CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-731.514691
Energy at 298.15K
HF Energy	-728.868605
Nuclear repulsion energy	1288.155825

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3273	3074	3.14
2	A	3262	3064	31.15
3	A	3255	3057	10.36
4	A	3245	3048	0.01
5	A	3232	3035	8.57
6	A	3081	2893	9.51
7	A	1669	1567	0.03
8	A	1646	1546	1.65
9	A	1543	1449	0.97
10	A	1499	1408	8.47
11	A	1472	1383	1.42
12	A	1360	1277	3.22
13	A	1223	1149	0.58
14	A	1211	1138	0.17
15	A	1202	1129	0.02
16	A	1121	1053	12.71
17	A	1060	996	0.07
18	A	1021	959	0.16
19	A	932	875	0.19
20	A	928	872	0.00
21	A	896	842	0.17
22	A	846	795	0.03
23	A	829	779	1.34
24	A	734	689	57.06
25	A	680	639	15.42
26	A	629	591	1.43
27	A	571	536	0.18
28	A	457	429	3.78
29	A	401	377	0.01
30	A	274	258	0.13
31	A	212	199	0.38
32	A	83	78	0.27
33	A	50	47	0.00
34	E	3273	3074	29.66
34	E	3273	3074	29.66
35	E	3262	3064	13.30
35	E	3262	3064	13.30
36	E	3255	3057	2.81
36	E	3255	3057	2.81
37	E	3245	3048	0.34
37	E	3245	3048	0.34
38	E	3232	3035	4.98
38	E	3232	3035	4.98
39	E	1664	1563	10.02
39	E	1664	1563	10.02
40	E	1650	1550	0.62
40	E	1650	1550	0.62
41	E	1544	1450	18.32
41	E	1544	1450	18.32
42	E	1501	1410	3.42
42	E	1501	1410	3.42
43	E	1483	1393	1.84
43	E	1483	1393	1.84
44	E	1376	1292	0.02
44	E	1376	1292	0.02
45	E	1304	1225	3.00
45	E	1304	1225	3.00
46	E	1235	1160	0.91
46	E	1235	1160	0.91
47	E	1222	1147	1.42
47	E	1222	1147	1.42
48	E	1202	1129	0.05
48	E	1202	1129	0.05
49	E	1116	1048	0.52
49	E	1116	1048	0.52
50	E	1063	999	8.54
50	E	1063	999	8.54
51	E	1020	958	1.25
51	E	1020	958	1.25
52	E	930	873	0.42
52	E	930	873	0.42
53	E	929	872	0.09
53	E	929	872	0.09
54	E	896	842	1.28
54	E	896	842	1.28
55	E	878	824	0.81
55	E	878	824	0.81
56	E	843	792	0.13
56	E	843	792	0.13
57	E	742	697	68.11
57	E	742	697	68.11
58	E	641	602	30.17
58	E	641	602	30.16
59	E	628	590	2.44
59	E	628	590	2.45
60	E	572	537	0.48
60	E	572	537	0.48
61	E	483	453	4.58
61	E	483	453	4.58
62	E	395	371	0.17
62	E	395	371	0.17
63	E	297	279	0.55
63	E	297	279	0.55
64	E	235	221	0.60
64	E	235	221	0.60
65	E	61	57	0.17
65	E	61	57	0.17
66	E	30	28	0.03
66	E	30	28	0.03

Unscaled Zero Point Vibrational Energy (zpe) 64153.3 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 60252.8 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/6-31+G**

A	B	C
0.01311	0.01311	0.00772

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.811
H2	0.000	0.000	1.907
C3	0.000	1.451	0.370
C4	1.257	-0.725	0.370
C5	-1.257	-0.725	0.370
C6	0.685	1.884	-0.772
C7	1.289	-1.535	-0.772
C8	-1.974	-0.349	-0.772
C9	-0.751	2.381	1.102
C10	2.438	-0.540	1.102
C11	-1.687	-1.841	1.102
C12	0.610	3.219	-1.179
C13	2.483	-2.138	-1.179
C14	-3.093	-1.081	-1.179
C15	-0.825	3.716	0.700
C16	3.630	-1.144	0.700
C17	-2.805	-2.572	0.700
C18	-0.144	4.138	-0.446
C19	3.656	-1.944	-0.446
C20	-3.512	-2.194	-0.446
H21	1.277	1.179	-1.343
H22	0.383	-1.696	-1.343
H23	-1.660	0.516	-1.343
H24	-1.286	2.052	1.986
H25	2.420	0.088	1.986
H26	-1.134	-2.139	1.986
H27	1.145	3.540	-2.064
H28	2.493	-2.762	-2.064
H29	-3.638	-0.778	-2.064
H30	-1.407	4.422	1.278
H31	4.533	-0.993	1.278
H32	-3.126	-3.429	1.278
H33	-0.197	5.173	-0.760
H34	4.578	-2.416	-0.760
H35	-4.381	-2.757	-0.760

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		1.0962	1.5163	1.5163	1.5163	2.5540	2.5540	2.5540	2.5140	2.5140	2.5140	3.8334	3.8334	3.8334	3.8075	3.8075	3.8075	4.3274	4.3274	4.3274	2.7673	2.7673	2.7673	2.6915	2.6915	2.6915	4.7019	4.7019	4.7019	4.6636	4.6636	4.6636	5.4097	5.4097	5.4097
H2	1.0962		2.1133	2.1133	2.1133	3.3458	3.3458	3.3458	2.6237	2.6237	2.6237	4.5010	4.5010	4.5010	3.9927	3.9927	3.9927	4.7628	4.7628	4.7628	3.6852	3.6852	3.6852	2.4226	2.4226	2.4226	5.4417	5.4417	5.4417	4.6825	4.6825	4.6825	5.8232	5.8232	5.8232
C3	1.5163	2.1133		2.5131	2.5131	1.4004	3.4471	2.9053	1.4018	3.2315	3.7708	2.4290	4.6310	4.2872	2.4325	4.4741	4.9155	2.8124	5.0558	5.1270	2.1537	3.6029	2.5618	2.1506	3.2130	4.0972	3.4062	5.4672	4.9127	3.4102	5.2288	5.8661	3.8948	6.0984	6.1791
C4	1.5163	2.1133	2.5131		2.5131	2.9053	1.4004	3.4471	3.7708	1.4018	3.2315	4.2872	2.4290	4.6310	4.9155	2.4325	4.4741	5.1270	2.8124	5.0558	2.5618	2.1537	3.6029	4.0972	2.1506	3.2130	4.9127	3.4062	5.4672	5.8661	3.4102	5.2288	6.1791	3.8948	6.0984
C5	1.5163	2.1133	2.5131	2.5131		3.4471	2.9053	1.4004	3.2315	3.7708	1.4018	4.6310	4.2872	2.4290	4.4741	4.9155	2.4325	5.0558	5.1270	2.8124	3.6029	2.5618	2.1537	3.2130	4.0972	2.1506	5.4672	4.9127	3.4062	5.2288	5.8661	3.4102	6.0984	6.1791	3.8948
C6	2.5540	3.3458	1.4004	2.9053	3.4471		3.4720	3.4720	2.4125	3.5298	4.7971	1.3981	4.4244	4.8198	2.7927	4.4729	5.8483	2.4240	4.8570	5.8607	1.0829	3.6373	2.7738	3.3939	3.7206	5.2059	2.1505	5.1501	5.2391	3.8753	5.2234	6.8523	3.4051	5.8006	6.8706
C7	2.5540	3.3458	3.4471	1.4004	2.9053	3.4720		3.4720	4.7971	2.4125	3.5298	4.8198	1.3981	4.4244	5.8483	2.7927	4.4729	5.8607	2.4240	4.8570	2.7738	1.0829	3.6373	5.2059	3.3939	3.7206	5.2391	2.1505	5.1501	6.8523	3.8753	5.2234	6.8706	3.4051	5.8006
C8	2.5540	3.3458	2.9053	3.4471	1.4004	3.4720	3.4720		3.5298	4.7971	2.4125	4.4244	4.8198	1.3981	4.4729	5.8483	2.7927	4.8570	5.8607	2.4240	3.6373	2.7738	1.0829	3.7206	5.2059	3.3939	5.1501	5.2391	2.1505	5.2234	6.8523	3.8753	5.8006	6.8706	3.4051
C9	2.5140	2.6237	1.4018	3.7708	3.2315	2.4125	4.7971	3.5298		4.3250	4.3250	2.7852	6.0073	4.7619	1.3953	5.6377	5.3773	2.4191	6.3665	5.5633	3.3961	4.8869	3.2060	1.0847	4.0122	4.6223	3.8680	6.8558	5.3236	2.1504	6.2719	6.2795	3.4009	7.4084	6.5610
C10	2.5140	2.6237	3.2315	1.4018	3.7708	3.5298	2.4125	4.7971	4.3250		4.3250	4.7619	2.7852	6.0073	5.3773	1.3953	5.6377	5.5633	2.4191	6.3665	3.2060	3.3961	4.8869	4.6223	1.0847	4.0122	5.3236	3.8680	6.8558	6.2795	2.1504	6.2719	6.5610	3.4009	7.4084
C11	2.5140	2.6237	3.7708	3.2315	1.4018	4.7971	3.5298	2.4125	4.3250	4.3250		6.0073	4.7619	2.7852	5.6377	5.3773	1.3953	6.3665	5.5633	2.4191	4.8869	3.2060	3.3961	4.0122	4.6223	1.0847	6.8558	5.3236	3.8680	6.2719	6.2795	2.1504	7.4084	6.5610	3.4009
C12	3.8334	4.5010	2.4290	4.2872	4.6310	1.3981	4.8198	4.4244	2.7852	4.7619	6.0073		5.6753	5.6753	2.4155	5.6291	6.9810	1.3966	6.0398	6.8433	2.1524	4.9229	3.5335	3.8699	4.8062	6.4634	1.0828	6.3328	5.9003	3.3988	6.2583	8.0124	2.1548	6.9049	7.7978
C13	3.8334	4.5010	4.6310	2.4290	4.2872	4.4244	1.3981	4.8198	6.0073	2.7852	4.7619	5.6753		5.6753	6.9810	2.4155	5.6291	6.8433	1.3966	6.0398	3.5335	2.1524	4.9229	6.4634	3.8699	4.8062	5.9003	1.0828	6.3328	8.0124	3.3988	6.2583	7.7978	2.1548	6.9049
C14	3.8334	4.5010	4.2872	4.6310	2.4290	4.8198	4.4244	1.3981	4.7619	6.0073	2.7852	5.6753	5.6753		5.6291	6.9810	2.4155	6.0398	6.8433	1.3966	4.9229	3.5335	2.1524	4.8062	6.4634	3.8699	6.3328	5.9003	1.0828	6.2583	8.0124	3.3988	6.9049	7.7978	2.1548
C15	3.8075	3.9927	2.4325	4.9155	4.4741	2.7927	5.8483	4.4729	1.3953	5.3773	5.6377	2.4155	6.9810	5.6291		6.5920	6.5920	1.3983	7.3091	6.5923	3.8756	5.9084	3.8865	2.1531	5.0339	6.0025	3.3985	7.7848	5.9793	1.0827	7.1555	7.5285	2.1561	8.3015	7.5284
C16	3.8075	3.9927	4.4741	2.4325	4.9155	4.4729	2.7927	5.8483	5.6377	1.3953	5.3773	5.6291	2.4155	6.9810	6.5920		6.5920	6.5923	1.3983	7.3091	3.8865	3.8756	5.9084	6.0025	2.1531	5.0339	5.9793	3.3985	7.7848	7.5285	1.0827	7.1555	7.5284	2.1561	8.3015
C17	3.8075	3.9927	4.9155	4.4741	2.4325	5.8483	4.4729	2.7927	5.3773	5.6377	1.3953	6.9810	5.6291	2.4155	6.5920	6.5920		7.3091	6.5923	1.3983	5.9084	3.8865	3.8756	5.0339	6.0025	2.1531	7.7848	5.9793	3.3985	7.1555	7.5285	1.0827	8.3015	7.5284	2.1561
C18	4.3274	4.7628	2.8124	5.1270	5.0558	2.4240	5.8607	4.8570	2.4191	5.5633	6.3665	1.3966	6.8433	6.0398	1.3983	6.5923	7.3091		7.1722	7.1722	3.4027	5.9259	4.0275	3.4021	5.3755	6.8049	2.1535	7.5622	6.2451	2.1560	7.1536	8.3146	1.0823	8.0844	8.0994
C19	4.3274	4.7628	5.0558	2.8124	5.1270	4.8570	2.4240	5.8607	6.3665	2.4191	5.5633	6.0398	1.3966	6.8433	7.3091	1.3983	6.5923	7.1722		7.1722	4.0275	3.4027	5.9259	6.8049	3.4021	5.3755	6.2451	2.1535	7.5622	8.3146	2.1560	7.1536	8.0994	1.0823	8.0844
C20	4.3274	4.7628	5.1270	5.0558	2.8124	5.8607	4.8570	2.4240	5.5633	6.3665	2.4191	6.8433	6.0398	1.3966	6.5923	7.3091	1.3983	7.1722	7.1722		5.9259	4.0275	3.4027	5.3755	6.8049	3.4021	7.5622	6.2451	2.1535	7.1536	8.3146	2.1560	8.0844	8.0994	1.0823
H21	2.7673	3.6852	2.1537	2.5618	3.6029	1.0829	2.7738	3.6373	3.3961	3.2060	4.8869	2.1524	3.5335	4.9229	3.8756	3.8865	5.9084	3.4027	4.0275	5.9259		3.0108	3.0108	4.2906	3.6847	5.2826	2.4721	4.1873	5.3399	4.9582	4.7102	6.8915	4.2965	4.9156	6.9174
H22	2.7673	3.6852	3.6029	2.1537	2.5618	3.6373	1.0829	2.7738	4.8869	3.3961	3.2060	4.9229	2.1524	3.5335	5.9084	3.8756	3.8865	5.9259	3.4027	4.0275	3.0108		3.0108	5.2826	4.2906	3.6847	5.3399	2.4721	4.1873	6.8915	4.9582	4.7102	6.9174	4.2965	4.9156
H23	2.7673	3.6852	2.5618	3.6029	2.1537	2.7738	3.6373	1.0829	3.2060	4.8869	3.3961	3.5335	4.9229	2.1524	3.8865	5.9084	3.8756	4.0275	5.9259	3.4027	3.0108	3.0108		3.6847	5.2826	4.2906	4.1873	5.3399	2.4721	4.7102	6.8915	4.9582	4.9156	6.9174	4.2965
H24	2.6915	2.4226	2.1506	4.0972	3.2130	3.3939	5.2059	3.7206	1.0847	4.6223	4.0122	3.8699	6.4634	4.8062	2.1531	6.0025	5.0339	3.4021	6.8049	5.3755	4.2906	5.2826	3.6847		4.1938	4.1938	4.9527	7.3386	5.4723	2.4766	6.6049	5.8246	4.2976	7.8669	6.3440
H25	2.6915	2.4226	3.2130	2.1506	4.0972	3.7206	3.3939	5.2059	4.0122	1.0847	4.6223	4.8062	3.8699	6.4634	5.0339	2.1531	6.0025	5.3755	3.4021	6.8049	3.6847	4.2906	5.2826	4.1938		4.1938	5.4723	4.9527	7.3386	5.8246	2.4766	6.6049	6.3440	4.2976	7.8669
H26	2.6915	2.4226	4.0972	3.2130	2.1506	5.2059	3.7206	3.3939	4.6223	4.0122	1.0847	6.4634	4.8062	3.8699	6.0025	5.0339	2.1531	6.8049	5.3755	3.4021	5.2826	3.6847	4.2906	4.1938	4.1938		7.3386	5.4723	4.9527	6.6049	5.8246	2.4766	7.8669	6.3440	4.2976
H27	4.7019	5.4417	3.4062	4.9127	5.4672	2.1505	5.2391	5.1501	3.8680	5.3236	6.8558	1.0828	5.9003	6.3328	3.3985	5.9793	7.7848	2.1535	6.2451	7.5622	2.4721	5.3399	4.1873	4.9527	5.4723	7.3386		6.4446	6.4446	4.2965	6.5721	8.8309	2.4835	6.9971	8.4793
H28	4.7019	5.4417	5.4672	3.4062	4.9127	5.1501	2.1505	5.2391	6.8558	3.8680	5.3236	6.3328	1.0828	5.9003	7.7848	3.3985	5.9793	7.5622	2.1535	6.2451	4.1873	2.4721	5.3399	7.3386	4.9527	5.4723	6.4446		6.4446	8.8309	4.2965	6.5721	8.4793	2.4835	6.9971
H29	4.7019	5.4417	4.9127	5.4672	3.4062	5.2391	5.1501	2.1505	5.3236	6.8558	3.8680	5.9003	6.3328	1.0828	5.9793	7.7848	3.3985	6.2451	7.5622	2.1535	5.3399	4.1873	2.4721	5.4723	7.3386	4.9527	6.4446	6.4446		6.5721	8.8309	4.2965	6.9971	8.4793	2.4835
H30	4.6636	4.6825	3.4102	5.8661	5.2288	3.8753	6.8523	5.2234	2.1504	6.2795	6.2719	3.3988	8.0124	6.2583	1.0827	7.5285	7.1555	2.1560	8.3146	7.1536	4.9582	6.8915	4.7102	2.4766	5.8246	6.6049	4.2965	8.8309	6.5721		8.0370	8.0370	2.4864	9.3128	8.0336
H31	4.6636	4.6825	5.2288	3.4102	5.8661	5.2234	3.8753	6.8523	6.2719	2.1504	6.2795	6.2583	3.3988	8.0124	7.1555	1.0827	7.5285	7.1536	2.1560	8.3146	4.7102	4.9582	6.8915	6.6049	2.4766	5.8246	6.5721	4.2965	8.8309	8.0370		8.0370	8.0336	2.4864	9.3128
H32	4.6636	4.6825	5.8661	5.2288	3.4102	6.8523	5.2234	3.8753	6.2795	6.2719	2.1504	8.0124	6.2583	3.3988	7.5285	7.1555	1.0827	8.3146	7.1536	2.1560	6.8915	4.7102	4.9582	5.8246	6.6049	2.4766	8.8309	6.5721	4.2965	8.0370	8.0370		9.3128	8.0336	2.4864
H33	5.4097	5.8232	3.8948	6.1791	6.0984	3.4051	6.8706	5.8006	3.4009	6.5610	7.4084	2.1548	7.7978	6.9049	2.1561	7.5284	8.3015	1.0823	8.0994	8.0844	4.2965	6.9174	4.9156	4.2976	6.3440	7.8669	2.4835	8.4793	6.9971	2.4864	8.0336	9.3128		8.9662	8.9662
H34	5.4097	5.8232	6.0984	3.8948	6.1791	5.8006	3.4051	6.8706	7.4084	3.4009	6.5610	6.9049	2.1548	7.7978	8.3015	2.1561	7.5284	8.0844	1.0823	8.0994	4.9156	4.2965	6.9174	7.8669	4.2976	6.3440	6.9971	2.4835	8.4793	9.3128	2.4864	8.0336	8.9662		8.9662
H35	5.4097	5.8232	6.1791	6.0984	3.8948	6.8706	5.8006	3.4051	6.5610	7.4084	3.4009	7.7978	6.9049	2.1548	7.5284	8.3015	2.1561	8.0994	8.0844	1.0823	6.9174	4.9156	4.2965	6.3440	7.8669	4.2976	8.4793	6.9971	2.4835	8.0336	9.3128	2.4864	8.9662	8.9662

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.193	C1	C3	C9	118.919
C1	C4	C7	122.193	C1	C4	C10	118.919
C1	C5	C8	122.193	C1	C5	C11	118.919
H2	C1	C3	106.883	H2	C1	C4	106.883
H2	C1	C5	106.883	C3	C1	C4	111.931
C3	C1	C5	111.931	C3	C6	C12	120.447
C3	C6	H21	119.737	C3	C9	C15	120.830
C3	C9	H24	119.193	C4	C1	C5	111.931
C4	C7	C13	120.447	C4	C7	H22	119.737
C4	C10	C16	120.830	C4	C10	H25	119.193
C5	C8	C14	120.447	C5	C8	H23	119.737
C5	C11	C17	120.830	C5	C11	H26	119.193
C6	C3	C9	118.843	C6	C12	C18	120.305
C6	C12	H27	119.645	C7	C4	C10	118.843
C7	C13	C19	120.305	C7	C13	H28	119.645
C8	C5	C11	118.843	C8	C14	C20	120.305
C8	C14	H29	119.645	C9	C15	C18	119.978
C9	C15	H30	119.874	C10	C16	C19	119.978
C10	C16	H31	119.874	C11	C17	C20	119.978
C11	C17	H32	119.874	C12	C5	H21	26.768
C12	C18	C15	119.594	C12	C18	H33	120.214
C13	C7	H22	119.816	C13	C19	C16	119.594
C13	C19	H34	120.214	C14	C8	H23	119.816
C14	C20	C17	119.594	C14	C20	H35	120.214
C15	C9	H24	119.975	C15	C18	H33	120.191
C16	C10	H25	119.975	C16	C19	H34	120.191
C17	C11	H26	119.975	C17	C20	H35	120.191
C18	C12	H27	120.049	C18	C15	H30	120.148
C19	C13	H28	120.049	C19	C16	H31	120.148
C20	C14	H29	120.049	C20	C17	H32	120.148

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: MP2=FULL/6-31+G**

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: MP2=FULL/6-31+G**

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)