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	hartrees
Energy at 0K	-528.860840
Energy at 298.15K
HF Energy	-527.428331
Nuclear repulsion energy	433.033335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3113	0.49
2	A₁	3234	3090	3.34
3	A₁	1690	1614	0.00
4	A₁	1579	1509	193.77
5	A₁	1351	1290	74.48
6	A₁	1269	1212	22.85
7	A₁	1093	1044	10.19
8	A₁	839	801	12.06
9	A₁	705	674	23.39
10	A₁	489	467	0.12
11	A₁	310	296	1.89
12	A₂	752	718	0.00
13	A₂	526	502	0.00
14	A₂	219	209	0.00
15	B₁	743	710	12.05
16	B₁	720	688	61.13
17	B₁	472	451	0.01
18	B₁	293	280	0.00
19	B₁	137	131	0.23
20	B₁	1078i	1030i	0.79
21	B₂	3252	3107	0.89
22	B₂	1685	1610	78.18
23	B₂	1539	1470	80.46
24	B₂	1293	1235	39.06
25	B₂	1270	1213	2.73
26	B₂	1187	1134	3.30
27	B₂	1049	1002	129.22
28	B₂	586	560	3.31
29	B₂	510	488	1.22
30	B₂	285	272	0.09

Atom	y (Å)	z (Å)
C1	0.000	0.724
C2	1.199	0.017
C3	-1.199	0.017
C4	1.212	-1.371
C5	-1.212	-1.371
C6	0.000	-2.059
F7	0.000	2.056
F8	2.345	0.704
F9	-2.345	0.704
H10	2.162	-1.886
H11	-2.162	-1.886
H12	0.000	-3.141

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3917	1.3917	2.4198	2.4198	2.7830	1.3327	2.3447	2.3447	3.3896	3.3896	3.8651
C2	1.3917		2.3974	1.3875	2.7812	2.3971	2.3659	1.3361	3.6093	2.1332	3.8625	3.3778
C3	1.3917	2.3974		2.7812	1.3875	2.3971	2.3659	3.6093	1.3361	3.8625	2.1332	3.3778
C4	2.4198	1.3875	2.7812		2.4235	1.3936	3.6352	2.3637	4.1172	1.0815	3.4133	2.1455
C5	2.4198	2.7812	1.3875	2.4235		1.3936	3.6352	4.1172	2.3637	3.4133	1.0815	2.1455
C6	2.7830	2.3971	2.3971	1.3936	1.3936		4.1157	3.6237	3.6237	2.1693	2.1693	1.0821
F7	1.3327	2.3659	2.3659	3.6352	3.6352	4.1157		2.7069	2.7069	4.4970	4.4970	5.1978
F8	2.3447	1.3361	3.6093	2.3637	4.1172	3.6237	2.7069		4.6893	2.5967	5.1983	4.5035
F9	2.3447	3.6093	1.3361	4.1172	2.3637	3.6237	2.7069	4.6893		5.1983	2.5967	4.5035
H10	3.3896	2.1332	3.8625	1.0815	3.4133	2.1693	4.4970	2.5967	5.1983		4.3247	2.5001
H11	3.3896	3.8625	2.1332	3.4133	1.0815	2.1693	4.4970	5.1983	2.5967	4.3247		2.5001
H12	3.8651	3.3778	3.3778	2.1455	2.1455	1.0821	5.1978	4.5035	4.5035	2.5001	2.5001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.074	C1	C2	F8	118.517
C1	C3	C5	121.074	C1	C3	F9	118.517
C2	C1	C3	118.928	C2	C1	F7	120.536
C2	C4	C6	119.065	C2	C4	H10	119.017
C3	C1	F7	120.536	C3	C5	C6	119.065
C3	C5	H11	119.017	C4	C2	F8	120.409
C4	C6	C5	120.794	C4	C6	H12	119.603
C5	C3	F9	120.409	C5	C6	H12	119.603
C6	C4	H10	121.918	C6	C5	H11	121.918

All results from a given calculation for C₆H₃F₃ (Benzene trifluoride 123)

using model chemistry: QCISD/TZVP

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 C6H3F3 (Benzene trifluoride 123)

using model chemistry: QCISD/TZVP

States and conformations

All results from a given calculation for C₆H₃F₃ (Benzene trifluoride 123)