CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-731.833856
Energy at 298.15K
HF Energy	-728.940312
Nuclear repulsion energy	1289.114727

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3058	4.57
2	A	3221	3051	14.77
3	A	3213	3043	26.22
4	A	3203	3033	0.01
5	A	3192	3023	6.07
6	A	3046	2885	9.60
7	A	1655	1568	0.09
8	A	1633	1546	2.37
9	A	1529	1448	1.94
10	A	1485	1407	12.76
11	A	1459	1382	2.85
12	A	1345	1274	2.77
13	A	1216	1151	0.55
14	A	1205	1141	0.18
15	A	1194	1131	0.05
16	A	1113	1054	11.65
17	A	1054	998	0.10
18	A	1014	961	0.11
19	A	872	826	0.57
20	A	869	823	0.27
21	A	857	812	0.23
22	A	822	778	0.73
23	A	820	776	0.17
24	A	723	685	55.86
25	A	674	638	25.36
26	A	625	592	1.32
27	A	503	476	1.43
28	A	444	420	2.91
29	A	394	374	0.04
30	A	273	258	0.11
31	A	216	205	0.40
32	A	79	75	0.41
33	A	50	47	0.01
34	E	3229	3058	27.93
34	E	3229	3058	27.93
35	E	3221	3051	16.29
35	E	3221	3051	16.29
36	E	3213	3043	6.96
36	E	3213	3043	6.96
37	E	3203	3033	0.03
37	E	3203	3033	0.03
38	E	3192	3023	5.05
38	E	3192	3023	5.05
39	E	1651	1563	8.60
39	E	1651	1563	8.60
40	E	1638	1551	0.42
40	E	1638	1551	0.42
41	E	1531	1450	26.06
41	E	1531	1450	26.06
42	E	1488	1410	6.55
42	E	1488	1410	6.55
43	E	1471	1394	2.15
43	E	1471	1394	2.15
44	E	1362	1289	0.05
44	E	1362	1289	0.05
45	E	1298	1230	3.40
45	E	1298	1230	3.40
46	E	1229	1164	0.38
46	E	1229	1164	0.38
47	E	1214	1150	2.39
47	E	1214	1150	2.39
48	E	1194	1131	0.03
48	E	1194	1131	0.03
49	E	1109	1050	0.68
49	E	1109	1050	0.68
50	E	1056	1001	8.56
50	E	1056	1001	8.56
51	E	1014	960	1.99
51	E	1014	960	1.99
52	E	887	840	2.76
52	E	887	840	2.76
53	E	868	822	0.15
53	E	868	822	0.15
54	E	860	814	0.01
54	E	860	814	0.01
55	E	852	807	0.68
55	E	852	807	0.68
56	E	817	774	0.04
56	E	817	774	0.04
57	E	730	691	62.77
57	E	730	691	62.77
58	E	632	599	18.39
58	E	632	599	18.39
59	E	622	589	11.71
59	E	622	589	11.71
60	E	531	503	2.98
60	E	531	503	2.98
61	E	455	431	1.86
61	E	455	431	1.86
62	E	390	370	0.17
62	E	390	370	0.17
63	E	299	283	0.58
63	E	299	283	0.58
64	E	231	218	0.49
64	E	231	218	0.49
65	E	61	57	0.21
65	E	61	57	0.21
66	E	27	26	0.04
66	E	27	26	0.04

Unscaled Zero Point Vibrational Energy (zpe) 63183.8 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 59841.4 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 MP2=FULL/6-311G*

A	B	C
0.01320	0.01320	0.00770

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.831
H2	0.000	0.000	1.932
C3	0.000	1.450	0.386
C4	1.256	-0.725	0.386
C5	-1.256	-0.725	0.386
C6	0.731	1.887	-0.727
C7	1.268	-1.576	-0.727
C8	-1.999	-0.310	-0.727
C9	-0.812	2.369	1.067
C10	2.458	-0.481	1.067
C11	-1.645	-1.888	1.067
C12	0.653	3.219	-1.146
C13	2.462	-2.175	-1.146
C14	-3.114	-1.044	-1.146
C15	-0.888	3.699	0.652
C16	3.648	-1.081	0.652
C17	-2.760	-2.619	0.652
C18	-0.157	4.128	-0.461
C19	3.654	-1.928	-0.461
C20	-3.497	-2.200	-0.461
H21	1.373	1.188	-1.258
H22	0.343	-1.783	-1.258
H23	-1.716	0.595	-1.258
H24	-1.390	2.033	1.926
H25	2.456	0.187	1.926
H26	-1.066	-2.220	1.926
H27	1.227	3.546	-2.009
H28	2.457	-2.836	-2.009
H29	-3.684	-0.710	-2.009
H30	-1.517	4.401	1.195
H31	4.569	-0.887	1.195
H32	-3.053	-3.514	1.195
H33	-0.213	5.164	-0.786
H34	4.578	-2.397	-0.786
H35	-4.365	-2.766	-0.786

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		1.1007	1.5169	1.5169	1.5169	2.5540	2.5540	2.5540	2.5153	2.5153	2.5153	3.8339	3.8339	3.8339	3.8088	3.8088	3.8088	4.3286	4.3286	4.3286	2.7679	2.7679	2.7679	2.6951	2.6951	2.6951	4.7059	4.7059	4.7059	4.6688	4.6688	4.6688	5.4152	5.4152	5.4152
H2	1.1007		2.1200	2.1200	2.1200	3.3414	3.3414	3.3414	2.6496	2.6496	2.6496	4.5015	4.5015	4.5015	4.0140	4.0140	4.0140	4.7743	4.7743	4.7743	3.6704	3.6704	3.6704	2.4628	2.4628	2.4628	5.4415	5.4415	5.4415	4.7125	4.7125	4.7125	5.8391	5.8391	5.8391
C3	1.5169	2.1200		2.5114	2.5114	1.4011	3.4649	2.8868	1.4029	3.1988	3.7831	2.4292	4.6414	4.2738	2.4331	4.4477	4.9236	2.8133	5.0474	5.1251	2.1571	3.6428	2.5249	2.1553	3.1619	4.1206	3.4106	5.4897	4.8961	3.4150	5.1957	5.8832	3.8999	6.0939	6.1811
C4	1.5169	2.1200	2.5114		2.5114	2.8868	1.4011	3.4649	3.7831	1.4029	3.1988	4.2738	2.4292	4.6414	4.9236	2.4331	4.4477	5.1251	2.8133	5.0474	2.5249	2.1571	3.6428	4.1206	2.1553	3.1619	4.8961	3.4106	5.4897	5.8832	3.4150	5.1957	6.1811	3.8999	6.0939
C5	1.5169	2.1200	2.5114	2.5114		3.4649	2.8868	1.4011	3.1988	3.7831	1.4029	4.6414	4.2738	2.4292	4.4477	4.9236	2.4331	5.0474	5.1251	2.8133	3.6428	2.5249	2.1571	3.1619	4.1206	2.1553	5.4897	4.8961	3.4106	5.1957	5.8832	3.4150	6.0939	6.1811	3.8999
C6	2.5540	3.3414	1.4011	2.8868	3.4649		3.5044	3.5044	2.4148	3.4358	4.8074	1.3990	4.4345	4.8530	2.7946	4.3837	5.8640	2.4258	4.8130	5.8860	1.0867	3.7281	2.8172	3.3999	3.5919	5.2091	2.1545	5.1888	5.2801	3.8816	5.1109	6.8684	3.4109	5.7584	6.9012
C7	2.5540	3.3414	3.4649	1.4011	2.8868	3.5044		3.5044	4.8074	2.4148	3.4358	4.8530	1.3990	4.4345	5.8640	2.7946	4.3837	5.8860	2.4258	4.8130	2.8172	1.0867	3.7281	5.2091	3.3999	3.5919	5.2801	2.1545	5.1888	6.8684	3.8816	5.1109	6.9012	3.4109	5.7584
C8	2.5540	3.3414	2.8868	3.4649	1.4011	3.5044	3.5044		3.4358	4.8074	2.4148	4.4345	4.8530	1.3990	4.3837	5.8640	2.7946	4.8130	5.8860	2.4258	3.7281	2.8172	1.0867	3.5919	5.2091	3.3999	5.1888	5.2801	2.1545	5.1109	6.8684	3.8816	5.7584	6.9012	3.4109
C9	2.5153	2.6496	1.4029	3.7831	3.1988	2.4148	4.8074	3.4358		4.3375	4.3375	2.7864	6.0214	4.6739	1.3957	5.6536	5.3704	2.4203	6.3829	5.5151	3.4015	4.8965	3.0606	1.0888	4.0220	4.6759	3.8735	6.8728	5.2141	2.1542	6.2910	6.2961	3.4060	7.4302	6.5136
C10	2.5153	2.6496	3.1988	1.4029	3.7831	3.4358	2.4148	4.8074	4.3375		4.3375	4.6739	2.7864	6.0214	5.3704	1.3957	5.6536	5.5151	2.4203	6.3829	3.0606	3.4015	4.8965	4.6759	1.0888	4.0220	5.2141	3.8735	6.8728	6.2961	2.1542	6.2910	6.5136	3.4060	7.4302
C11	2.5153	2.6496	3.7831	3.1988	1.4029	4.8074	3.4358	2.4148	4.3375	4.3375		6.0214	4.6739	2.7864	5.6536	5.3704	1.3957	6.3829	5.5151	2.4203	4.8965	3.0606	3.4015	4.0220	4.6759	1.0888	6.8728	5.2141	3.8735	6.2910	6.2961	2.1542	7.4302	6.5136	3.4060
C12	3.8339	4.5015	2.4292	4.2738	4.6414	1.3990	4.8530	4.4345	2.7864	4.6739	6.0214		5.6890	5.6890	2.4161	5.5403	6.9970	1.3969	5.9974	6.8595	2.1575	5.0130	3.5368	3.8751	4.6777	6.4790	1.0871	6.3767	5.9152	3.4034	6.1386	8.0337	2.1589	6.8621	7.8189
C13	3.8339	4.5015	4.6414	2.4292	4.2738	4.4345	1.3990	4.8530	6.0214	2.7864	4.6739	5.6890		5.6890	6.9970	2.4161	5.5403	6.8595	1.3969	5.9974	3.5368	2.1575	5.0130	6.4790	3.8751	4.6777	5.9152	1.0871	6.3767	8.0337	3.4034	6.1386	7.8189	2.1589	6.8621
C14	3.8339	4.5015	4.2738	4.6414	2.4292	4.8530	4.4345	1.3990	4.6739	6.0214	2.7864	5.6890	5.6890		5.5403	6.9970	2.4161	5.9974	6.8595	1.3969	5.0130	3.5368	2.1575	4.6777	6.4790	3.8751	6.3767	5.9152	1.0871	6.1386	8.0337	3.4034	6.8621	7.8189	2.1589
C15	3.8088	4.0140	2.4331	4.9236	4.4477	2.7946	5.8640	4.3837	1.3957	5.3704	5.6536	2.4161	6.9970	5.5403		6.5897	6.5897	1.3990	7.3167	6.5461	3.8812	5.9348	3.7382	2.1568	5.0137	6.0579	3.4030	7.8090	5.8604	1.0870	7.1492	7.5505	2.1604	8.3139	7.4812
C16	3.8088	4.0140	4.4477	2.4331	4.9236	4.3837	2.7946	5.8640	5.6536	1.3957	5.3704	5.5403	2.4161	6.9970	6.5897		6.5897	6.5461	1.3990	7.3167	3.7382	3.8812	5.9348	6.0579	2.1568	5.0137	5.8604	3.4030	7.8090	7.5505	1.0870	7.1492	7.4812	2.1604	8.3139
C17	3.8088	4.0140	4.9236	4.4477	2.4331	5.8640	4.3837	2.7946	5.3704	5.6536	1.3957	6.9970	5.5403	2.4161	6.5897	6.5897		7.3167	6.5461	1.3990	5.9348	3.7382	3.8812	5.0137	6.0579	2.1568	7.8090	5.8604	3.4030	7.1492	7.5505	1.0870	8.3139	7.4812	2.1604
C18	4.3286	4.7743	2.8133	5.1251	5.0474	2.4258	5.8860	4.8130	2.4203	5.5151	6.3829	1.3969	6.8595	5.9974	1.3990	6.5461	7.3167		7.1555	7.1555	3.4085	5.9856	3.9434	3.4070	5.2968	6.8430	2.1570	7.5978	6.1841	2.1600	7.0877	8.3382	1.0867	8.0694	8.0839
C19	4.3286	4.7743	5.0474	2.8133	5.1251	4.8130	2.4258	5.8860	6.3829	2.4203	5.5151	5.9974	1.3969	6.8595	7.3167	1.3990	6.5461	7.1555		7.1555	3.9434	3.4085	5.9856	6.8430	3.4070	5.2968	6.1841	2.1570	7.5978	8.3382	2.1600	7.0877	8.0839	1.0867	8.0694
C20	4.3286	4.7743	5.1251	5.0474	2.8133	5.8860	4.8130	2.4258	5.5151	6.3829	2.4203	6.8595	5.9974	1.3969	6.5461	7.3167	1.3990	7.1555	7.1555		5.9856	3.9434	3.4085	5.2968	6.8430	3.4070	7.5979	6.1841	2.1570	7.0877	8.3382	2.1600	8.0694	8.0839	1.0867
H21	2.7679	3.6704	2.1571	2.5249	3.6428	1.0867	2.8172	3.7281	3.4015	3.0606	4.8965	2.1575	3.5368	5.0130	3.8812	3.7382	5.9348	3.4085	3.9434	5.9856		3.1449	3.1449	4.2992	3.5088	5.2633	2.4782	4.2349	5.4536	4.9682	4.5325	6.9074	4.3058	4.8330	6.9850
H22	2.7679	3.6704	3.6428	2.1571	2.5249	3.7281	1.0867	2.8172	4.8965	3.4015	3.0606	5.0130	2.1575	3.5368	5.9348	3.8812	3.7382	5.9856	3.4085	3.9434	3.1449		3.1449	5.2633	4.2992	3.5088	5.4536	2.4782	4.2349	6.9074	4.9682	4.5325	6.9850	4.3058	4.8330
H23	2.7679	3.6704	2.5249	3.6428	2.1571	2.8172	3.7281	1.0867	3.0606	4.8965	3.4015	3.5368	5.0130	2.1575	3.7382	5.9348	3.8812	3.9434	5.9856	3.4085	3.1449	3.1449		3.5088	5.2633	4.2992	4.2349	5.4536	2.4782	4.5325	6.9074	4.9682	4.8330	6.9850	4.3058
H24	2.6951	2.4628	2.1553	4.1206	3.1619	3.3999	5.2091	3.5919	1.0888	4.6759	4.0220	3.8751	6.4790	4.6777	2.1568	6.0579	5.0137	3.4070	6.8430	5.2968	4.2992	5.2633	3.5088		4.2657	4.2657	4.9622	7.3477	5.3171	2.4809	6.6763	5.8364	4.3058	7.9123	6.2642
H25	2.6951	2.4628	3.1619	2.1553	4.1206	3.5919	3.3999	5.2091	4.0220	1.0888	4.6759	4.6777	3.8751	6.4790	5.0137	2.1568	6.0579	5.2968	3.4070	6.8430	3.5088	4.2992	5.2633	4.2657		4.2657	5.3171	4.9622	7.3477	5.8364	2.4809	6.6763	6.2642	4.3058	7.9123
H26	2.6951	2.4628	4.1206	3.1619	2.1553	5.2091	3.5919	3.3999	4.6759	4.0220	1.0888	6.4790	4.6777	3.8751	6.0579	5.0137	2.1568	6.8430	5.2968	3.4070	5.2633	3.5088	4.2992	4.2657	4.2657		7.3477	5.3171	4.9622	6.6763	5.8364	2.4809	7.9123	6.2642	4.3058
H27	4.7059	5.4415	3.4106	4.8961	5.4897	2.1545	5.2801	5.1888	3.8735	5.2141	6.8728	1.0871	5.9152	6.3767	3.4030	5.8604	7.8090	2.1570	6.1841	7.5979	2.4782	5.4536	4.2349	4.9622	5.3171	7.3477		6.4988	6.4988	4.3044	6.4096	8.8556	2.4879	6.9315	8.5216
H28	4.7059	5.4415	5.4897	3.4106	4.8961	5.1888	2.1545	5.2801	6.8728	3.8735	5.2141	6.3767	1.0871	5.9152	7.8090	3.4030	5.8604	7.5978	2.1570	6.1841	4.2349	2.4782	5.4536	7.3477	4.9622	5.3171	6.4988		6.4988	8.8556	4.3044	6.4096	8.5216	2.4879	6.9315
H29	4.7059	5.4415	4.8961	5.4897	3.4106	5.2801	5.1888	2.1545	5.2141	6.8728	3.8735	5.9152	6.3767	1.0871	5.8604	7.8090	3.4030	6.1841	7.5978	2.1570	5.4536	4.2349	2.4782	5.3171	7.3477	4.9622	6.4988	6.4988		6.4096	8.8556	4.3044	6.9315	8.5216	2.4879
H30	4.6688	4.7125	3.4150	5.8832	5.1957	3.8816	6.8684	5.1109	2.1542	6.2961	6.2910	3.4034	8.0337	6.1386	1.0870	7.5505	7.1492	2.1600	8.3382	7.0877	4.9682	6.9074	4.5325	2.4809	5.8364	6.6763	4.3044	8.8556	6.4096		8.0619	8.0619	2.4912	9.3427	7.9628
H31	4.6688	4.7125	5.1957	3.4150	5.8832	5.1109	3.8816	6.8684	6.2910	2.1542	6.2961	6.1386	3.4034	8.0337	7.1492	1.0870	7.5505	7.0877	2.1600	8.3382	4.5325	4.9682	6.9074	6.6763	2.4809	5.8364	6.4096	4.3044	8.8556	8.0619		8.0619	7.9628	2.4912	9.3427
H32	4.6688	4.7125	5.8832	5.1957	3.4150	6.8684	5.1109	3.8816	6.2961	6.2910	2.1542	8.0337	6.1386	3.4034	7.5505	7.1492	1.0870	8.3382	7.0877	2.1600	6.9074	4.5325	4.9682	5.8364	6.6763	2.4809	8.8556	6.4096	4.3044	8.0619	8.0619		9.3427	7.9628	2.4912
H33	5.4152	5.8391	3.8999	6.1811	6.0939	3.4109	6.9012	5.7584	3.4060	6.5136	7.4302	2.1589	7.8189	6.8621	2.1604	7.4812	8.3139	1.0867	8.0839	8.0694	4.3058	6.9850	4.8330	4.3058	6.2642	7.9123	2.4879	8.5216	6.9315	2.4912	7.9628	9.3427		8.9515	8.9515
H34	5.4152	5.8391	6.0939	3.8999	6.1811	5.7584	3.4109	6.9012	7.4302	3.4060	6.5136	6.8621	2.1589	7.8189	8.3139	2.1604	7.4812	8.0694	1.0867	8.0839	4.8330	4.3058	6.9850	7.9123	4.3058	6.2642	6.9315	2.4879	8.5216	9.3427	2.4912	7.9628	8.9515		8.9515
H35	5.4152	5.8391	6.1811	6.0939	3.8999	6.9012	5.7584	3.4109	6.5136	7.4302	3.4060	7.8189	6.8621	2.1589	7.4812	8.3139	2.1604	8.0839	8.0694	1.0867	6.9850	4.8330	4.3058	6.2642	7.9123	4.3058	8.5216	6.9315	2.4879	7.9628	9.3427	2.4912	8.9515	8.9515

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.097	C1	C3	C9	118.908
C1	C4	C7	122.097	C1	C4	C10	118.908
C1	C5	C8	122.097	C1	C5	C11	118.908
H2	C1	C3	107.094	H2	C1	C4	107.094
H2	C1	C5	107.094	C3	C1	C4	111.740
C3	C1	C5	111.740	C3	C6	C12	120.358
C3	C6	H21	119.713	C3	C9	C15	120.784
C3	C9	H24	119.240	C4	C1	C5	111.740
C4	C7	C13	120.358	C4	C7	H22	119.713
C4	C10	C16	120.784	C4	C10	H25	119.240
C5	C8	C14	120.358	C5	C8	H23	119.713
C5	C11	C17	120.784	C5	C11	H26	119.240
C6	C3	C9	118.910	C6	C12	C18	120.367
C6	C12	H27	119.612	C7	C4	C10	118.910
C7	C13	C19	120.367	C7	C13	H28	119.612
C8	C5	C11	118.910	C8	C14	C20	120.367
C8	C14	H29	119.612	C9	C15	C18	120.004
C9	C15	H30	119.864	C10	C16	C19	120.004
C10	C16	H31	119.864	C11	C17	C20	120.004
C11	C17	H32	119.864	C12	C5	H21	26.895
C12	C18	C15	119.574	C12	C18	H33	120.229
C13	C7	H22	119.923	C13	C19	C16	119.574
C13	C19	H34	120.229	C14	C8	H23	119.923
C14	C20	C17	119.574	C14	C20	H35	120.229
C15	C9	H24	119.976	C15	C18	H33	120.195
C16	C10	H25	119.976	C16	C19	H34	120.195
C17	C11	H26	119.976	C17	C20	H35	120.195
C18	C12	H27	120.021	C18	C15	H30	120.131
C19	C13	H28	120.021	C19	C16	H31	120.131
C20	C14	H29	120.021	C20	C17	H32	120.131

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: MP2=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: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)