CCCBDB calculation results Page

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

Energy calculated at CID/3-21G*

	hartrees
Energy at 0K	-725.949002
Energy at 298.15K
HF Energy	-724.767944
Nuclear repulsion energy	1290.368006

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 CID/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3342	3110	6.20
2	A	3331	3100	2.00
3	A	3316	3086	37.14
4	A	3305	3075	0.02
5	A	3295	3066	3.86
6	A	3168	2948	6.85
7	A	1733	1613	0.03
8	A	1706	1588	4.62
9	A	1629	1515	2.27
10	A	1579	1469	17.88
11	A	1464	1363	3.47
12	A	1326	1234	0.02
13	A	1307	1217	0.42
14	A	1259	1171	0.11
15	A	1232	1146	0.05
16	A	1174	1092	7.08
17	A	1116	1039	0.06
18	A	1084	1008	0.03
19	A	1072	997	0.00
20	A	1065	991	0.00
21	A	1015	945	1.09
22	A	939	874	0.00
23	A	892	830	6.20
24	A	802	747	41.12
25	A	767	714	28.72
26	A	721	671	5.35
27	A	689	641	0.92
28	A	515	479	3.88
29	A	452	420	0.05
30	A	285	265	0.10
31	A	232	216	0.53
32	A	89	83	0.36
33	A	51	48	0.01
34	E	3341	3109	5.01
34	E	3341	3109	5.01
35	E	3331	3099	30.76
35	E	3331	3099	30.76
36	E	3316	3086	9.45
36	E	3316	3086	9.45
37	E	3305	3075	0.67
37	E	3305	3075	0.67
38	E	3294	3065	4.76
38	E	3294	3065	4.76
39	E	1728	1608	10.37
39	E	1728	1608	10.37
40	E	1711	1592	0.35
40	E	1711	1592	0.35
41	E	1629	1516	31.03
41	E	1629	1516	31.03
42	E	1586	1476	7.64
42	E	1586	1476	7.64
43	E	1481	1379	0.10
43	E	1481	1379	0.10
44	E	1388	1291	1.69
44	E	1388	1291	1.69
45	E	1325	1233	0.96
45	E	1325	1233	0.96
46	E	1307	1216	1.81
46	E	1307	1216	1.81
47	E	1287	1198	0.26
47	E	1287	1198	0.26
48	E	1231	1145	0.83
48	E	1231	1145	0.83
49	E	1168	1087	0.30
49	E	1168	1087	0.30
50	E	1116	1038	8.05
50	E	1116	1038	8.05
51	E	1089	1013	0.05
51	E	1089	1013	0.05
52	E	1069	995	0.07
52	E	1069	995	0.07
53	E	1064	990	0.02
53	E	1064	990	0.02
54	E	1013	942	2.79
54	E	1013	942	2.79
55	E	935	870	0.04
55	E	935	870	0.04
56	E	925	861	1.25
56	E	925	861	1.25
57	E	830	772	35.64
57	E	830	772	35.64
58	E	767	713	50.09
58	E	767	713	50.09
59	E	694	646	2.66
59	E	694	646	2.66
60	E	671	625	15.48
60	E	671	625	15.48
61	E	544	506	5.72
61	E	544	506	5.72
62	E	447	416	0.14
62	E	447	416	0.14
63	E	318	296	0.46
63	E	318	296	0.46
64	E	250	233	0.62
64	E	250	233	0.62
65	E	67	62	0.17
65	E	67	62	0.17
66	E	31	29	0.04
66	E	31	29	0.04

Unscaled Zero Point Vibrational Energy (zpe) 67232.3 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 62559.6 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 CID/3-21G*

A	B	C
0.01314	0.01314	0.00768

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

Geometric Data calculated at CID/3-21G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.813
H2	0.000	0.000	1.903
C3	0.000	1.462	0.362
C4	1.266	-0.731	0.362
C5	-1.266	-0.731	0.362
C6	0.705	1.894	-0.756
C7	1.288	-1.558	-0.756
C8	-1.993	-0.336	-0.756
C9	-0.759	2.389	1.076
C10	2.448	-0.537	1.076
C11	-1.689	-1.852	1.076
C12	0.649	3.226	-1.155
C13	2.469	-2.175	-1.155
C14	-3.118	-1.050	-1.155
C15	-0.812	3.718	0.684
C16	3.626	-1.156	0.684
C17	-2.814	-2.562	0.684
C18	-0.107	4.141	-0.438
C19	3.640	-1.978	-0.438
C20	-3.533	-2.163	-0.438
H21	1.306	1.192	-1.308
H22	0.380	-1.727	-1.308
H23	-1.685	0.535	-1.308
H24	-1.315	2.063	1.940
H25	2.444	0.107	1.940
H26	-1.129	-2.170	1.940
H27	1.202	3.545	-2.023
H28	2.469	-2.813	-2.023
H29	-3.671	-0.732	-2.023
H30	-1.399	4.421	1.249
H31	4.528	-0.999	1.249
H32	-3.129	-3.423	1.249
H33	-0.145	5.173	-0.745
H34	4.552	-2.461	-0.745
H35	-4.407	-2.712	-0.745

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		1.0907	1.5303	1.5303	1.5303	2.5587	2.5587	2.5587	2.5200	2.5200	2.5200	3.8341	3.8341	3.8341	3.8075	3.8075	3.8075	4.3272	4.3272	4.3272	2.7608	2.7608	2.7608	2.6939	2.6939	2.6939	4.6960	4.6960	4.6960	4.6578	4.6578	4.6578	5.4039	5.4039	5.4039
H2	1.0907		2.1249	2.1249	2.1249	3.3406	3.3406	3.3406	2.6393	2.6393	2.6393	4.4925	4.4925	4.4925	3.9961	3.9961	3.9961	4.7584	4.7584	4.7584	3.6655	3.6655	3.6655	2.4467	2.4467	2.4467	5.4248	5.4248	5.4248	4.6832	4.6832	4.6832	5.8128	5.8128	5.8128
C3	1.5303	2.1249		2.5327	2.5327	1.3906	3.4682	2.9081	1.3943	3.2405	3.7874	2.4151	4.6506	4.2823	2.4187	4.4836	4.9209	2.7977	5.0718	5.1248	2.1362	3.6195	2.5470	2.1408	3.2097	4.1187	3.3865	5.4829	4.8964	3.3913	5.2298	5.8686	3.8744	6.1102	6.1701
C4	1.5303	2.1249	2.5327		2.5327	2.9081	1.3906	3.4682	3.7874	1.3943	3.2405	4.2823	2.4151	4.6506	4.9209	2.4187	4.4836	5.1248	2.7977	5.0718	2.5470	2.1362	3.6195	4.1187	2.1408	3.2097	4.8964	3.3865	5.4829	5.8686	3.3913	5.2298	6.1701	3.8744	6.1102
C5	1.5303	2.1249	2.5327	2.5327		3.4682	2.9081	1.3906	3.2405	3.7874	1.3943	4.6506	4.2823	2.4151	4.4836	4.9209	2.4187	5.0718	5.1248	2.7977	3.6195	2.5470	2.1362	3.2097	4.1187	2.1408	5.4829	4.8964	3.3865	5.2298	5.8686	3.3913	6.1102	6.1701	3.8744
C6	2.5587	3.3406	1.3906	2.9081	3.4682		3.5007	3.5007	2.3969	3.5079	4.8083	1.3911	4.4530	4.8422	2.7750	4.4614	5.8577	2.4104	4.8690	5.8757	1.0756	3.6771	2.8048	3.3739	3.6729	5.2113	2.1392	5.1840	5.2581	3.8520	5.1970	6.8549	3.3870	5.8106	6.8812
C7	2.5587	3.3406	3.4682	1.3906	2.9081	3.5007		3.5007	4.8083	2.3969	3.5079	4.8422	1.3911	4.4530	5.8577	2.7750	4.4614	5.8757	2.4104	4.8690	2.8048	1.0756	3.6771	5.2113	3.3739	3.6729	5.2581	2.1392	5.1840	6.8549	3.8520	5.1970	6.8812	3.3870	5.8106
C8	2.5587	3.3406	2.9081	3.4682	1.3906	3.5007	3.5007		3.5079	4.8083	2.3969	4.4530	4.8422	1.3911	4.4614	5.8577	2.7750	4.8690	5.8757	2.4104	3.6771	2.8048	1.0756	3.6729	5.2113	3.3739	5.1840	5.2581	2.1392	5.1970	6.8549	3.8520	5.8106	6.8812	3.3870
C9	2.5200	2.6393	1.3943	3.7874	3.2405	2.3969	4.8083	3.5079		4.3410	4.3410	2.7681	6.0187	4.7299	1.3868	5.6515	5.3744	2.4058	6.3802	5.5411	3.3725	4.8902	3.1585	1.0784	4.0263	4.6549	3.8452	6.8616	5.2744	2.1381	6.2817	6.2783	3.3824	7.4186	6.5299
C10	2.5200	2.6393	3.2405	1.3943	3.7874	3.5079	2.3969	4.8083	4.3410		4.3410	4.7299	2.7681	6.0187	5.3744	1.3868	5.6515	5.5411	2.4058	6.3802	3.1585	3.3725	4.8902	4.6549	1.0784	4.0263	5.2744	3.8452	6.8616	6.2783	2.1381	6.2817	6.5299	3.3824	7.4186
C11	2.5200	2.6393	3.7874	3.2405	1.3943	4.8083	3.5079	2.3969	4.3410	4.3410		6.0187	4.7299	2.7682	5.6515	5.3744	1.3868	6.3802	5.5411	2.4058	4.8902	3.1585	3.3725	4.0263	4.6549	1.0784	6.8616	5.2744	3.8452	6.2817	6.2783	2.1381	7.4186	6.5299	3.3824
C12	3.8341	4.4925	2.4151	4.2823	4.6506	1.3911	4.8422	4.4530	2.7681	4.7299	6.0187		5.6991	5.6991	2.4000	5.6068	6.9909	1.3874	6.0445	6.8590	2.1420	4.9622	3.5660	3.8465	4.7465	6.4703	1.0771	6.3663	5.9226	3.3779	6.2188	8.0161	2.1427	6.9089	7.8098
C13	3.8341	4.4925	4.6506	2.4151	4.2823	4.4530	1.3911	4.8422	6.0187	2.7681	4.7299	5.6991		5.6991	6.9909	2.4000	5.6068	6.8590	1.3874	6.0445	3.5660	2.1420	4.9622	6.4703	3.8465	4.7465	5.9226	1.0771	6.3663	8.0161	3.3779	6.2188	7.8098	2.1427	6.9089
C14	3.8341	4.4925	4.2823	4.6506	2.4151	4.8422	4.4530	1.3911	4.7299	6.0187	2.7682	5.6991	5.6991		5.6068	6.9909	2.4000	6.0445	6.8590	1.3874	4.9622	3.5660	2.1420	4.7465	6.4703	3.8465	6.3663	5.9226	1.0771	6.2188	8.0161	3.3779	6.9089	7.8098	2.1427
C15	3.8075	3.9961	2.4187	4.9209	4.4836	2.7750	5.8577	4.4614	1.3868	5.3744	5.6515	2.4000	6.9909	5.6068		6.5910	6.5910	1.3908	7.3155	6.5761	3.8505	5.9185	3.8548	2.1380	5.0215	6.0290	3.3782	7.7938	5.9411	1.0770	7.1472	7.5281	2.1449	8.3057	7.5038
C16	3.8075	3.9961	4.4836	2.4187	4.9209	4.4614	2.7750	5.8577	5.6515	1.3868	5.3744	5.6068	2.4000	6.9909	6.5910		6.5910	6.5761	1.3908	7.3155	3.8548	3.8505	5.9185	6.0290	2.1380	5.0215	5.9411	3.3782	7.7938	7.5281	1.0770	7.1472	7.5038	2.1449	8.3057
C17	3.8075	3.9961	4.9209	4.4836	2.4187	5.8577	4.4614	2.7750	5.3744	5.6515	1.3868	6.9909	5.6068	2.4000	6.5910	6.5910		7.3155	6.5761	1.3908	5.9185	3.8548	3.8505	5.0215	6.0290	2.1380	7.7938	5.9411	3.3782	7.1472	7.5281	1.0770	8.3057	7.5038	2.1449
C18	4.3272	4.7584	2.7977	5.1248	5.0718	2.4104	5.8757	4.8690	2.4058	5.5411	6.3802	1.3874	6.8590	6.0445	1.3908	6.5761	7.3155		7.1751	7.1751	3.3833	5.9521	4.0318	3.3816	5.3324	6.8217	2.1405	7.5835	6.2417	2.1438	7.1238	8.3180	1.0768	8.0860	8.0965
C19	4.3272	4.7584	5.0718	2.7977	5.1248	4.8690	2.4104	5.8757	6.3802	2.4058	5.5411	6.0445	1.3874	6.8590	7.3155	1.3908	6.5761	7.1751		7.1751	4.0318	3.3833	5.9521	6.8217	3.3816	5.3324	6.2417	2.1405	7.5835	8.3180	2.1438	7.1238	8.0965	1.0768	8.0860
C20	4.3272	4.7584	5.1248	5.0718	2.7977	5.8757	4.8690	2.4104	5.5411	6.3802	2.4058	6.8590	6.0445	1.3874	6.5761	7.3155	1.3908	7.1751	7.1751		5.9521	4.0318	3.3833	5.3324	6.8217	3.3816	7.5835	6.2417	2.1405	7.1238	8.3180	2.1438	8.0860	8.0965	1.0768
H21	2.7608	3.6655	2.1362	2.5470	3.6195	1.0756	2.8048	3.6771	3.3725	3.1585	4.8902	2.1420	3.5660	4.9622	3.8505	3.8548	5.9185	3.3833	4.0318	5.9521		3.0626	3.0626	4.2633	3.6087	5.2711	2.4611	4.2319	5.3831	4.9275	4.6609	6.8921	4.2737	4.9194	6.9424
H22	2.7608	3.6655	3.6195	2.1362	2.5470	3.6771	1.0756	2.8048	4.8902	3.3725	3.1585	4.9622	2.1420	3.5660	5.9185	3.8505	3.8548	5.9521	3.3833	4.0318	3.0626		3.0626	5.2711	4.2633	3.6087	5.3831	2.4611	4.2319	6.8921	4.9275	4.6609	6.9424	4.2737	4.9194
H23	2.7608	3.6655	2.5470	3.6195	2.1362	2.8048	3.6771	1.0756	3.1585	4.8902	3.3725	3.5660	4.9622	2.1420	3.8548	5.9185	3.8505	4.0318	5.9521	3.3833	3.0626	3.0626		3.6087	5.2711	4.2633	4.2319	5.3831	2.4611	4.6609	6.8921	4.9275	4.9194	6.9424	4.2737
H24	2.6939	2.4467	2.1408	4.1187	3.2097	3.3739	5.2113	3.6729	1.0784	4.6549	4.0263	3.8465	6.4703	4.7465	2.1380	6.0290	5.0215	3.3816	6.8217	5.3324	4.2633	5.2711	3.6087		4.2374	4.2374	4.9236	7.3353	5.3918	2.4588	6.6330	5.8188	4.2717	7.8801	6.2905
H25	2.6939	2.4467	3.2097	2.1408	4.1187	3.6729	3.3739	5.2113	4.0263	1.0784	4.6549	4.7465	3.8465	6.4703	5.0215	2.1380	6.0290	5.3324	3.3816	6.8217	3.6087	4.2633	5.2711	4.2374		4.2374	5.3918	4.9236	7.3353	5.8188	2.4588	6.6330	6.2905	4.2717	7.8801
H26	2.6939	2.4467	4.1187	3.2097	2.1408	5.2113	3.6729	3.3739	4.6549	4.0263	1.0784	6.4703	4.7465	3.8465	6.0290	5.0215	2.1380	6.8217	5.3324	3.3816	5.2711	3.6087	4.2633	4.2374	4.2374		7.3353	5.3918	4.9236	6.6330	5.8188	2.4588	7.8801	6.2905	4.2717
H27	4.6960	5.4248	3.3865	4.8964	5.4829	2.1392	5.2581	5.1840	3.8452	5.2744	6.8616	1.0771	5.9226	6.3663	3.3782	5.9411	7.7938	2.1405	6.2417	7.5835	2.4611	5.3831	4.2319	4.9236	5.3918	7.3353		6.4828	6.4828	4.2714	6.5130	8.8322	2.4698	6.9946	8.4994
H28	4.6960	5.4248	5.4829	3.3865	4.8964	5.1840	2.1392	5.2581	6.8616	3.8452	5.2744	6.3663	1.0771	5.9226	7.7938	3.3782	5.9411	7.5835	2.1405	6.2417	4.2319	2.4611	5.3831	7.3353	4.9236	5.3918	6.4828		6.4828	8.8322	4.2714	6.5130	8.4994	2.4698	6.9946
H29	4.6960	5.4248	4.8964	5.4829	3.3865	5.2581	5.1840	2.1392	5.2744	6.8616	3.8452	5.9226	6.3663	1.0771	5.9411	7.7938	3.3782	6.2417	7.5835	2.1405	5.3831	4.2319	2.4611	5.3918	7.3353	4.9236	6.4828	6.4828		6.5130	8.8322	4.2714	6.9946	8.4994	2.4698
H30	4.6578	4.6832	3.3913	5.8686	5.2298	3.8520	6.8549	5.1970	2.1381	6.2783	6.2817	3.3779	8.0161	6.2188	1.0770	7.5281	7.1472	2.1438	8.3180	7.1238	4.9275	6.8921	4.6609	2.4588	5.8188	6.6330	4.2714	8.8322	6.5130		8.0320	8.0320	2.4725	9.3142	7.9939
H31	4.6578	4.6832	5.2298	3.3913	5.8686	5.1970	3.8520	6.8549	6.2817	2.1381	6.2783	6.2188	3.3779	8.0161	7.1472	1.0770	7.5281	7.1238	2.1438	8.3180	4.6609	4.9275	6.8921	6.6330	2.4588	5.8188	6.5130	4.2714	8.8322	8.0320		8.0320	7.9939	2.4725	9.3142
H32	4.6578	4.6832	5.8686	5.2298	3.3913	6.8549	5.1970	3.8520	6.2783	6.2817	2.1381	8.0161	6.2188	3.3779	7.5281	7.1472	1.0770	8.3180	7.1238	2.1438	6.8921	4.6609	4.9275	5.8188	6.6330	2.4588	8.8322	6.5130	4.2714	8.0320	8.0320		9.3142	7.9939	2.4725
H33	5.4039	5.8128	3.8744	6.1701	6.1102	3.3870	6.8812	5.8106	3.3824	6.5299	7.4186	2.1427	7.8098	6.9089	2.1449	7.5038	8.3057	1.0768	8.0965	8.0860	4.2737	6.9424	4.9194	4.2717	6.2905	7.8801	2.4698	8.4994	6.9946	2.4725	7.9939	9.3142		8.9628	8.9628
H34	5.4039	5.8128	6.1102	3.8744	6.1701	5.8106	3.3870	6.8812	7.4186	3.3824	6.5299	6.9089	2.1427	7.8098	8.3057	2.1449	7.5038	8.0860	1.0768	8.0965	4.9194	4.2737	6.9424	7.8801	4.2717	6.2905	6.9946	2.4698	8.4994	9.3142	2.4725	7.9939	8.9628		8.9628
H35	5.4039	5.8128	6.1701	6.1102	3.8744	6.8812	5.8106	3.3870	6.5299	7.4186	3.3824	7.8098	6.9089	2.1427	7.5038	8.3057	2.1449	8.0965	8.0860	1.0768	6.9424	4.9194	4.2737	6.2905	7.8801	4.2717	8.4994	6.9946	2.4698	7.9939	9.3142	2.4725	8.9628	8.9628

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.261	C1	C3	C9	118.935
C1	C4	C7	122.261	C1	C4	C10	118.935
C1	C5	C8	122.261	C1	C5	C11	118.935
H2	C1	C3	107.146	H2	C1	C4	107.146
H2	C1	C5	107.146	C3	C1	C4	111.693
C3	C1	C5	111.693	C3	C6	C12	120.501
C3	C6	H21	119.501	C3	C9	C15	120.841
C3	C9	H24	119.392	C4	C1	C5	111.693
C4	C7	C13	120.501	C4	C7	H22	119.501
C4	C10	C16	120.841	C4	C10	H25	119.392
C5	C8	C14	120.501	C5	C8	H23	119.501
C5	C11	C17	120.841	C5	C11	H26	119.392
C6	C3	C9	118.786	C6	C12	C18	120.335
C6	C12	H27	119.614	C7	C4	C10	118.786
C7	C13	C19	120.335	C7	C13	H28	119.614
C8	C5	C11	118.786	C8	C14	C20	120.335
C8	C14	H29	119.614	C9	C15	C18	120.031
C9	C15	H30	119.882	C10	C16	C19	120.031
C10	C16	H31	119.882	C11	C17	C20	120.031
C11	C17	H32	119.882	C12	C5	H21	26.454
C12	C18	C15	119.506	C12	C18	H33	120.285
C13	C7	H22	119.995	C13	C19	C16	119.506
C13	C19	H34	120.285	C14	C8	H23	119.995
C14	C20	C17	119.506	C14	C20	H35	120.285
C15	C9	H24	119.766	C15	C18	H33	120.209
C16	C10	H25	119.766	C16	C19	H34	120.209
C17	C11	H26	119.766	C17	C20	H35	120.209
C18	C12	H27	120.051	C18	C15	H30	120.087
C19	C13	H28	120.051	C19	C16	H31	120.087
C20	C14	H29	120.051	C20	C17	H32	120.087

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: CID/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: CID/3-21G*

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)