CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-721.089193
Energy at 298.15K
HF Energy	-719.945200
Nuclear repulsion energy	1261.559368

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3528	3136	0.57
2	A	3520	3129	4.39
3	A	3514	3124	1.17
4	A	3507	3117	0.11
5	A	3502	3113	0.28
6	A	3410	3032	1.45
7	A	1746	1552	0.01
8	A	1723	1531	1.44
9	A	1637	1455	1.49
10	A	1582	1406	17.60
11	A	1445	1285	2.53
12	A	1301	1156	0.00
13	A	1280	1138	0.17
14	A	1273	1132	0.03
15	A	1216	1081	0.27
16	A	1169	1039	0.00
17	A	1108	985	0.10
18	A	1076	957	0.00
19	A	1073	953	0.01
20	A	1063	945	0.00
21	A	1001	890	0.19
22	A	934	830	0.00
23	A	878	780	1.11
24	A	792	704	5.34
25	A	763	678	3.02
26	A	708	629	0.21
27	A	659	586	0.06
28	A	501	445	0.45
29	A	439	390	0.00
30	A	282	250	0.00
31	A	214	190	0.12
32	A	93	83	0.02
33	A	40	36	0.00
34	E	3528	3136	1.01
34	E	3528	3136	1.01
35	E	3520	3129	4.40
35	E	3520	3129	4.40
36	E	3514	3124	2.25
36	E	3514	3124	2.25
37	E	3507	3117	0.10
37	E	3507	3117	0.10
38	E	3502	3113	0.49
38	E	3502	3113	0.49
39	E	1742	1549	6.68
39	E	1742	1549	6.68
40	E	1725	1534	1.07
40	E	1725	1534	1.07
41	E	1638	1456	16.71
41	E	1638	1456	16.71
42	E	1589	1413	8.16
42	E	1589	1413	8.16
43	E	1478	1314	4.45
43	E	1478	1314	4.45
44	E	1408	1251	5.27
44	E	1408	1251	5.27
45	E	1335	1187	1.23
45	E	1335	1187	1.23
46	E	1280	1137	0.97
46	E	1280	1137	0.97
47	E	1277	1136	0.69
47	E	1277	1136	0.69
48	E	1209	1075	0.62
48	E	1209	1075	0.62
49	E	1163	1033	1.39
49	E	1163	1033	1.39
50	E	1110	986	0.06
50	E	1110	986	0.06
51	E	1076	956	0.11
51	E	1076	956	0.11
52	E	1072	953	3.93
52	E	1072	953	3.93
53	E	1062	944	0.02
53	E	1062	944	0.02
54	E	1002	891	0.11
54	E	1002	891	0.11
55	E	933	829	0.03
55	E	933	829	0.03
56	E	921	818	2.40
56	E	921	818	2.40
57	E	813	723	8.10
57	E	813	723	8.10
58	E	763	678	11.16
58	E	763	678	11.16
59	E	661	588	1.45
59	E	661	588	1.45
60	E	642	571	10.63
60	E	642	571	10.63
61	E	525	467	0.25
61	E	525	467	0.25
62	E	438	389	0.07
62	E	438	389	0.07
63	E	300	267	0.13
63	E	300	267	0.13
64	E	246	219	0.38
64	E	246	219	0.38
65	E	64	57	0.01
65	E	64	57	0.01
66	E	31	28	0.01
66	E	31	28	0.01

Unscaled Zero Point Vibrational Energy (zpe) 68561.0 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 60943.9 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/STO-3G

A	B	C
0.01240	0.01240	0.00745

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.806
H2	0.000	0.000	1.916
C3	0.000	1.495	0.353
C4	1.295	-0.748	0.353
C5	-1.295	-0.748	0.353
C6	0.561	1.915	-0.884
C7	1.378	-1.443	-0.884
C8	-1.939	-0.471	-0.884
C9	-0.602	2.475	1.193
C10	2.444	-0.716	1.193
C11	-1.842	-1.759	1.193
C12	0.522	3.276	-1.271
C13	2.576	-2.090	-1.271
C14	-3.098	-1.186	-1.271
C15	-0.642	3.835	0.808
C16	3.642	-1.361	0.808
C17	-3.000	-2.474	0.808
C18	-0.080	4.240	-0.428
C19	3.712	-2.050	-0.428
C20	-3.631	-2.190	-0.428
H21	1.043	1.176	-1.543
H22	0.497	-1.491	-1.543
H23	-1.540	0.315	-1.543
H24	-1.040	2.167	2.155
H25	2.396	-0.183	2.155
H26	-1.357	-1.984	2.155
H27	0.965	3.584	-2.231
H28	2.621	-2.627	-2.231
H29	-3.586	-0.957	-2.231
H30	-1.110	4.579	1.471
H31	4.520	-1.328	1.471
H32	-3.410	-3.250	1.471
H33	-0.109	5.298	-0.728
H34	4.643	-2.555	-0.728
H35	-4.534	-2.743	-0.728

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		1.1104	1.5620	1.5620	1.5620	2.6147	2.6147	2.6147	2.5760	2.5760	2.5760	3.9135	3.9135	3.9135	3.8882	3.8882	3.8882	4.4162	4.4162	4.4162	2.8257	2.8257	2.8257	2.7563	2.7563	2.7563	4.7951	4.7951	4.7951	4.7579	4.7579	4.7579	5.5169	5.5169	5.5169
H2	1.1104		2.1628	2.1628	2.1628	3.4384	3.4384	3.4384	2.6476	2.6476	2.6476	4.6000	4.6000	4.6000	4.0432	4.0432	4.0432	4.8451	4.8451	4.8451	3.7990	3.7990	3.7990	2.4151	2.4151	2.4151	5.5651	5.5651	5.5651	4.7322	4.7322	4.7322	5.9225	5.9225	5.9225
C3	1.5620	2.1628		2.5896	2.5896	1.4221	3.4733	3.0261	1.4235	3.4009	3.8321	2.4660	4.7038	4.4071	2.4685	4.6508	4.9957	2.8547	5.1921	5.2320	2.1871	3.5718	2.7124	2.1863	3.4360	4.1461	3.4598	5.5264	5.0543	3.4626	5.4453	5.9497	3.9555	6.2552	6.3001
C4	1.5620	2.1628	2.5896		2.5896	3.0261	1.4221	3.4733	3.8321	1.4235	3.4009	4.4071	2.4660	4.7038	4.9957	2.4685	4.6508	5.2320	2.8547	5.1921	2.7124	2.1871	3.5718	4.1461	2.1863	3.4360	5.0543	3.4598	5.5264	5.9498	3.4626	5.4453	6.3001	3.9555	6.2552
C5	1.5620	2.1628	2.5896	2.5896		3.4733	3.0261	1.4221	3.4009	3.8321	1.4235	4.7038	4.4071	2.4660	4.6508	4.9957	2.4685	5.1921	5.2320	2.8547	3.5718	2.7124	2.1871	3.4360	4.1461	2.1863	5.5264	5.0543	3.4598	5.4453	5.9497	3.4626	6.2552	6.3001	3.9555
C6	2.6147	3.4384	1.4221	3.0261	3.4733		3.4561	3.4561	2.4453	3.8442	4.8563	1.4155	4.4996	4.8119	2.8279	4.8047	5.8993	2.4547	5.0849	5.8850	1.1006	3.4693	2.7215	3.4446	4.1239	5.3024	2.1821	5.1659	5.2208	3.9288	5.6335	6.9282	3.4527	6.0548	6.9054
C7	2.6147	3.4384	3.4733	1.4221	3.0261	3.4561		3.4561	4.8563	2.4453	3.8442	4.8119	1.4155	4.4996	5.8993	2.8279	4.8047	5.8850	2.4547	5.0849	2.7215	1.1006	3.4693	5.3024	3.4446	4.1239	5.2208	2.1821	5.1659	6.9282	3.9288	5.6335	6.9054	3.4527	6.0548
C8	2.6147	3.4384	3.0261	3.4733	1.4221	3.4561	3.4561		3.8442	4.8563	2.4453	4.4996	4.8119	1.4155	4.8047	5.8993	2.8279	5.0849	5.8850	2.4547	3.4693	2.7215	1.1006	4.1239	5.3024	3.4446	5.1659	5.2208	2.1821	5.6335	6.9282	3.9288	6.0548	6.9054	3.4527
C9	2.5760	2.6476	1.4235	3.8321	3.4009	2.4453	4.8563	3.8442		4.4112	4.4112	2.8238	6.0831	5.0692	1.4142	5.7337	5.5120	2.4521	6.4583	5.7928	3.4458	4.9411	3.6088	1.1015	4.1207	4.6231	3.9248	6.9381	5.6916	2.1822	6.3856	6.3827	3.4505	7.5163	6.8100
C10	2.5760	2.6476	3.4009	1.4235	3.8321	3.8442	2.4453	4.8563	4.4112		4.4112	5.0692	2.8238	6.0831	5.5120	1.4142	5.7337	5.7928	2.4521	6.4583	3.6088	3.4458	4.9411	4.6231	1.1015	4.1207	5.6916	3.9248	6.9381	6.3827	2.1822	6.3856	6.8100	3.4505	7.5163
C11	2.5760	2.6476	3.8321	3.4009	1.4235	4.8563	3.8442	2.4453	4.4112	4.4112		6.0831	5.0692	2.8238	5.7337	5.5120	1.4142	6.4583	5.7928	2.4521	4.9411	3.6088	3.4458	4.1207	4.6231	1.1015	6.9381	5.6916	3.9248	6.3856	6.3827	2.1822	7.5163	6.8100	3.4505
C12	3.9135	4.6000	2.4660	4.4071	4.7038	1.4155	4.8119	4.4996	2.8238	5.0692	6.0831		5.7456	5.7456	2.4469	5.9630	7.0555	1.4152	6.2653	6.9161	2.1807	4.7746	3.6181	3.9253	5.2169	6.5522	1.1010	6.3384	5.9757	3.4464	6.6859	8.0977	2.1868	7.1606	7.8796
C13	3.9135	4.6000	4.7038	2.4660	4.4071	4.4996	1.4155	4.8119	6.0831	2.8238	5.0692	5.7456		5.7456	7.0555	2.4469	5.9630	6.9161	1.4152	6.2653	3.6181	2.1807	4.7746	6.5522	3.9253	5.2169	5.9757	1.1010	6.3384	8.0977	3.4464	6.6859	7.8796	2.1868	7.1606
C14	3.9135	4.6000	4.4071	4.7038	2.4660	4.8119	4.4996	1.4155	5.0692	6.0831	2.8238	5.7456	5.7456		5.9630	7.0555	2.4469	6.2653	6.9161	1.4152	4.7746	3.6181	2.1807	5.2169	6.5522	3.9253	6.3384	5.9757	1.1010	6.6859	8.0977	3.4464	7.1606	7.8796	2.1868
C15	3.8882	4.0432	2.4685	4.9957	4.6508	2.8279	5.8993	4.8047	1.4142	5.5120	5.7337	2.4469	7.0555	5.9630		6.7346	6.7346	1.4161	7.4242	6.8377	3.9284	5.9316	4.3263	2.1811	5.2146	6.0152	3.4462	7.8511	6.3916	1.1010	7.3312	7.6356	2.1875	8.4332	7.7960
C16	3.8882	4.0432	4.6508	2.4685	4.9957	4.8047	2.8279	5.8993	5.7337	1.4142	5.5120	5.9630	2.4469	7.0555	6.7346		6.7346	6.8377	1.4161	7.4242	4.3263	3.9284	5.9316	6.0152	2.1811	5.2146	6.3916	3.4462	7.8511	7.6356	1.1010	7.3312	7.7960	2.1875	8.4332
C17	3.8882	4.0432	4.9957	4.6508	2.4685	5.8993	4.8047	2.8279	5.5120	5.7337	1.4142	7.0555	5.9630	2.4469	6.7346	6.7346		7.4242	6.8377	1.4161	5.9316	4.3263	3.9284	5.2146	6.0152	2.1811	7.8511	6.3916	3.4462	7.3312	7.6356	1.1010	8.4332	7.7960	2.1875
C18	4.4162	4.8451	2.8547	5.2320	5.1921	2.4547	5.8850	5.0849	2.4521	5.7928	6.4583	1.4152	6.9161	6.2653	1.4161	6.8377	7.4242		7.3448	7.3448	3.4485	5.8666	4.3331	3.4481	5.6892	6.8580	2.1849	7.5964	6.5223	2.1862	7.4681	8.4140	1.1008	8.2805	8.2879
C19	4.4162	4.8451	5.1921	2.8547	5.2320	5.0849	2.4547	5.8850	6.4583	2.4521	5.7928	6.2653	1.4152	6.9161	7.4242	1.4161	6.8377	7.3448		7.3448	4.3331	3.4485	5.8666	6.8580	3.4481	5.6892	6.5223	2.1849	7.5964	8.4140	2.1862	7.4681	8.2879	1.1008	8.2805
C20	4.4162	4.8451	5.2320	5.1921	2.8547	5.8850	5.0849	2.4547	5.7928	6.4583	2.4521	6.9161	6.2653	1.4152	6.8377	7.4242	1.4161	7.3448	7.3448		5.8666	4.3331	3.4485	5.6892	6.8580	3.4481	7.5964	6.5223	2.1849	7.4681	8.4140	2.1862	8.2805	8.2879	1.1008
H21	2.8257	3.7990	2.1871	2.7124	3.5718	1.1006	2.7215	3.4693	3.4458	3.6088	4.9411	2.1807	3.6181	4.7746	3.9284	4.3263	5.9316	3.4485	4.3331	5.8666		2.7220	2.7220	4.3582	4.1658	5.4235	2.5055	4.1747	5.1423	5.0294	5.2388	6.9644	4.3570	5.2481	6.8646
H22	2.8257	3.7990	3.5718	2.1871	2.7124	3.4693	1.1006	2.7215	4.9411	3.4458	3.6088	4.7746	2.1807	3.6181	5.9316	3.9284	4.3263	5.8666	3.4485	4.3331	2.7220		2.7220	5.4235	4.3582	4.1658	5.1423	2.5055	4.1747	6.9644	5.0294	5.2388	6.8646	4.3570	5.2481
H23	2.8257	3.7990	2.7124	3.5718	2.1871	2.7215	3.4693	1.1006	3.6088	4.9411	3.4458	3.6181	4.7746	2.1807	4.3263	5.9316	3.9284	4.3331	5.8666	3.4485	2.7220	2.7220		4.1658	5.4235	4.3582	4.1747	5.1423	2.5055	5.2388	6.9644	5.0294	5.2481	6.8646	4.3570
H24	2.7563	2.4151	2.1863	4.1461	3.4360	3.4446	5.3024	4.1239	1.1015	4.6231	4.1207	3.9253	6.5522	5.2169	2.1811	6.0152	5.2146	3.4481	6.8580	5.6892	4.3582	5.4235	4.1658		4.1625	4.1625	5.0263	7.4581	5.9562	2.5081	6.6025	5.9526	4.3576	7.9309	6.6810
H25	2.7563	2.4151	3.4360	2.1863	4.1461	4.1239	3.4446	5.3024	4.1207	1.1015	4.6231	5.2169	3.9253	6.5522	5.2146	2.1811	6.0152	5.6892	3.4481	6.8580	4.1658	4.3582	5.4235	4.1625		4.1625	5.9562	5.0263	7.4581	5.9526	2.5081	6.6025	6.6810	4.3576	7.9309
H26	2.7563	2.4151	4.1461	3.4360	2.1863	5.3024	4.1239	3.4446	4.6231	4.1207	1.1015	6.5522	5.2169	3.9253	6.0152	5.2146	2.1811	6.8580	5.6892	3.4481	5.4235	4.1658	4.3582	4.1625	4.1625		7.4581	5.9562	5.0263	6.6025	5.9526	2.5081	7.9309	6.6810	4.3576
H27	4.7951	5.5651	3.4598	5.0543	5.5264	2.1821	5.2208	5.1659	3.9248	5.6916	6.9381	1.1010	5.9757	6.3384	3.4462	6.3916	7.8511	2.1849	6.5223	7.5964	2.5055	5.1423	4.1747	5.0263	5.9562	7.4581		6.4280	6.4280	4.3586	7.1044	8.9190	2.5198	7.3123	8.5161
H28	4.7951	5.5651	5.5264	3.4598	5.0543	5.1659	2.1821	5.2208	6.9381	3.9248	5.6916	6.3384	1.1010	5.9757	7.8511	3.4462	6.3916	7.5964	2.1849	6.5223	4.1747	2.5055	5.1423	7.4581	5.0263	5.9562	6.4280		6.4280	8.9190	4.3586	7.1044	8.5161	2.5198	7.3123
H29	4.7951	5.5651	5.0543	5.5264	3.4598	5.2208	5.1659	2.1821	5.6916	6.9381	3.9248	5.9757	6.3384	1.1010	6.3916	7.8511	3.4462	6.5223	7.5964	2.1849	5.1423	4.1747	2.5055	5.9562	7.4581	5.0263	6.4280	6.4280		7.1044	8.9190	4.3586	7.3123	8.5161	2.5198
H30	4.7579	4.7322	3.4626	5.9498	5.4453	3.9288	6.9282	5.6335	2.1822	6.3827	6.3856	3.4464	8.0977	6.6859	1.1010	7.6356	7.3312	2.1862	8.4140	7.4681	5.0294	6.9644	5.2388	2.5081	5.9526	6.6025	4.3586	8.9190	7.1044		8.1600	8.1600	2.5214	9.4243	8.3770
H31	4.7579	4.7322	5.4453	3.4626	5.9497	5.6335	3.9288	6.9282	6.3856	2.1822	6.3827	6.6859	3.4464	8.0977	7.3312	1.1010	7.6356	7.4681	2.1862	8.4140	5.2388	5.0294	6.9644	6.6025	2.5081	5.9526	7.1044	4.3586	8.9190	8.1600		8.1600	8.3770	2.5214	9.4243
H32	4.7579	4.7322	5.9497	5.4453	3.4626	6.9282	5.6335	3.9288	6.3827	6.3856	2.1822	8.0977	6.6859	3.4464	7.6356	7.3312	1.1010	8.4140	7.4681	2.1862	6.9644	5.2388	5.0294	5.9526	6.6025	2.5081	8.9190	7.1044	4.3586	8.1600	8.1600		9.4243	8.3770	2.5214
H33	5.5169	5.9225	3.9555	6.3001	6.2552	3.4527	6.9054	6.0548	3.4505	6.8100	7.5163	2.1868	7.8796	7.1606	2.1875	7.7960	8.4332	1.1008	8.2879	8.2805	4.3570	6.8646	5.2481	4.3576	6.6810	7.9309	2.5198	8.5161	7.3123	2.5214	8.3770	9.4243		9.1788	9.1788
H34	5.5169	5.9225	6.2552	3.9555	6.3001	6.0548	3.4527	6.9054	7.5163	3.4505	6.8100	7.1606	2.1868	7.8796	8.4332	2.1875	7.7960	8.2805	1.1008	8.2879	5.2481	4.3570	6.8646	7.9309	4.3576	6.6810	7.3123	2.5198	8.5161	9.4243	2.5214	8.3770	9.1788		9.1788
H35	5.5169	5.9225	6.3001	6.2552	3.9555	6.9054	6.0548	3.4527	6.8100	7.5163	3.4505	7.8796	7.1606	2.1868	7.7960	8.4332	2.1875	8.2879	8.2805	1.1008	6.8646	5.2481	4.3570	6.6810	7.9309	4.3576	8.5161	7.3123	2.5198	8.3770	9.4243	2.5214	9.1788	9.1788

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.310	C1	C3	C9	119.198
C1	C4	C7	122.310	C1	C4	C10	119.198
C1	C5	C8	122.310	C1	C5	C11	119.198
H2	C1	C3	106.836	H2	C1	C4	106.836
H2	C1	C5	106.836	C3	C1	C4	111.973
C3	C1	C5	111.973	C3	C6	C12	120.698
C3	C6	H21	119.674	C3	C9	C15	120.885
C3	C9	H24	119.411	C4	C1	C5	111.973
C4	C7	C13	120.698	C4	C7	H22	119.674
C4	C10	C16	120.885	C4	C10	H25	119.411
C5	C8	C14	120.698	C5	C8	H23	119.674
C5	C11	C17	120.885	C5	C11	H26	119.411
C6	C3	C9	118.482	C6	C12	C18	120.263
C6	C12	H27	119.725	C7	C4	C10	118.482
C7	C13	C19	120.263	C7	C13	H28	119.725
C8	C5	C11	118.482	C8	C14	C20	120.263
C8	C14	H29	119.725	C9	C15	C18	120.081
C9	C15	H30	119.850	C10	C16	C19	120.081
C10	C16	H31	119.850	C11	C17	C20	120.081
C11	C17	H32	119.850	C12	C5	H21	26.283
C12	C18	C15	119.591	C12	C18	H33	120.210
C13	C7	H22	119.623	C13	C19	C16	119.591
C13	C19	H34	120.210	C14	C8	H23	119.624
C14	C20	C17	119.591	C14	C20	H35	120.210
C15	C9	H24	119.705	C15	C18	H33	120.199
C16	C10	H25	119.704	C16	C19	H34	120.199
C17	C11	H26	119.704	C17	C20	H35	120.199
C18	C12	H27	120.012	C18	C15	H30	120.069
C19	C13	H28	120.012	C19	C16	H31	120.069
C20	C14	H29	120.012	C20	C17	H32	120.069

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)

using model chemistry: MP2=FULL/STO-3G

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: MP2=FULL/STO-3G

States and conformations

All results from a given calculation for C₁₉H₁₆ (Triphenylmethane)