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	-731.952736
Energy at 298.15K
HF Energy	-728.969097
Nuclear repulsion energy	1289.171024

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	3235	3068	3.26
2	A	3225	3059	20.16
3	A	3217	3052	18.12
4	A	3207	3042	0.01
5	A	3197	3032	5.64
6	A	3051	2895	9.84
7	A	1650	1565	0.07
8	A	1628	1545	1.85
9	A	1521	1442	1.52
10	A	1478	1402	9.70
11	A	1457	1382	3.48
12	A	1336	1267	2.87
13	A	1205	1143	0.65
14	A	1201	1140	0.02
15	A	1180	1119	0.02
16	A	1106	1049	10.78
17	A	1050	996	0.07
18	A	1011	959	0.14
19	A	909	862	0.01
20	A	899	853	0.05
21	A	885	840	0.60
22	A	836	793	0.00
23	A	824	781	1.04
24	A	726	689	48.99
25	A	673	638	16.35
26	A	622	590	1.08
27	A	502	476	1.18
28	A	442	419	2.47
29	A	392	372	0.02
30	A	272	258	0.10
31	A	214	203	0.38
32	A	80	76	0.30
33	A	48	45	0.01
34	E	3234	3068	26.92
34	E	3234	3068	26.92
35	E	3225	3059	12.57
35	E	3225	3059	12.57
36	E	3217	3052	4.68
36	E	3217	3052	4.68
37	E	3207	3042	0.02
37	E	3207	3042	0.02
38	E	3196	3032	4.64
38	E	3196	3032	4.64
39	E	1646	1561	8.31
39	E	1646	1561	8.31
40	E	1633	1549	0.48
40	E	1633	1549	0.48
41	E	1522	1444	20.87
41	E	1522	1444	20.87
42	E	1480	1404	4.98
42	E	1480	1404	4.98
43	E	1469	1393	2.28
43	E	1469	1393	2.28
44	E	1352	1283	0.04
44	E	1352	1283	0.04
45	E	1293	1226	3.21
45	E	1293	1226	3.21
46	E	1222	1159	0.67
46	E	1222	1159	0.67
47	E	1202	1140	2.12
47	E	1202	1140	2.12
48	E	1180	1119	0.04
48	E	1180	1119	0.04
49	E	1102	1045	0.49
49	E	1102	1045	0.49
50	E	1052	998	7.07
50	E	1052	998	7.07
51	E	1011	959	1.92
51	E	1011	959	1.92
52	E	908	861	0.07
52	E	908	861	0.07
53	E	901	855	1.18
53	E	901	855	1.18
54	E	886	840	1.32
54	E	886	840	1.32
55	E	869	824	0.47
55	E	869	824	0.47
56	E	833	790	0.03
56	E	833	790	0.03
57	E	734	696	55.11
57	E	734	696	55.11
58	E	630	598	19.56
58	E	630	598	19.56
59	E	620	588	7.88
59	E	620	588	7.88
60	E	530	503	2.09
60	E	530	503	2.09
61	E	452	429	1.67
61	E	452	429	1.67
62	E	388	368	0.14
62	E	388	368	0.14
63	E	296	281	0.55
63	E	296	281	0.55
64	E	230	218	0.45
64	E	230	218	0.45
65	E	60	57	0.17
65	E	60	57	0.17
66	E	26	24	0.03
66	E	26	24	0.03

Unscaled Zero Point Vibrational Energy (zpe) 63241.4 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 59990.8 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
0.01318	0.01318	0.00772

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	1.449	0.385
C4	1.255	-0.725	0.385
C5	-1.255	-0.725	0.385
C6	0.716	1.880	-0.740
C7	1.270	-1.560	-0.740
C8	-1.986	-0.320	-0.740
C9	-0.792	2.375	1.081
C10	2.452	-0.502	1.081
C11	-1.661	-1.873	1.081
C12	0.638	3.212	-1.160
C13	2.463	-2.159	-1.160
C14	-3.101	-1.053	-1.160
C15	-0.866	3.705	0.666
C16	3.642	-1.102	0.666
C17	-2.775	-2.603	0.666
C18	-0.153	4.127	-0.461
C19	3.651	-1.931	-0.461
C20	-3.498	-2.196	-0.461
H21	1.342	1.175	-1.279
H22	0.346	-1.749	-1.279
H23	-1.688	0.575	-1.279
H24	-1.353	2.041	1.951
H25	2.445	0.151	1.951
H26	-1.091	-2.193	1.951
H27	1.200	3.534	-2.032
H28	2.461	-2.806	-2.032
H29	-3.661	-0.728	-2.032
H30	-1.479	4.411	1.219
H31	4.560	-0.925	1.219
H32	-3.081	-3.486	1.219
H33	-0.208	5.162	-0.786
H34	4.574	-2.401	-0.786
H35	-4.367	-2.761	-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		1.1002	1.5167	1.5167	1.5167	2.5527	2.5527	2.5527	2.5155	2.5155	2.5155	3.8328	3.8328	3.8328	3.8086	3.8086	3.8086	4.3276	4.3276	4.3276	2.7630	2.7630	2.7630	2.6930	2.6930	2.6930	4.7045	4.7045	4.7045	4.6686	4.6686	4.6686	5.4135	5.4135	5.4135
H2	1.1002		2.1199	2.1199	2.1199	3.3444	3.3444	3.3444	2.6437	2.6437	2.6437	4.5037	4.5037	4.5037	4.0100	4.0100	4.0100	4.7731	4.7731	4.7731	3.6726	3.6726	3.6726	2.4493	2.4493	2.4493	5.4446	5.4446	5.4446	4.7067	4.7067	4.7067	5.8374	5.8374	5.8374
C3	1.5167	2.1199		2.5105	2.5105	1.4010	3.4546	2.8880	1.4026	3.2102	3.7789	2.4290	4.6336	4.2738	2.4326	4.4557	4.9197	2.8124	5.0470	5.1225	2.1549	3.6221	2.5263	2.1530	3.1803	4.1121	3.4100	5.4780	4.8973	3.4140	5.2080	5.8779	3.8983	6.0927	6.1778
C4	1.5167	2.1199	2.5105		2.5105	2.8880	1.4010	3.4546	3.7789	1.4026	3.2102	4.2738	2.4290	4.6336	4.9197	2.4326	4.4557	5.1225	2.8124	5.0470	2.5263	2.1549	3.6221	4.1121	2.1530	3.1803	4.8973	3.4100	5.4780	5.8779	3.4140	5.2080	6.1778	3.8983	6.0927
C5	1.5167	2.1199	2.5105	2.5105		3.4546	2.8880	1.4010	3.2102	3.7789	1.4026	4.6336	4.2738	2.4290	4.4557	4.9197	2.4326	5.0470	5.1225	2.8124	3.6221	2.5263	2.1549	3.1803	4.1121	2.1530	5.4780	4.8973	3.4100	5.2080	5.8779	3.4140	6.0927	6.1778	3.8983
C6	2.5527	3.3444	1.4010	2.8880	3.4546		3.4842	3.4842	2.4150	3.4648	4.8007	1.3989	4.4204	4.8318	2.7947	4.4083	5.8532	2.4254	4.8186	5.8690	1.0863	3.6877	2.7879	3.3984	3.6359	5.2052	2.1543	5.1650	5.2558	3.8810	5.1460	6.8592	3.4098	5.7636	6.8826
C7	2.5527	3.3444	3.4546	1.4010	2.8880	3.4842		3.4842	4.8007	2.4150	3.4648	4.8318	1.3989	4.4204	5.8532	2.7947	4.4083	5.8690	2.4254	4.8186	2.7879	1.0863	3.6877	5.2052	3.3984	3.6359	5.2558	2.1543	5.1650	6.8592	3.8810	5.1460	6.8826	3.4098	5.7636
C8	2.5527	3.3444	2.8880	3.4546	1.4010	3.4842	3.4842		3.4648	4.8007	2.4150	4.4204	4.8318	1.3989	4.4083	5.8532	2.7947	4.8186	5.8690	2.4254	3.6877	2.7879	1.0863	3.6359	5.2052	3.3984	5.1650	5.2558	2.1543	5.1460	6.8592	3.8810	5.7636	6.8826	3.4098
C9	2.5155	2.6437	1.4026	3.7789	3.2102	2.4150	4.8007	3.4648		4.3354	4.3354	2.7869	6.0136	4.7016	1.3957	5.6494	5.3743	2.4202	6.3759	5.5310	3.4000	4.8858	3.1003	1.0880	4.0215	4.6591	3.8734	6.8638	5.2488	2.1539	6.2880	6.2937	3.4052	7.4219	6.5300
C10	2.5155	2.6437	3.2102	1.4026	3.7789	3.4648	2.4150	4.8007	4.3354		4.3354	4.7016	2.7869	6.0136	5.3743	1.3957	5.6494	5.5310	2.4202	6.3759	3.1003	3.4000	4.8858	4.6591	1.0880	4.0215	5.2488	3.8734	6.8638	6.2937	2.1539	6.2880	6.5300	3.4052	7.4219
C11	2.5155	2.6437	3.7789	3.2102	1.4026	4.8007	3.4648	2.4150	4.3354	4.3354		6.0136	4.7016	2.7869	5.6494	5.3743	1.3957	6.3759	5.5310	2.4202	4.8858	3.1003	3.4000	4.0215	4.6591	1.0880	6.8638	5.2488	3.8734	6.2880	6.2937	2.1539	7.4219	6.5300	3.4052
C12	3.8328	4.5037	2.4290	4.2738	4.6336	1.3989	4.8318	4.4204	2.7869	4.7016	6.0136		5.6723	5.6723	2.4167	5.5649	6.9857	1.3971	6.0015	6.8443	2.1589	4.9715	3.5188	3.8749	4.7232	6.4716	1.0864	6.3486	5.8963	3.4031	6.1766	8.0225	2.1582	6.8659	7.8017
C13	3.8328	4.5037	4.6336	2.4290	4.2738	4.4204	1.3989	4.8318	6.0136	2.7869	4.7016	5.6723		5.6723	6.9857	2.4167	5.5649	6.8443	1.3971	6.0015	3.5188	2.1589	4.9715	6.4716	3.8749	4.7232	5.8963	1.0864	6.3486	8.0225	3.4031	6.1766	7.8017	2.1582	6.8659
C14	3.8328	4.5037	4.2738	4.6336	2.4290	4.8318	4.4204	1.3989	4.7016	6.0136	2.7869	5.6723	5.6723		5.5649	6.9857	2.4167	6.0015	6.8443	1.3971	4.9715	3.5188	2.1589	4.7232	6.4716	3.8749	6.3486	5.8963	1.0864	6.1766	8.0225	3.4031	6.8659	7.8017	2.1582
C15	3.8086	4.0100	2.4326	4.9197	4.4557	2.7947	5.8532	4.4083	1.3957	5.3743	5.6494	2.4167	6.9857	5.5649		6.5905	6.5905	1.3990	7.3105	6.5587	3.8809	5.9164	3.7757	2.1579	5.0242	6.0404	3.4028	7.7941	5.8940	1.0863	7.1542	7.5450	2.1596	8.3062	7.4946
C16	3.8086	4.0100	4.4557	2.4326	4.9197	4.4083	2.7947	5.8532	5.6494	1.3957	5.3743	5.5649	2.4167	6.9857	6.5905		6.5905	6.5587	1.3990	7.3105	3.7757	3.8809	5.9164	6.0404	2.1579	5.0242	5.8940	3.4028	7.7941	7.5450	1.0863	7.1542	7.4946	2.1596	8.3062
C17	3.8086	4.0100	4.9197	4.4557	2.4326	5.8532	4.4083	2.7947	5.3743	5.6494	1.3957	6.9857	5.5649	2.4167	6.5905	6.5905		7.3105	6.5587	1.3990	5.9164	3.7757	3.8809	5.0242	6.0404	2.1580	7.7941	5.8940	3.4028	7.1542	7.5450	1.0863	8.3062	7.4946	2.1596
C18	4.3276	4.7731	2.8124	5.1225	5.0470	2.4254	5.8690	4.8186	2.4202	5.5310	6.3759	1.3971	6.8443	6.0015	1.3990	6.5587	7.3105		7.1536	7.1536	3.4090	5.9543	3.9556	3.4074	5.3265	6.8295	2.1565	7.5746	6.1925	2.1594	7.1100	8.3285	1.0859	8.0666	8.0815
C19	4.3276	4.7731	5.0470	2.8124	5.1225	4.8186	2.4254	5.8690	6.3759	2.4202	5.5310	6.0015	1.3971	6.8443	7.3105	1.3990	6.5587	7.1536		7.1536	3.9556	3.4090	5.9543	6.8295	3.4074	5.3265	6.1925	2.1565	7.5746	8.3285	2.1594	7.1100	8.0815	1.0859	8.0666
C20	4.3276	4.7731	5.1225	5.0470	2.8124	5.8690	4.8186	2.4254	5.5310	6.3759	2.4202	6.8443	6.0015	1.3971	6.5587	7.3105	1.3990	7.1536	7.1536		5.9543	3.9556	3.4090	5.3265	6.8295	3.4074	7.5746	6.1925	2.1565	7.1100	8.3285	2.1594	8.0666	8.0815	1.0859
H21	2.7630	3.6726	2.1549	2.5263	3.6221	1.0863	2.7879	3.6877	3.4000	3.1003	4.8858	2.1589	3.5188	4.9715	3.8809	3.7757	5.9164	3.4090	3.9556	5.9543		3.0888	3.0888	4.2951	3.5630	5.2622	2.4811	4.2033	5.4049	4.9672	4.5828	6.8938	4.3063	4.8453	6.9511
H22	2.7630	3.6726	3.6221	2.1549	2.5263	3.6877	1.0863	2.7879	4.8858	3.4000	3.1003	4.9715	2.1589	3.5188	5.9164	3.8809	3.7757	5.9543	3.4090	3.9556	3.0888		3.0888	5.2622	4.2951	3.5630	5.4049	2.4811	4.2033	6.8938	4.9672	4.5828	6.9511	4.3063	4.8453
H23	2.7630	3.6726	2.5263	3.6221	2.1549	2.7879	3.6877	1.0863	3.1003	4.8858	3.4000	3.5188	4.9715	2.1589	3.7757	5.9164	3.8809	3.9556	5.9543	3.4090	3.0888	3.0888		3.5630	5.2622	4.2951	4.2033	5.4049	2.4811	4.5828	6.8938	4.9672	4.8453	6.9511	4.3063
H24	2.6930	2.4493	2.1530	4.1121	3.1803	3.3984	5.2052	3.6359	1.0880	4.6591	4.0215	3.8749	6.4716	4.7232	2.1579	6.0404	5.0242	3.4074	6.8295	5.3265	4.2951	5.2622	3.5630		4.2422	4.2422	4.9614	7.3427	5.3721	2.4833	6.6556	5.8374	4.3060	7.8971	6.2955
H25	2.6930	2.4493	3.1803	2.1530	4.1121	3.6359	3.3984	5.2052	4.0215	1.0880	4.6591	4.7232	3.8749	6.4716	5.0242	2.1579	6.0404	5.3265	3.4074	6.8295	3.5630	4.2951	5.2622	4.2422		4.2422	5.3721	4.9614	7.3427	5.8374	2.4833	6.6556	6.2955	4.3060	7.8971
H26	2.6930	2.4493	4.1121	3.1803	2.1530	5.2052	3.6359	3.3984	4.6591	4.0215	1.0880	6.4716	4.7232	3.8749	6.0404	5.0242	2.1580	6.8295	5.3265	3.4074	5.2622	3.5630	4.2951	4.2422	4.2422		7.3427	5.3721	4.9614	6.6556	5.8374	2.4833	7.8971	6.2955	4.3060
H27	4.7045	5.4446	3.4100	4.8973	5.4780	2.1543	5.2558	5.1650	3.8734	5.2488	6.8638	1.0864	5.8963	6.3486	3.4028	5.8940	7.7941	2.1565	6.1925	7.5746	2.4811	5.4049	4.2033	4.9614	5.3721	7.3427		6.4647	6.4647	4.3033	6.4608	8.8423	2.4870	6.9402	8.4953
H28	4.7045	5.4446	5.4780	3.4100	4.8973	5.1650	2.1543	5.2558	6.8638	3.8734	5.2488	6.3486	1.0864	5.8963	7.7941	3.4028	5.8940	7.5746	2.1565	6.1925	4.2033	2.4811	5.4049	7.3427	4.9614	5.3721	6.4647		6.4647	8.8423	4.3033	6.4608	8.4953	2.4870	6.9402
H29	4.7045	5.4446	4.8973	5.4780	3.4100	5.2558	5.1650	2.1543	5.2488	6.8638	3.8734	5.8963	6.3486	1.0864	5.8940	7.7941	3.4028	6.1925	7.5746	2.1565	5.4049	4.2033	2.4811	5.3721	7.3427	4.9614	6.4647	6.4647		6.4608	8.8423	4.3033	6.9402	8.4953	2.4870
H30	4.6686	4.7067	3.4140	5.8779	5.2080	3.8810	6.8592	5.1460	2.1539	6.2937	6.2880	3.4031	8.0225	6.1766	1.0863	7.5450	7.1542	2.1594	8.3285	7.1100	4.9672	6.8938	4.5828	2.4833	5.8374	6.6556	4.3033	8.8423	6.4608		8.0583	8.0583	2.4901	9.3311	7.9873
H31	4.6686	4.7067	5.2080	3.4140	5.8779	5.1460	3.8810	6.8592	6.2880	2.1539	6.2937	6.1766	3.4031	8.0225	7.1542	1.0863	7.5450	7.1100	2.1594	8.3285	4.5828	4.9672	6.8938	6.6556	2.4833	5.8374	6.4608	4.3033	8.8423	8.0583		8.0583	7.9873	2.4901	9.3311
H32	4.6686	4.7067	5.8779	5.2080	3.4140	6.8592	5.1460	3.8810	6.2937	6.2880	2.1539	8.0225	6.1766	3.4031	7.5450	7.1542	1.0863	8.3285	7.1100	2.1594	6.8938	4.5828	4.9672	5.8374	6.6556	2.4833	8.8423	6.4608	4.3033	8.0583	8.0583		9.3311	7.9873	2.4901
H33	5.4135	5.8374	3.8983	6.1778	6.0927	3.4098	6.8826	5.7636	3.4052	6.5300	7.4219	2.1582	7.8017	6.8659	2.1596	7.4946	8.3062	1.0859	8.0815	8.0666	4.3063	6.9511	4.8453	4.3060	6.2955	7.8971	2.4870	8.4953	6.9402	2.4901	7.9873	9.3311		8.9481	8.9481
H34	5.4135	5.8374	6.0927	3.8983	6.1778	5.7636	3.4098	6.8826	7.4219	3.4052	6.5300	6.8659	2.1582	7.8017	8.3062	2.1596	7.4946	8.0666	1.0859	8.0815	4.8453	4.3063	6.9511	7.8971	4.3060	6.2955	6.9402	2.4870	8.4953	9.3311	2.4901	7.9873	8.9481		8.9481
H35	5.4135	5.8374	6.1778	6.0927	3.8983	6.8826	5.7636	3.4098	6.5300	7.4219	3.4052	7.8017	6.8659	2.1582	7.4946	8.3062	2.1596	8.0815	8.0666	1.0859	6.9511	4.8453	4.3063	6.2955	7.8971	4.3060	8.4953	6.9402	2.4870	7.9873	9.3311	2.4901	8.9481	8.9481

picture of Triphenylmethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	122.018	C1	C3	C9	118.957
C1	C4	C7	122.018	C1	C4	C10	118.957
C1	C5	C8	122.018	C1	C5	C11	118.957
H2	C1	C3	107.131	H2	C1	C4	107.131
H2	C1	C5	107.131	C3	C1	C4	111.706
C3	C1	C5	111.706	C3	C6	C12	120.354
C3	C6	H21	119.547	C3	C9	C15	120.759
C3	C9	H24	119.101	C4	C1	C5	111.706
C4	C7	C13	120.354	C4	C7	H22	119.547
C4	C10	C16	120.759	C4	C10	H25	119.101
C5	C8	C14	120.354	C5	C8	H23	119.547
C5	C11	C17	120.759	C5	C11	H26	119.101
C6	C3	C9	118.954	C6	C12	C18	120.333
C6	C12	H27	119.651	C7	C4	C10	118.954
C7	C13	C19	120.333	C7	C13	H28	119.651
C8	C5	C11	118.954	C8	C14	C20	120.333
C8	C14	H29	119.651	C9	C15	C18	119.993
C9	C15	H30	119.886	C10	C16	C19	119.993
C10	C16	H31	119.886	C11	C17	C20	119.993
C11	C17	H32	119.886	C12	C5	H21	26.922
C12	C18	C15	119.607	C12	C18	H33	120.214
C13	C7	H22	120.094	C13	C19	C16	119.607
C13	C19	H34	120.214	C14	C8	H23	120.094
C14	C20	C17	119.607	C14	C20	H35	120.214
C15	C9	H24	120.139	C15	C18	H33	120.178
C16	C10	H25	120.139	C16	C19	H34	120.178
C17	C11	H26	120.139	C17	C20	H35	120.178
C18	C12	H27	120.016	C18	C15	H30	120.122
C19	C13	H28	120.016	C19	C16	H31	120.122
C20	C14	H29	120.016	C20	C17	H32	120.122

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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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)