CCCBDB calculation results Page

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

Energy calculated at QCISD/3-21G

	hartrees
Energy at 0K	-726.542443
Energy at 298.15K
HF Energy	-724.755145
Nuclear repulsion energy	1277.020439

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 QCISD/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3079	8.54
2	A	3166	3069	1.99
3	A	3152	3055	39.75
4	A	3140	3044	0.03
5	A	3130	3033	5.06
6	A	3004	2912	8.20
7	A	1617	1568	0.04
8	A	1592	1543	4.16
9	A	1537	1490	1.91
10	A	1491	1445	13.46
11	A	1384	1342	3.70
12	A	1256	1217	0.02
13	A	1241	1202	0.30
14	A	1190	1154	0.14
15	A	1167	1131	0.01
16	A	1107	1073	5.72
17	A	1054	1021	0.02
18	A	1017	986	0.04
19	A	950	921	0.01
20	A	940	911	0.06
21	A	909	881	0.67
22	A	854	828	0.00
23	A	830	804	2.04
24	A	741	718	36.29
25	A	698	677	26.15
26	A	669	649	0.57
27	A	648	628	0.97
28	A	475	460	3.44
29	A	414	401	0.04
30	A	270	261	0.08
31	A	217	210	0.49
32	A	84	81	0.30
33	A	45	44	0.01
34	E	3177	3079	5.42
34	E	3177	3079	5.42
35	E	3166	3069	34.01
35	E	3166	3069	34.01
36	E	3152	3055	9.43
36	E	3152	3055	9.43
37	E	3140	3043	0.52
37	E	3140	3043	0.52
38	E	3129	3033	4.75
38	E	3129	3033	4.75
39	E	1613	1563	9.62
39	E	1613	1563	9.62
40	E	1597	1548	0.42
40	E	1597	1548	0.42
41	E	1538	1490	22.39
41	E	1538	1490	22.39
42	E	1498	1452	5.53
42	E	1498	1452	5.53
43	E	1401	1358	0.17
43	E	1401	1358	0.17
44	E	1309	1269	1.46
44	E	1309	1269	1.46
45	E	1253	1214	0.69
45	E	1253	1214	0.69
46	E	1240	1201	1.72
46	E	1240	1201	1.72
47	E	1219	1181	0.13
47	E	1219	1181	0.13
48	E	1165	1129	0.64
48	E	1165	1129	0.64
49	E	1101	1067	0.24
49	E	1101	1067	0.24
50	E	1053	1020	6.95
50	E	1053	1020	6.95
51	E	1024	992	0.07
51	E	1024	992	0.07
52	E	946	917	0.07
52	E	946	917	0.07
53	E	941	912	0.10
53	E	941	912	0.10
54	E	907	879	1.99
54	E	907	879	1.99
55	E	866	839	0.59
55	E	866	839	0.59
56	E	850	824	0.01
56	E	850	824	0.01
57	E	756	733	36.79
57	E	756	733	36.79
58	E	695	674	39.24
58	E	695	674	39.24
59	E	654	634	1.21
59	E	654	634	1.21
60	E	628	609	11.21
60	E	628	609	11.21
61	E	503	488	5.51
61	E	503	488	5.51
62	E	411	398	0.12
62	E	411	398	0.12
63	E	299	290	0.40
63	E	299	290	0.40
64	E	235	228	0.61
64	E	235	228	0.61
65	E	62	60	0.15
65	E	62	60	0.15
66	E	30	29	0.04
66	E	30	29	0.04

Unscaled Zero Point Vibrational Energy (zpe) 63135.8 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 61191.2 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 QCISD/3-21G

A	B	C
0.01288	0.01288	0.00756

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

Geometric Data calculated at QCISD/3-21G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.842
H2	0.000	0.000	1.947
C3	0.000	1.473	0.380
C4	1.275	-0.736	0.380
C5	-1.275	-0.736	0.380
C6	0.701	1.896	-0.765
C7	1.291	-1.555	-0.765
C8	-1.992	-0.341	-0.765
C9	-0.763	2.416	1.101
C10	2.474	-0.548	1.101
C11	-1.711	-1.869	1.101
C12	0.641	3.240	-1.183
C13	2.485	-2.175	-1.183
C14	-3.126	-1.065	-1.183
C15	-0.820	3.759	0.690
C16	3.665	-1.169	0.690
C17	-2.845	-2.590	0.690
C18	-0.118	4.175	-0.458
C19	3.674	-1.985	-0.458
C20	-3.557	-2.189	-0.458
H21	1.303	1.177	-1.320
H22	0.368	-1.717	-1.320
H23	-1.671	0.540	-1.320
H24	-1.315	2.094	1.986
H25	2.472	0.092	1.986
H26	-1.156	-2.186	1.986
H27	1.190	3.553	-2.071
H28	2.482	-2.808	-2.071
H29	-3.672	-0.746	-2.071
H30	-1.409	4.477	1.261
H31	4.582	-1.019	1.261
H32	-3.173	-3.459	1.261
H33	-0.160	5.216	-0.779
H34	4.597	-2.469	-0.779
H35	-4.437	-2.746	-0.779

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		1.1048	1.5434	1.5434	1.5434	2.5823	2.5823	2.5823	2.5471	2.5471	2.5471	3.8741	3.8741	3.8741	3.8500	3.8500	3.8500	4.3741	4.3741	4.3741	2.7848	2.7848	2.7848	2.7250	2.7250	2.7250	4.7467	4.7467	4.7467	4.7122	4.7122	4.7122	5.4640	5.4640	5.4640
H2	1.1048		2.1502	2.1502	2.1502	3.3824	3.3824	3.3824	2.6713	2.6713	2.6713	4.5502	4.5502	4.5502	4.0471	4.0471	4.0471	4.8193	4.8193	4.8193	3.7084	3.7084	3.7084	2.4736	2.4736	2.4736	5.4945	5.4945	5.4945	4.7434	4.7434	4.7434	5.8871	5.8871	5.8871
C3	1.5434	2.1502		2.5507	2.5507	1.4079	3.4850	2.9272	1.4115	3.2746	3.8227	2.4448	4.6824	4.3191	2.4483	4.5285	4.9690	2.8315	5.1148	5.1732	2.1619	3.6326	2.5593	2.1670	3.2549	4.1598	3.4287	5.5218	4.9415	3.4333	5.2891	5.9297	3.9215	6.1654	6.2312
C4	1.5434	2.1502	2.5507		2.5507	2.9272	1.4079	3.4850	3.8227	1.4115	3.2746	4.3191	2.4448	4.6824	4.9690	2.4483	4.5285	5.1732	2.8315	5.1148	2.5593	2.1619	3.6326	4.1598	2.1670	3.2549	4.9415	3.4286	5.5218	5.9297	3.4333	5.2891	6.2312	3.9215	6.1654
C5	1.5434	2.1502	2.5507	2.5507		3.4850	2.9272	1.4079	3.2746	3.8227	1.4115	4.6824	4.3191	2.4448	4.5285	4.9690	2.4483	5.1148	5.1732	2.8315	3.6326	2.5593	2.1619	3.2549	4.1598	2.1670	5.5218	4.9415	3.4286	5.2891	5.9297	3.4333	6.1654	6.2312	3.9215
C6	2.5823	3.3824	1.4079	2.9272	3.4850		3.5007	3.5007	2.4284	3.5492	4.8449	1.4088	4.4640	4.8566	2.8113	4.5051	5.9000	2.4412	4.8986	5.9084	1.0890	3.6697	2.7876	3.4169	3.7360	5.2613	2.1664	5.1959	5.2737	3.9015	5.2590	6.9125	3.4298	5.8505	6.9243
C7	2.5823	3.3824	3.4850	1.4079	2.9272	3.5007		3.5007	4.8449	2.4284	3.5492	4.8566	1.4088	4.4640	5.9000	2.8113	4.5051	5.9084	2.4412	4.8986	2.7876	1.0890	3.6697	5.2613	3.4169	3.7360	5.2737	2.1664	5.1959	6.9125	3.9015	5.2590	6.9243	3.4298	5.8505
C8	2.5823	3.3824	2.9272	3.4850	1.4079	3.5007	3.5007		3.5492	4.8449	2.4284	4.4640	4.8566	1.4088	4.5051	5.9000	2.8113	4.8986	5.9084	2.4412	3.6697	2.7876	1.0890	3.7360	5.2613	3.4169	5.1959	5.2737	2.1664	5.2590	6.9125	3.9015	5.8505	6.9243	3.4298
C9	2.5471	2.6713	1.4115	3.8227	3.2746	2.4284	4.8449	3.5492		4.3889	4.3889	2.8047	6.0702	4.7879	1.4048	5.7122	5.4374	2.4369	6.4415	5.6081	3.4150	4.9215	3.1948	1.0919	4.0800	4.7036	3.8950	6.9198	5.3416	2.1656	6.3550	6.3523	3.4253	7.4918	6.6097
C10	2.5471	2.6713	3.2746	1.4115	3.8227	3.5492	2.4284	4.8449	4.3889		4.3889	4.7879	2.8047	6.0702	5.4374	1.4048	5.7122	5.6081	2.4369	6.4415	3.1948	3.4150	4.9215	4.7036	1.0919	4.0800	5.3416	3.8950	6.9198	6.3523	2.1656	6.3550	6.6097	3.4253	7.4918
C11	2.5471	2.6713	3.8227	3.2746	1.4115	4.8449	3.5492	2.4284	4.3889	4.3889		6.0702	4.7879	2.8047	5.7122	5.4374	1.4048	6.4415	5.6081	2.4369	4.9215	3.1948	3.4150	4.0800	4.7036	1.0919	6.9198	5.3416	3.8950	6.3550	6.3523	2.1656	7.4918	6.6097	3.4253
C12	3.8741	4.5502	2.4448	4.3191	4.6824	1.4088	4.8566	4.4640	2.8047	4.7879	6.0702		5.7201	5.7201	2.4319	5.6650	7.0457	1.4057	6.0850	6.9007	2.1706	4.9657	3.5569	3.8966	4.8274	6.5358	1.0903	6.3833	5.9397	3.4216	6.2958	8.0863	2.1700	6.9573	7.8600
C13	3.8741	4.5502	4.6824	2.4448	4.3191	4.4640	1.4088	4.8566	6.0702	2.8047	4.7879	5.7201		5.7201	7.0457	2.4319	5.6650	6.9007	1.4057	6.0850	3.5569	2.1706	4.9657	6.5358	3.8966	4.8274	5.9397	1.0903	6.3833	8.0863	3.4216	6.2958	7.8600	2.1700	6.9573
C14	3.8741	4.5502	4.3191	4.6824	2.4448	4.8566	4.4640	1.4088	4.7879	6.0702	2.8047	5.7201	5.7201		5.6650	7.0457	2.4319	6.0850	6.9007	1.4057	4.9657	3.5569	2.1706	4.8274	6.5358	3.8966	6.3833	5.9397	1.0903	6.2958	8.0863	3.4216	6.9573	7.8600	2.1700
C15	3.8500	4.0471	2.4483	4.9690	4.5285	2.8113	5.9000	4.5051	1.4048	5.4374	5.7122	2.4319	7.0457	5.6650		6.6632	6.6632	1.4089	7.3832	6.6471	3.9002	5.9522	3.8889	2.1665	5.0950	6.0938	3.4220	7.8515	6.0044	1.0902	7.2338	7.6124	2.1719	8.3838	7.5863
C16	3.8500	4.0471	4.5285	2.4483	4.9690	4.5051	2.8113	5.9000	5.7122	1.4048	5.4374	5.6650	2.4319	7.0457	6.6632		6.6632	6.6471	1.4089	7.3832	3.8889	3.9002	5.9522	6.0938	2.1665	5.0950	6.0044	3.4220	7.8515	7.6124	1.0902	7.2338	7.5863	2.1719	8.3838
C17	3.8500	4.0471	4.9690	4.5285	2.4483	5.9000	4.5051	2.8113	5.4374	5.7122	1.4048	7.0457	5.6650	2.4319	6.6632	6.6632		7.3832	6.6471	1.4089	5.9522	3.8889	3.9002	5.0950	6.0938	2.1665	7.8515	6.0044	3.4220	7.2338	7.6124	1.0902	8.3838	7.5863	2.1719
C18	4.3741	4.8193	2.8315	5.1732	5.1148	2.4412	5.9084	4.8986	2.4369	5.6081	6.4415	1.4057	6.9007	6.0850	1.4089	6.6471	7.3832		7.2337	7.2337	3.4275	5.9738	4.0455	3.4256	5.4174	6.8931	2.1679	7.6233	6.2810	2.1710	7.2119	8.3998	1.0900	8.1531	8.1644
C19	4.3741	4.8193	5.1148	2.8315	5.1732	4.8986	2.4412	5.9084	6.4415	2.4369	5.6081	6.0850	1.4057	6.9007	7.3832	1.4089	6.6471	7.2337		7.2337	4.0455	3.4275	5.9738	6.8931	3.4256	5.4174	6.2810	2.1679	7.6233	8.3998	2.1710	7.2119	8.1644	1.0900	8.1531
C20	4.3741	4.8193	5.1732	5.1148	2.8315	5.9084	4.8986	2.4412	5.6081	6.4415	2.4369	6.9007	6.0850	1.4057	6.6471	7.3832	1.4089	7.2337	7.2337		5.9738	4.0455	3.4275	5.4174	6.8931	3.4256	7.6233	6.2810	2.1679	7.2119	8.3998	2.1710	8.1531	8.1644	1.0900
H21	2.7848	3.7084	2.1619	2.5593	3.6326	1.0890	2.7876	3.6697	3.4150	3.1948	4.9215	2.1706	3.5569	4.9657	3.9002	3.8889	5.9522	3.4275	4.0455	5.9738		3.0408	3.0408	4.3155	3.6703	5.3184	2.4951	4.2227	5.3866	4.9904	4.7151	6.9412	4.3292	4.9434	6.9732
H22	2.7848	3.7084	3.6326	2.1619	2.5593	3.6697	1.0890	2.7876	4.9215	3.4150	3.1948	4.9657	2.1706	3.5569	5.9522	3.9002	3.8889	5.9738	3.4275	4.0455	3.0408		3.0408	5.3184	4.3155	3.6703	5.3866	2.4951	4.2227	6.9412	4.9904	4.7150	6.9732	4.3292	4.9434
H23	2.7848	3.7084	2.5593	3.6326	2.1619	2.7876	3.6697	1.0890	3.1948	4.9215	3.4150	3.5569	4.9657	2.1706	3.8889	5.9522	3.9002	4.0455	5.9738	3.4275	3.0408	3.0408		3.6703	5.3184	4.3155	4.2227	5.3866	2.4951	4.7151	6.9412	4.9904	4.9434	6.9732	4.3292
H24	2.7250	2.4736	2.1670	4.1598	3.2549	3.4169	5.2613	3.7360	1.0919	4.7036	4.0800	3.8966	6.5358	4.8274	2.1665	6.0938	5.0950	3.4256	6.8931	5.4174	4.3155	5.3184	3.6703		4.2838	4.2838	4.9869	7.4103	5.4851	2.4923	6.7076	5.9002	4.3268	7.9640	6.3892
H25	2.7250	2.4736	3.2549	2.1670	4.1598	3.7360	3.4169	5.2613	4.0800	1.0919	4.7036	4.8274	3.8966	6.5358	5.0950	2.1665	6.0938	5.4174	3.4256	6.8931	3.6703	4.3155	5.3184	4.2838		4.2838	5.4851	4.9869	7.4103	5.9002	2.4923	6.7076	6.3892	4.3268	7.9640
H26	2.7250	2.4736	4.1598	3.2549	2.1670	5.2613	3.7360	3.4169	4.7036	4.0800	1.0919	6.5358	4.8274	3.8966	6.0938	5.0950	2.1665	6.8931	5.4174	3.4256	5.3184	3.6703	4.3155	4.2838	4.2838		7.4103	5.4851	4.9869	6.7076	5.9002	2.4923	7.9640	6.3892	4.3268
H27	4.7467	5.4945	3.4287	4.9415	5.5218	2.1664	5.2737	5.1959	3.8950	5.3416	6.9198	1.0903	5.9397	6.3833	3.4220	6.0044	7.8515	2.1679	6.2810	7.6233	2.4951	5.3866	4.2227	4.9869	5.4851	7.4103		6.4908	6.4908	4.3258	6.5962	8.9057	2.5011	7.0390	8.5452
H28	4.7467	5.4945	5.5218	3.4286	4.9415	5.1959	2.1664	5.2737	6.9198	3.8950	5.3416	6.3833	1.0903	5.9397	7.8515	3.4220	6.0044	7.6233	2.1679	6.2810	4.2227	2.4951	5.3866	7.4103	4.9869	5.4851	6.4908		6.4908	8.9057	4.3258	6.5962	8.5452	2.5011	7.0390
H29	4.7467	5.4945	4.9415	5.5218	3.4286	5.2737	5.1959	2.1664	5.3416	6.9198	3.8950	5.9397	6.3833	1.0903	6.0044	7.8515	3.4220	6.2810	7.6233	2.1679	5.3866	4.2227	2.4951	5.4851	7.4103	4.9869	6.4908	6.4908		6.5962	8.9057	4.3258	7.0390	8.5452	2.5011
H30	4.7122	4.7434	3.4333	5.9297	5.2891	3.9015	6.9125	5.2590	2.1656	6.3523	6.3550	3.4216	8.0863	6.2958	1.0902	7.6124	7.2338	2.1710	8.3998	7.2119	4.9904	6.9412	4.7151	2.4923	5.9002	6.7076	4.3258	8.9057	6.5962		8.1295	8.1295	2.5033	9.4064	8.0938
H31	4.7122	4.7434	5.2891	3.4333	5.9297	5.2590	3.9015	6.9125	6.3550	2.1656	6.3523	6.2958	3.4216	8.0863	7.2338	1.0902	7.6124	7.2119	2.1710	8.3998	4.7151	4.9904	6.9412	6.7076	2.4923	5.9002	6.5962	4.3258	8.9057	8.1295		8.1295	8.0938	2.5033	9.4064
H32	4.7122	4.7434	5.9297	5.2891	3.4333	6.9125	5.2590	3.9015	6.3523	6.3550	2.1656	8.0863	6.2958	3.4216	7.6124	7.2338	1.0902	8.3998	7.2119	2.1710	6.9412	4.7150	4.9904	5.9002	6.7076	2.4923	8.9057	6.5962	4.3258	8.1295	8.1295		9.4064	8.0938	2.5033
H33	5.4640	5.8871	3.9215	6.2312	6.1654	3.4298	6.9243	5.8505	3.4253	6.6097	7.4918	2.1700	7.8600	6.9573	2.1719	7.5863	8.3838	1.0900	8.1644	8.1531	4.3292	6.9732	4.9434	4.3268	6.3892	7.9640	2.5011	8.5452	7.0390	2.5033	8.0938	9.4064		9.0378	9.0378
H34	5.4640	5.8871	6.1654	3.9215	6.2312	5.8505	3.4298	6.9243	7.4918	3.4253	6.6097	6.9573	2.1700	7.8600	8.3838	2.1719	7.5863	8.1531	1.0900	8.1644	4.9434	4.3292	6.9732	7.9640	4.3268	6.3892	7.0390	2.5011	8.5452	9.4064	2.5033	8.0938	9.0378		9.0378
H35	5.4640	5.8871	6.2312	6.1654	3.9215	6.9243	5.8505	3.4298	6.6097	7.4918	3.4253	7.8600	6.9573	2.1700	7.5863	8.3838	2.1719	8.1644	8.1531	1.0900	6.9732	4.9434	4.3292	6.3892	7.9640	4.3268	8.5452	7.0390	2.5011	8.0938	9.4064	2.5033	9.0378	9.0378

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.015	C1	C3	C9	119.018
C1	C4	C7	122.015	C1	C4	C10	119.018
C1	C5	C8	122.015	C1	C5	C11	119.018
H2	C1	C3	107.419	H2	C1	C4	107.418
H2	C1	C5	107.418	C3	C1	C4	111.444
C3	C1	C5	111.444	C3	C6	C12	120.444
C3	C6	H21	119.405	C3	C9	C15	120.767
C3	C9	H24	119.363	C4	C1	C5	111.444
C4	C7	C13	120.444	C4	C7	H22	119.405
C4	C10	C16	120.767	C4	C10	H25	119.363
C5	C8	C14	120.444	C5	C8	H23	119.405
C5	C11	C17	120.767	C5	C11	H26	119.363
C6	C3	C9	118.931	C6	C12	C18	120.303
C6	C12	H27	119.648	C7	C4	C10	118.931
C7	C13	C19	120.303	C7	C13	H28	119.648
C8	C5	C11	118.931	C8	C14	C20	120.303
C8	C14	H29	119.648	C9	C15	C18	120.010
C9	C15	H30	119.913	C10	C16	C19	120.010
C10	C16	H31	119.913	C11	C17	C20	120.010
C11	C17	H32	119.913	C12	C5	H21	26.633
C12	C18	C15	119.544	C12	C18	H33	120.271
C13	C7	H22	120.147	C13	C19	C16	119.544
C13	C19	H34	120.271	C14	C8	H23	120.147
C14	C20	C17	119.544	C14	C20	H35	120.271
C15	C9	H24	119.870	C15	C18	H33	120.185
C16	C10	H25	119.870	C16	C19	H34	120.185
C17	C11	H26	119.870	C17	C20	H35	120.185
C18	C12	H27	120.049	C18	C15	H30	120.077
C19	C13	H28	120.049	C19	C16	H31	120.077
C20	C14	H29	120.049	C20	C17	H32	120.077

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: QCISD/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: QCISD/3-21G

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)