61
10	A	1493	1415	14.23
11	A	1388	1316	5.03
12	A	1318	1249	0.12
13	A	1249	1184	0.28
14	A	1240	1175	0.13
15	A	1195	1133	0.16
16	A	1111	1053	6.80
17	A	1057	1002	0.02
18	A	1019	966	0.07
19	A	932	883	0.00
20	A	923	875	0.10
21	A	895	849	0.40
22	A	847	803	0.02
23	A	829	786	1.22
24	A	739	701	39.79
25	A	696	660	22.21
26	A	663	629	0.00
27	A	647	614	0.95
28	A	476	451	3.37
29	A	416	394	0.05
30	A	272	258	0.12
31	A	216	205	0.51
32	A	84	80	0.29
33	A	44	42	0.01
34	E	3217	3050	21.27
34	E	3217	3050	21.27
35	E	3207	3040	14.42
35	E	3207	3040	14.42
36	E	3196	3030	5.74
36	E	3196	3030	5.74
37	E	3186	3020	0.08
37	E	3186	3020	0.08
38	E	3172	3007	4.14
38	E	3172	3007	4.14
39	E	1598	1515	8.50
39	E	1598	1515	8.50
40	E	1587	1504	0.47
40	E	1587	1504	0.47
41	E	1536	1456	26.47
41	E	1536	1456	26.47
42	E	1499	1421	5.41
42	E	1499	1421	5.41
43	E	1403	1330	0.29
43	E	1403	1330	0.29
44	E	1343	1273	0.94
44	E	1343	1273	0.94
45	E	1274	1208	1.82
45	E	1274	1208	1.82
46	E	1248	1183	2.40
46	E	1248	1183	2.40
47	E	1241	1176	0.02
47	E	1241	1176	0.02
48	E	1215	1152	0.02
48	E	1215	1152	0.02
49	E	1103	1045	0.35
49	E	1103	1045	0.35
50	E	1056	1001	8.51
50	E	1056	1001	8.51
51	E	1026	973	0.23
51	E	1026	973	0.23
52	E	927	879	0.05
52	E	927	879	0.05
53	E	923	875	0.29
53	E	923	875	0.29
54	E	893	846	1.97
54	E	893	846	1.97
55	E	863	818	0.57
55	E	863	818	0.57
56	E	843	799	0.02
56	E	843	799	0.02
57	E	749	710	47.76
57	E	749	710	47.76
58	E	687	651	36.05
58	E	687	651	36.05
59	E	656	622	0.76
59	E	656	622	0.76
60	E	626	593	10.85
60	E	626	593	10.85
61	E	504	478	5.99
61	E	504	478	5.99
62	E	413	391	0.14
62	E	413	391	0.14
63	E	299	284	0.60
63	E	299	284	0.60
64	E	237	225	0.70
64	E	237	225	0.70
65	E	61	58	0.16
65	E	61	58	0.16
66	E	32	30	0.04
66	E	32	30	0.04

Unscaled Zero Point Vibrational Energy (zpe) 63563.0 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 60257.7 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 MP2=FULL/3-21G*

A	B	C
0.01296	0.01296	0.00766

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.864
H2	0.000	0.000	1.967
C3	0.000	1.463	0.396
C4	1.267	-0.731	0.396
C5	-1.267	-0.731	0.396
C6	0.681	1.869	-0.768
C7	1.278	-1.524	-0.768
C8	-1.959	-0.344	-0.768
C9	-0.747	2.417	1.118
C10	2.467	-0.562	1.118
C11	-1.720	-1.856	1.118
C12	0.617	3.206	-1.201
C13	2.468	-2.138	-1.201
C14	-3.085	-1.068	-1.201
C15	-0.807	3.754	0.691
C16	3.654	-1.178	0.691
C17	-2.847	-2.576	0.691
C18	-0.126	4.152	-0.475
C19	3.659	-1.967	-0.475
C20	-3.533	-2.185	-0.475
H21	1.272	1.141	-1.318
H22	0.352	-1.672	-1.318
H23	-1.625	0.531	-1.318
H24	-1.283	2.109	2.014
H25	2.468	0.057	2.014
H26	-1.185	-2.166	2.014
H27	1.150	3.507	-2.100
H28	2.462	-2.749	-2.100
H29	-3.612	-0.757	-2.100
H30	-1.381	4.480	1.261
H31	4.570	-1.044	1.261
H32	-3.189	-3.436	1.261
H33	-0.170	5.186	-0.807
H34	4.576	-2.446	-0.807
H35	-4.406	-2.740	-0.807

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		1.1027	1.5357	1.5357	1.5357	2.5730	2.5730	2.5730	2.5428	2.5428	2.5428	3.8632	3.8632	3.8632	3.8434	3.8434	3.8434	4.3643	4.3643	4.3643	2.7720	2.7720	2.7720	2.7235	2.7235	2.7235	4.7335	4.7335	4.7335	4.7046	4.7046	4.7046	5.4511	5.4511	5.4511
H2	1.1027		2.1461	2.1461	2.1461	3.3816	3.3816	3.3816	2.6687	2.6687	2.6687	4.5491	4.5491	4.5491	4.0460	4.0460	4.0460	4.8182	4.8182	4.8182	3.7031	3.7031	3.7031	2.4691	2.4691	2.4691	5.4917	5.4917	5.4917	4.7406	4.7406	4.7406	5.8835	5.8835	5.8835
C3	1.5357	2.1461		2.5337	2.5337	1.4089	3.4515	2.9086	1.4106	3.2719	3.8067	2.4438	4.6481	4.2984	2.4467	4.5181	4.9503	2.8296	5.0901	5.1523	2.1592	3.5909	2.5393	2.1638	3.2689	4.1459	3.4254	5.4806	4.9202	3.4289	5.2837	5.9090	3.9164	6.1372	6.2070
C4	1.5357	2.1461	2.5337		2.5337	2.9086	1.4089	3.4515	3.8067	1.4106	3.2719	4.2984	2.4438	4.6481	4.9503	2.4467	4.5181	5.1523	2.8296	5.0901	2.5393	2.1592	3.5909	4.1459	2.1638	3.2689	4.9202	3.4254	5.4806	5.9090	3.4289	5.2837	6.2070	3.9164	6.1372
C5	1.5357	2.1461	2.5337	2.5337		3.4515	2.9086	1.4089	3.2719	3.8067	1.4106	4.6481	4.2984	2.4438	4.5181	4.9503	2.4467	5.0901	5.1523	2.8296	3.5909	2.5393	2.1592	3.2689	4.1459	2.1638	5.4806	4.9202	3.4254	5.2837	5.9090	3.4289	6.1372	6.2070	3.9164
C6	2.5730	3.3816	1.4089	2.9086	3.4515		3.4453	3.4453	2.4286	3.5570	4.8161	1.4069	4.4079	4.7957	2.8103	4.4997	5.8596	2.4395	4.8646	5.8549	1.0868	3.5988	2.7221	3.4146	3.7705	5.2442	2.1626	5.1257	5.2061	3.8974	5.2654	6.8731	3.4248	5.8125	6.8648
C7	2.5730	3.3816	3.4515	1.4089	2.9086	3.4453		3.4453	4.8161	2.4286	3.5570	4.7957	1.4069	4.4079	5.8596	2.8103	4.4997	5.8549	2.4395	4.8646	2.7221	1.0868	3.5988	5.2442	3.4146	3.7705	5.2061	2.1626	5.1257	6.8731	3.8974	5.2654	6.8648	3.4248	5.8125
C8	2.5730	3.3816	2.9086	3.4515	1.4089	3.4453	3.4453		3.5570	4.8161	2.4286	4.4079	4.7957	1.4069	4.4997	5.8596	2.8103	4.8646	5.8549	2.4395	3.5988	2.7221	1.0868	3.7705	5.2442	3.4146	5.1257	5.2061	2.1626	5.2654	6.8731	3.8974	5.8125	6.8648	3.4248
C9	2.5428	2.6687	1.4106	3.8067	3.2719	2.4286	4.8161	3.5570		4.3823	4.3823	2.8041	6.0382	4.7951	1.4042	5.6990	5.4338	2.4354	6.4164	5.6105	3.4119	4.8857	3.2037	1.0892	4.0880	4.6904	3.8913	6.8810	5.3517	2.1625	6.3461	6.3438	3.4210	7.4626	6.6101
C10	2.5428	2.6687	3.2719	1.4106	3.8067	3.5570	2.4286	4.8161	4.3823		4.3823	4.7951	2.8041	6.0382	5.4338	1.4042	5.6990	5.6105	2.4354	6.4164	3.2037	3.4119	4.8857	4.6904	1.0892	4.0880	5.3517	3.8913	6.8810	6.3438	2.1625	6.3461	6.6101	3.4210	7.4626
C11	2.5428	2.6687	3.8067	3.2719	1.4106	4.8161	3.5570	2.4286	4.3823	4.3823		6.0382	4.7951	2.8041	5.6990	5.4338	1.4042	6.4164	5.6105	2.4354	4.8857	3.2037	3.4119	4.0880	4.6904	1.0892	6.8810	5.3517	3.8913	6.3461	6.3438	2.1625	7.4626	6.6101	3.4210
C12	3.8632	4.5491	2.4438	4.2984	4.6481	1.4069	4.7957	4.4079	2.8041	4.7951	6.0382		5.6546	5.6546	2.4313	5.6584	7.0010	1.4058	6.0445	6.8421	2.1689	4.8868	3.4921	3.8932	4.8663	6.5148	1.0872	6.2987	5.8653	3.4180	6.3045	8.0416	2.1671	6.9112	7.7939
C13	3.8632	4.5491	4.6481	2.4438	4.2984	4.4079	1.4069	4.7957	6.0382	2.8041	4.7951	5.6546		5.6546	7.0010	2.4313	5.6584	6.8421	1.4058	6.0445	3.4921	2.1689	4.8868	6.5148	3.8932	4.8663	5.8653	1.0872	6.2987	8.0416	3.4180	6.3045	7.7939	2.1671	6.9112
C14	3.8632	4.5491	4.2984	4.6481	2.4438	4.7957	4.4079	1.4069	4.7951	6.0382	2.8041	5.6546	5.6546		5.6584	7.0010	2.4313	6.0445	6.8421	1.4058	4.8868	3.4921	2.1689	4.8663	6.5148	3.8932	6.2987	5.8653	1.0872	6.3045	8.0416	3.4180	6.9112	7.7939	2.1671
C15	3.8434	4.0460	2.4467	4.9503	4.5181	2.8103	5.8596	4.4997	1.4042	5.4338	5.6990	2.4313	7.0010	5.6584		6.6502	6.6502	1.4077	7.3506	6.6373	3.8969	5.9012	3.8845	2.1641	5.1134	6.0773	3.4180	7.7954	6.0002	1.0871	7.2291	7.5952	2.1682	8.3462	7.5738
C16	3.8434	4.0460	4.5181	2.4467	4.9503	4.4997	2.8103	5.8596	5.6990	1.4042	5.4338	5.6584	2.4313	7.0010	6.6502		6.6502	6.6373	1.4077	7.3506	3.8845	3.8969	5.9012	6.0773	2.1641	5.1134	6.0002	3.4180	7.7954	7.5952	1.0871	7.2291	7.5738	2.1682	8.3462
C17	3.8434	4.0460	4.9503	4.5181	2.4467	5.8596	4.4997	2.8103	5.4338	5.6990	1.4042	7.0010	5.6584	2.4313	6.6502	6.6502		7.3506	6.6373	1.4077	5.9012	3.8845	3.8969	5.1134	6.0773	2.1641	7.7954	6.0002	3.4180	7.2291	7.5952	1.0871	8.3462	7.5738	2.1682
C18	4.3643	4.8182	2.8296	5.1523	5.0901	2.4395	5.8549	4.8646	2.4354	5.6105	6.4164	1.4058	6.8421	6.0445	1.4077	6.6373	7.3506		7.1949	7.1949	3.4250	5.9047	4.0088	3.4219	5.4491	6.8725	2.1650	7.5478	6.2368	2.1672	7.2154	8.3651	1.0868	8.1086	8.1200
C19	4.3643	4.8182	5.0901	2.8296	5.1523	4.8646	2.4395	5.8549	6.4164	2.4354	5.6105	6.0445	1.4058	6.8421	7.3506	1.4077	6.6373	7.1949		7.1949	4.0088	3.4250	5.9047	6.8725	3.4219	5.4491	6.2368	2.1650	7.5478	8.3651	2.1672	7.2154	8.1200	1.0868	8.1086
C20	4.3643	4.8182	5.1523	5.0901	2.8296	5.8549	4.8646	2.4395	5.6105	6.4164	2.4354	6.8421	6.0445	1.4058	6.6373	7.3506	1.4077	7.1949	7.1949		5.9047	4.0088	3.4250	5.4491	6.8725	3.4219	7.5478	6.2368	2.1650	7.2154	8.3651	2.1672	8.1086	8.1200	1.0868
H21	2.7720	3.7031	2.1592	2.5393	3.5909	1.0868	2.7221	3.5988	3.4119	3.2037	4.8857	2.1689	3.4921	4.8868	3.8969	3.8845	5.9012	3.4250	4.0088	5.9047		2.9603	2.9603	4.3097	3.7032	5.2992	2.4941	4.1431	5.2982	4.9840	4.7230	6.8927	4.3242	4.9035	6.8971
H22	2.7720	3.7031	3.5909	2.1592	2.5393	3.5988	1.0868	2.7221	4.8857	3.4119	3.2037	4.8868	2.1689	3.4921	5.9012	3.8969	3.8845	5.9047	3.4250	4.0088	2.9603		2.9603	5.2992	4.3097	3.7032	5.2982	2.4941	4.1431	6.8927	4.9840	4.7230	6.8971	4.3242	4.9035
H23	2.7720	3.7031	2.5393	3.5909	2.1592	2.7221	3.5988	1.0868	3.2037	4.8857	3.4119	3.4921	4.8868	2.1689	3.8845	5.9012	3.8969	4.0088	5.9047	3.4250	2.9603	2.9603		3.7032	5.2992	4.3097	4.1431	5.2982	2.4941	4.7230	6.8927	4.9840	4.9035	6.8971	4.3242
H24	2.7235	2.4691	2.1638	4.1459	3.2689	3.4146	5.2442	3.7705	1.0892	4.6904	4.0880	3.8932	6.5148	4.8663	2.1641	6.0773	5.1134	3.4219	6.8725	5.4491	4.3097	5.2992	3.7032		4.2758	4.2758	4.9805	7.3864	5.5287	2.4895	6.6909	5.9114	4.3206	7.9396	6.4207
H25	2.7235	2.4691	3.2689	2.1638	4.1459	3.7705	3.4146	5.2442	4.0880	1.0892	4.6904	4.8663	3.8932	6.5148	5.1134	2.1641	6.0773	5.4491	3.4219	6.8725	3.7032	4.3097	5.2992	4.2758		4.2758	5.5287	4.9805	7.3864	5.9114	2.4895	6.6909	6.4207	4.3206	7.9396
H26	2.7235	2.4691	4.1459	3.2689	2.1638	5.2442	3.7705	3.4146	4.6904	4.0880	1.0892	6.5148	4.8663	3.8932	6.0773	5.1134	2.1641	6.8725	5.4491	3.4219	5.2992	3.7032	4.3097	4.2758	4.2758		7.3864	5.5287	4.9805	6.6909	5.9114	2.4895	7.9396	6.4207	4.3206
H27	4.7335	5.4917	3.4254	4.9202	5.4806	2.1626	5.2061	5.1257	3.8913	5.3517	6.8810	1.0872	5.8653	6.2987	3.4180	6.0002	7.7954	2.1650	6.2368	7.5478	2.4941	5.2982	4.1431	4.9805	5.5287	7.3864		6.3922	6.3922	4.3191	6.6108	8.8504	2.4969	6.9885	8.4598
H28	4.7335	5.4917	5.4806	3.4254	4.9202	5.1257	2.1626	5.2061	6.8810	3.8913	5.3517	6.2987	1.0872	5.8653	7.7954	3.4180	6.0002	7.5478	2.1650	6.2368	4.1431	2.4941	5.2982	7.3864	4.9805	5.5287	6.3922		6.3922	8.8504	4.3191	6.6108	8.4598	2.4969	6.9885
H29	4.7335	5.4917	4.9202	5.4806	3.4254	5.2061	5.1257	2.1626	5.3517	6.8810	3.8913	5.8653	6.2987	1.0872	6.0002	7.7954	3.4180	6.2368	7.5478	2.1650	5.2982	4.1431	2.4941	5.5287	7.3864	4.9805	6.3922	6.3922		6.6108	8.8504	4.3191	6.9885	8.4598	2.4969
H30	4.7046	4.7406	3.4289	5.9090	5.2837	3.8974	6.8731	5.2654	2.1625	6.3438	6.3461	3.4180	8.0416	6.3045	1.0871	7.5952	7.2291	2.1672	8.3651	7.2154	4.9840	6.8927	4.7230	2.4895	5.9114	6.6909	4.3191	8.8504	6.6108		8.1195	8.1195	2.4988	9.3664	8.0966
H31	4.7046	4.7406	5.2837	3.4289	5.9090	5.2654	3.8974	6.8731	6.3461	2.1625	6.3438	6.3045	3.4180	8.0416	7.2291	1.0871	7.5952	7.2154	2.1672	8.3651	4.7230	4.9840	6.8927	6.6909	2.4895	5.9114	6.6108	4.3191	8.8504	8.1195		8.1195	8.0966	2.4988	9.3664
H32	4.7046	4.7406	5.9090	5.2837	3.4289	6.8731	5.2654	3.8974	6.3438	6.3461	2.1625	8.0416	6.3045	3.4180	7.5952	7.2291	1.0871	8.3651	7.2154	2.1672	6.8927	4.7230	4.9840	5.9114	6.6909	2.4895	8.8504	6.6108	4.3191	8.1195	8.1195		9.3664	8.0966	2.4988
H33	5.4511	5.8835	3.9164	6.2070	6.1372	3.4248	6.8648	5.8125	3.4210	6.6101	7.4626	2.1671	7.7939	6.9112	2.1682	7.5738	8.3462	1.0868	8.1200	8.1086	4.3242	6.8971	4.9035	4.3206	6.4207	7.9396	2.4969	8.4598	6.9885	2.4988	8.0966	9.3664		8.9870	8.9870
H34	5.4511	5.8835	6.1372	3.9164	6.2070	5.8125	3.4248	6.8648	7.4626	3.4210	6.6101	6.9112	2.1671	7.7939	8.3462	2.1682	7.5738	8.1086	1.0868	8.1200	4.9035	4.3242	6.8971	7.9396	4.3206	6.4207	6.9885	2.4969	8.4598	9.3664	2.4988	8.0966	8.9870		8.9870
H35	5.4511	5.8835	6.2070	6.1372	3.9164	6.8648	5.8125	3.4248	6.6101	7.4626	3.4210	7.7939	6.9112	2.1671	7.5738	8.3462	2.1682	8.1200	8.1086	1.0868	6.8971	4.9035	4.3242	6.4207	7.9396	4.3206	8.4598	6.9885	2.4969	8.0966	9.3664	2.4988	8.9870	8.9870

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	121.741	C1	C3	C9	119.262
C1	C4	C7	121.741	C1	C4	C10	119.262
C1	C5	C8	121.741	C1	C5	C11	119.262
H2	C1	C3	107.726	H2	C1	C4	107.726
H2	C1	C5	107.726	C3	C1	C4	111.159
C3	C1	C5	111.159	C3	C6	C12	120.425
C3	C6	H21	119.248	C3	C9	C15	120.741
C3	C9	H24	119.349	C4	C1	C5	111.159
C4	C7	C13	120.425	C4	C7	H22	119.248
C4	C10	C16	120.741	C4	C10	H25	119.349
C5	C8	C14	120.425	C5	C8	H23	119.249
C5	C11	C17	120.741	C5	C11	H26	119.349
C6	C3	C9	118.942	C6	C12	C18	120.296
C6	C12	H27	119.695	C7	C4	C10	118.942
C7	C13	C19	120.296	C7	C13	H28	119.695
C8	C5	C11	118.942	C8	C14	C20	120.296
C8	C14	H29	119.695	C9	C15	C18	120.020
C9	C15	H30	119.911	C10	C16	C19	120.021
C10	C16	H31	119.911	C11	C17	C20	120.021
C11	C17	H32	119.911	C12	C5	H21	26.802
C12	C18	C15	119.574	C12	C18	H33	120.242
C13	C7	H22	120.318	C13	C19	C16	119.574
C13	C19	H34	120.242	C14	C8	H23	120.318
C14	C20	C17	119.574	C14	C20	H35	120.242
C15	C9	H24	119.910	C15	C18	H33	120.183
C16	C10	H25	119.910	C16	C19	H34	120.183
C17	C11	H26	119.910	C17	C20	H35	120.183
C18	C12	H27	120.009	C18	C15	H30	120.068
C19	C13	H28	120.009	C19	C16	H31	120.068
C20	C14	H29	120.009	C20	C17	H32	120.068

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: MP2=FULL/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: MP2=FULL/3-21G*

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)