CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-31G**

	hartrees
Energy at 0K	-732.915031
Energy at 298.15K
HF Energy	-732.051084
Nuclear repulsion energy	1283.310369

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 B2PLYP=FULL/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	3243	7.64
2	A	3236	3236	14.66
3	A	3226	3226	39.60
4	A	3216	3216	0.01
5	A	3206	3206	6.99
6	A	3060	3060	11.19
7	A	1673	1673	0.01
8	A	1648	1648	3.05
9	A	1548	1548	1.36
10	A	1499	1499	11.76
11	A	1383	1383	0.48
12	A	1355	1355	2.39
13	A	1221	1221	0.29
14	A	1200	1200	0.01
15	A	1198	1198	0.09
16	A	1120	1120	9.42
17	A	1062	1062	0.06
18	A	1021	1021	0.10
19	A	971	971	0.00
20	A	962	962	0.00
21	A	925	925	0.67
22	A	864	864	0.00
23	A	836	836	1.65
24	A	746	746	31.37
25	A	699	699	9.55
26	A	663	663	0.22
27	A	632	632	0.41
28	A	476	476	1.77
29	A	415	415	0.01
30	A	272	272	0.08
31	A	213	213	0.37
32	A	88	88	0.16
33	A	42	42	0.00
34	E	3243	3243	22.93
34	E	3243	3243	22.97
35	E	3236	3236	26.89
35	E	3236	3236	26.88
36	E	3226	3226	8.48
36	E	3226	3226	8.46
37	E	3216	3216	0.04
37	E	3216	3216	0.04
38	E	3206	3206	5.80
38	E	3206	3206	5.80
39	E	1667	1667	10.64
39	E	1667	1667	10.63
40	E	1651	1651	0.63
40	E	1651	1651	0.63
41	E	1548	1548	21.05
41	E	1548	1548	21.08
42	E	1505	1505	4.69
42	E	1505	1505	4.69
43	E	1393	1393	2.20
43	E	1393	1393	2.20
44	E	1379	1379	0.14
44	E	1379	1379	0.14
45	E	1297	1297	3.58
45	E	1297	1297	3.58
46	E	1227	1227	0.96
46	E	1227	1227	0.96
47	E	1219	1219	1.42
47	E	1219	1219	1.43
48	E	1198	1198	0.03
48	E	1198	1198	0.03
49	E	1115	1115	0.31
49	E	1115	1115	0.31
50	E	1064	1064	6.10
50	E	1064	1064	6.11
51	E	1021	1021	1.80
51	E	1021	1021	1.80
52	E	969	969	0.06
52	E	969	969	0.06
53	E	960	960	0.01
53	E	960	960	0.01
54	E	925	925	1.58
54	E	925	925	1.58
55	E	881	881	0.92
55	E	881	881	0.92
56	E	861	861	0.00
56	E	861	861	0.00
57	E	763	763	31.72
57	E	763	763	31.72
58	E	695	695	23.41
58	E	695	695	23.42
59	E	637	637	1.58
59	E	637	637	1.58
60	E	614	614	10.92
60	E	614	614	10.92
61	E	503	503	2.57
61	E	503	503	2.57
62	E	412	412	0.18
62	E	412	412	0.18
63	E	299	299	0.53
63	E	299	299	0.53
64	E	235	235	0.61
64	E	235	235	0.61
65	E	63	63	0.08
65	E	63	63	0.08
66	E	27	27	0.05
66	E	27	27	0.05

Unscaled Zero Point Vibrational Energy (zpe) 64212.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 64212.7 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 B2PLYP=FULL/6-31G**

A	B	C
0.01294	0.01294	0.00761

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

Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.761
H2	0.000	0.000	1.857
C3	0.000	1.466	0.337
C4	1.269	-0.733	0.337
C5	-1.269	-0.733	0.337
C6	0.668	1.918	-0.806
C7	1.327	-1.537	-0.806
C8	-1.995	-0.380	-0.806
C9	-0.722	2.393	1.101
C10	2.433	-0.571	1.101
C11	-1.711	-1.822	1.101
C12	0.612	3.263	-1.177
C13	2.519	-2.161	-1.177
C14	-3.131	-1.101	-1.177
C15	-0.777	3.735	0.735
C16	3.623	-1.195	0.735
C17	-2.847	-2.540	0.735
C18	-0.109	4.176	-0.409
C19	3.671	-1.994	-0.409
C20	-3.562	-2.182	-0.409
H21	1.244	1.219	-1.400
H22	0.434	-1.687	-1.400
H23	-1.677	0.468	-1.400
H24	-1.247	2.054	1.988
H25	2.403	0.053	1.988
H26	-1.155	-2.107	1.988
H27	1.138	3.595	-2.064
H28	2.545	-2.783	-2.064
H29	-3.682	-0.812	-2.064
H30	-1.336	4.437	1.342
H31	4.511	-1.062	1.342
H32	-3.175	-3.376	1.342
H33	-0.147	5.220	-0.695
H34	4.594	-2.483	-0.695
H35	-4.447	-2.737	-0.695

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		1.0958	1.5257	1.5257	1.5257	2.5649	2.5649	2.5649	2.5222	2.5222	2.5222	3.8439	3.8439	3.8439	3.8154	3.8154	3.8154	4.3381	4.3381	4.3381	2.7755	2.7755	2.7755	2.6984	2.6984	2.6984	4.7121	4.7121	4.7121	4.6704	4.6704	4.6704	5.4214	5.4214	5.4214
H2	1.0958		2.1113	2.1113	2.1113	3.3488	3.3488	3.3488	2.6111	2.6111	2.6111	4.4971	4.4971	4.4971	3.9769	3.9769	3.9769	4.7524	4.7524	4.7524	3.6934	3.6934	3.6934	2.4069	2.4068	2.4068	5.4403	5.4403	5.4403	4.6627	4.6627	4.6627	5.8124	5.8124	5.8124
C3	1.5257	2.1113		2.5387	2.5387	1.3991	3.4763	2.9485	1.4014	3.2635	3.7839	2.4283	4.6686	4.3231	2.4317	4.5129	4.9305	2.8132	5.0989	5.1528	2.1510	3.6255	2.6131	2.1511	3.2394	4.1020	3.4056	5.5040	4.9516	3.4096	5.2674	5.8761	3.8965	6.1451	6.2055
C4	1.5257	2.1113	2.5387		2.5387	2.9485	1.3991	3.4763	3.7839	1.4014	3.2635	4.3231	2.4283	4.6686	4.9305	2.4317	4.5129	5.1528	2.8132	5.0989	2.6131	2.1510	3.6255	4.1020	2.1511	3.2394	4.9516	3.4056	5.5040	5.8761	3.4096	5.2674	6.2055	3.8965	6.1451
C5	1.5257	2.1113	2.5387	2.5387		3.4763	2.9485	1.3991	3.2635	3.7839	1.4014	4.6686	4.3231	2.4283	4.5129	4.9305	2.4317	5.0989	5.1528	2.8132	3.6255	2.6131	2.1510	3.2394	4.1020	2.1511	5.5040	4.9516	3.4056	5.2674	5.8761	3.4096	6.1451	6.2055	3.8965
C6	2.5649	3.3488	1.3991	2.9485	3.4763		3.5170	3.5170	2.4072	3.5978	4.8247	1.3964	4.4947	4.8669	2.7867	4.5603	5.8821	2.4208	4.9468	5.9039	1.0830	3.6603	2.8206	3.3903	3.7807	5.2279	2.1492	5.2154	5.2878	3.8703	5.3158	6.8848	3.4033	5.8983	6.9169
C7	2.5649	3.3488	3.4763	1.3991	2.9485	3.5170		3.5170	4.8247	2.4072	3.5978	4.8669	1.3964	4.4947	5.8821	2.7867	4.5603	5.9039	2.4208	4.9468	2.8206	1.0830	3.6603	5.2279	3.3903	3.7807	5.2878	2.1492	5.2154	6.8848	3.8703	5.3158	6.9169	3.4033	5.8983
C8	2.5649	3.3488	2.9485	3.4763	1.3991	3.5170	3.5170		3.5978	4.8247	2.4072	4.4947	4.8669	1.3964	4.5603	5.8821	2.7867	4.9468	5.9039	2.4208	3.6603	2.8206	1.0830	3.7807	5.2279	3.3903	5.2154	5.2878	2.1492	5.3158	6.8848	3.8703	5.8983	6.9169	3.4033
C9	2.5222	2.6111	1.4014	3.7839	3.2635	2.4072	4.8247	3.5978		4.3288	4.3288	2.7797	6.0362	4.8166	1.3929	5.6471	5.3834	2.4160	6.3889	5.5922	3.3910	4.9225	3.2973	1.0850	4.0033	4.6069	3.8634	6.8905	5.3900	2.1485	6.2751	6.2727	3.3989	7.4337	6.5891
C10	2.5222	2.6111	3.2635	1.4014	3.7839	3.5978	2.4072	4.8247	4.3288		4.3288	4.8166	2.7797	6.0362	5.3834	1.3929	5.6471	5.5922	2.4160	6.3889	3.2973	3.3910	4.9225	4.6069	1.0850	4.0033	5.3900	3.8634	6.8905	6.2727	2.1485	6.2751	6.5891	3.3989	7.4337
C11	2.5222	2.6111	3.7839	3.2635	1.4014	4.8247	3.5978	2.4072	4.3288	4.3288		6.0362	4.8166	2.7797	5.6471	5.3834	1.3929	6.3889	5.5922	2.4160	4.9225	3.2973	3.3910	4.0033	4.6069	1.0850	6.8905	5.3900	3.8634	6.2751	6.2727	2.1485	7.4337	6.5891	3.3989
C12	3.8439	4.4971	2.4283	4.3231	4.6686	1.3964	4.8669	4.4947	2.7797	4.8166	6.0362		5.7494	5.7494	2.4099	5.7091	7.0208	1.3939	6.1296	6.9033	2.1508	4.9574	3.6196	3.8647	4.8505	6.4791	1.0837	6.4086	5.9861	3.3943	6.3440	8.0469	2.1539	7.0070	7.8628
C13	3.8439	4.4971	4.6686	2.4283	4.3231	4.4947	1.3964	4.8669	6.0362	2.7797	4.8166	5.7494		5.7494	7.0208	2.4099	5.7091	6.9033	1.3939	6.1296	3.6196	2.1508	4.9574	6.4791	3.8647	4.8505	5.9861	1.0837	6.4086	8.0469	3.3943	6.3440	7.8628	2.1539	7.0070
C14	3.8439	4.4971	4.3231	4.6686	2.4283	4.8669	4.4947	1.3964	4.8166	6.0362	2.7797	5.7494	5.7494		5.7091	7.0208	2.4099	6.1296	6.9033	1.3939	4.9574	3.6196	2.1508	4.8505	6.4791	3.8647	6.4086	5.9861	1.0837	6.3440	8.0469	3.3943	7.0070	7.8628	2.1539
C15	3.8154	3.9769	2.4317	4.9305	4.5129	2.7867	5.8821	4.5603	1.3929	5.3834	5.6471	2.4099	7.0208	5.7091		6.6084	6.6084	1.3961	7.3424	6.6396	3.8696	5.9516	4.0058	2.1491	5.0240	5.9876	3.3942	7.8330	6.0795	1.0837	7.1652	7.5292	2.1555	8.3401	7.5771
C16	3.8154	3.9769	4.5129	2.4317	4.9305	4.5603	2.7867	5.8821	5.6471	1.3929	5.3834	5.7091	2.4099	7.0208	6.6084		6.6084	6.6396	1.3961	7.3424	4.0058	3.8696	5.9516	5.9876	2.1491	5.0240	6.0795	3.3942	7.8330	7.5292	1.0837	7.1652	7.5771	2.1555	8.3401
C17	3.8154	3.9769	4.9305	4.5129	2.4317	5.8821	4.5603	2.7867	5.3834	5.6471	1.3929	7.0208	5.7091	2.4099	6.6084	6.6084		7.3424	6.6396	1.3961	5.9516	4.0058	3.8696	5.0240	5.9876	2.1491	7.8330	6.0795	3.3942	7.1652	7.5292	1.0837	8.3401	7.5771	2.1555
C18	4.3381	4.7524	2.8132	5.1528	5.0989	2.4208	5.9039	4.9468	2.4160	5.5922	6.3889	1.3939	6.9033	6.1296	1.3961	6.6396	7.3424		7.2351	7.2351	3.3992	5.9702	4.1462	3.3978	5.3901	6.8059	2.1519	7.6291	6.3552	2.1545	7.2001	8.3362	1.0834	8.1569	8.1665
C19	4.3381	4.7524	5.0989	2.8132	5.1528	4.9468	2.4208	5.9039	6.3889	2.4160	5.5922	6.1296	1.3939	6.9033	7.3424	1.3961	6.6396	7.2351		7.2351	4.1462	3.3992	5.9702	6.8059	3.3978	5.3901	6.3552	2.1519	7.6291	8.3362	2.1545	7.2001	8.1665	1.0834	8.1569
C20	4.3381	4.7524	5.1528	5.0989	2.8132	5.9039	4.9468	2.4208	5.5922	6.3889	2.4160	6.9033	6.1296	1.3939	6.6396	7.3424	1.3961	7.2351	7.2351		5.9702	4.1462	3.3992	5.3901	6.8059	3.3978	7.6291	6.3552	2.1519	7.2001	8.3362	2.1545	8.1569	8.1665	1.0834
H21	2.7755	3.6934	2.1510	2.6131	3.6255	1.0830	2.8206	3.6603	3.3910	3.2973	4.9225	2.1508	3.6196	4.9574	3.8696	4.0058	5.9516	3.3992	4.1462	5.9702		3.0163	3.0163	4.2877	3.7660	5.3198	2.4697	4.2599	5.3698	4.9532	4.8367	6.9394	4.2942	5.0420	6.9667
H22	2.7755	3.6934	3.6255	2.1510	2.6131	3.6603	1.0830	2.8206	4.9225	3.3910	3.2973	4.9574	2.1508	3.6196	5.9516	3.8696	4.0058	5.9702	3.3992	4.1462	3.0163		3.0163	5.3198	4.2877	3.7660	5.3698	2.4697	4.2599	6.9394	4.9532	4.8367	6.9667	4.2942	5.0420
H23	2.7755	3.6934	2.6131	3.6255	2.1510	2.8206	3.6603	1.0830	3.2973	4.9225	3.3910	3.6196	4.9574	2.1508	4.0058	5.9516	3.8696	4.1462	5.9702	3.3992	3.0163	3.0163		3.7660	5.3198	4.2877	4.2599	5.3698	2.4697	4.8367	6.9394	4.9532	5.0420	6.9667	4.2942
H24	2.6984	2.4069	2.1511	4.1020	3.2394	3.3903	5.2279	3.7807	1.0850	4.6069	4.0033	3.8647	6.4791	4.8505	2.1491	5.9876	5.0240	3.3978	6.8059	5.3901	4.2877	5.3198	3.7660		4.1626	4.1626	4.9484	7.3621	5.5291	2.4707	6.5790	5.7981	4.2935	7.8682	6.3561
H25	2.6984	2.4068	3.2394	2.1511	4.1020	3.7807	3.3903	5.2279	4.0033	1.0850	4.6069	4.8505	3.8647	6.4791	5.0240	2.1491	5.9876	5.3901	3.3978	6.8059	3.7660	4.2877	5.3198	4.1626		4.1626	5.5291	4.9484	7.3621	5.7981	2.4707	6.5790	6.3561	4.2935	7.8682
H26	2.6984	2.4068	4.1020	3.2394	2.1511	5.2279	3.7807	3.3903	4.6069	4.0033	1.0850	6.4791	4.8505	3.8647	5.9876	5.0240	2.1491	6.8059	5.3901	3.3978	5.3198	3.7660	4.2877	4.1626	4.1626		7.3621	5.5291	4.9484	6.5790	5.7981	2.4707	7.8682	6.3561	4.2935
H27	4.7121	5.4403	3.4056	4.9516	5.5040	2.1492	5.2878	5.2154	3.8634	5.3900	6.8905	1.0837	5.9861	6.4086	3.3942	6.0795	7.8330	2.1519	6.3552	7.6291	2.4697	5.3698	4.2599	4.9484	5.5291	7.3621		6.5314	6.5314	4.2935	6.6835	8.8767	2.4829	7.1247	8.5536
H28	4.7121	5.4403	5.5040	3.4056	4.9516	5.2154	2.1492	5.2878	6.8905	3.8634	5.3900	6.4086	1.0837	5.9861	7.8330	3.3942	6.0795	7.6291	2.1519	6.3552	4.2599	2.4697	5.3698	7.3621	4.9484	5.5291	6.5314		6.5314	8.8767	4.2935	6.6835	8.5536	2.4829	7.1247
H29	4.7121	5.4403	4.9516	5.5040	3.4056	5.2878	5.2154	2.1492	5.3900	6.8905	3.8634	5.9861	6.4086	1.0837	6.0795	7.8330	3.3942	6.3552	7.6291	2.1519	5.3698	4.2599	2.4697	5.5291	7.3621	4.9484	6.5314	6.5314		6.6835	8.8767	4.2935	7.1247	8.5536	2.4829
H30	4.6704	4.6627	3.4096	5.8761	5.2674	3.8703	6.8848	5.3158	2.1485	6.2727	6.2751	3.3943	8.0469	6.3440	1.0837	7.5292	7.1652	2.1545	8.3362	7.2001	4.9532	6.9394	4.8367	2.4707	5.7981	6.5790	4.2935	8.8767	6.6835		8.0266	8.0266	2.4856	9.3384	8.0812
H31	4.6704	4.6627	5.2674	3.4096	5.8761	5.3158	3.8703	6.8848	6.2751	2.1485	6.2727	6.3440	3.3943	8.0469	7.1652	1.0837	7.5292	7.2001	2.1545	8.3362	4.8367	4.9532	6.9394	6.5790	2.4707	5.7981	6.6835	4.2935	8.8767	8.0266		8.0266	8.0812	2.4856	9.3384
H32	4.6704	4.6627	5.8761	5.2674	3.4096	6.8848	5.3158	3.8703	6.2727	6.2751	2.1485	8.0469	6.3440	3.3943	7.5292	7.1652	1.0837	8.3362	7.2001	2.1545	6.9394	4.8367	4.9532	5.7981	6.5790	2.4707	8.8767	6.6835	4.2935	8.0266	8.0266		9.3384	8.0812	2.4856
H33	5.4214	5.8124	3.8965	6.2055	6.1451	3.4033	6.9169	5.8983	3.3989	6.5891	7.4337	2.1539	7.8628	7.0070	2.1555	7.5771	8.3401	1.0834	8.1665	8.1569	4.2942	6.9667	5.0420	4.2935	6.3561	7.8682	2.4829	8.5536	7.1247	2.4856	8.0812	9.3384		9.0448	9.0448
H34	5.4214	5.8124	6.1451	3.8965	6.2055	5.8983	3.4033	6.9169	7.4337	3.3989	6.5891	7.0070	2.1539	7.8628	8.3401	2.1555	7.5771	8.1569	1.0834	8.1665	5.0420	4.2942	6.9667	7.8682	4.2935	6.3561	7.1247	2.4829	8.5536	9.3384	2.4856	8.0812	9.0448		9.0448
H35	5.4214	5.8124	6.2055	6.1451	3.8965	6.9169	5.8983	3.4033	6.5891	7.4337	3.3989	7.8628	7.0070	2.1539	7.5771	8.3401	2.1555	8.1665	8.1569	1.0834	6.9667	5.0420	4.2942	6.3561	7.8682	4.2935	8.5536	7.1247	2.4829	8.0812	9.3384	2.4856	9.0448	9.0448

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.495	C1	C3	C9	118.950
C1	C4	C7	122.495	C1	C4	C10	118.950
C1	C5	C8	122.495	C1	C5	C11	118.950
H2	C1	C3	106.126	H2	C1	C4	106.126
H2	C1	C5	106.126	C3	C1	C4	112.600
C3	C1	C5	112.600	C3	C6	C12	120.607
C3	C6	H21	119.592	C3	C9	C15	120.966
C3	C9	H24	119.256	C4	C1	C5	112.599
C4	C7	C13	120.607	C4	C7	H22	119.592
C4	C10	C16	120.966	C4	C10	H25	119.256
C5	C8	C14	120.607	C5	C8	H23	119.592
C5	C11	C17	120.966	C5	C11	H26	119.256
C6	C3	C9	118.537	C6	C12	C18	120.355
C6	C12	H27	119.591	C7	C4	C10	118.537
C7	C13	C19	120.355	C7	C13	H28	119.591
C8	C5	C11	118.537	C8	C14	C20	120.355
C8	C14	H29	119.591	C9	C15	C18	120.053
C9	C15	H30	119.821	C10	C16	C19	120.053
C10	C16	H31	119.821	C11	C17	C20	120.053
C11	C17	H32	119.821	C12	C5	H21	26.428
C12	C18	C15	119.483	C12	C18	H33	120.276
C13	C7	H22	119.797	C13	C19	C16	119.483
C13	C19	H34	120.276	C14	C8	H23	119.797
C14	C20	C17	119.483	C14	C20	H35	120.276
C15	C9	H24	119.778	C15	C18	H33	120.241
C16	C10	H25	119.778	C16	C19	H34	120.241
C17	C11	H26	119.778	C17	C20	H35	120.241
C18	C12	H27	120.053	C18	C15	H30	120.125
C19	C13	H28	120.053	C19	C16	H31	120.125
C20	C14	H29	120.053	C20	C17	H32	120.125

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: B2PLYP=FULL/6-31G**

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: B2PLYP=FULL/6-31G**

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)