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	hartrees
Energy at 0K	-528.594429
Energy at 298.15K	-528.597983
HF Energy	-527.263513
Nuclear repulsion energy	430.780873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3289	3110	0.52
2	A₁	3267	3088	3.63
3	A₁	1704	1611	0.01
4	A₁	1585	1499	184.37
5	A₁	1348	1275	78.98
6	A₁	1263	1194	18.66
7	A₁	1096	1037	10.65
8	A₁	841	795	12.40
9	A₁	702	663	25.44
10	A₁	484	458	0.12
11	A₁	303	286	1.95
12	A₂	855	808	0.00
13	A₂	548	518	0.00
14	A₂	247	234	0.00
15	B₁	906	857	0.02
16	B₁	760	719	84.99
17	B₁	512	484	0.15
18	B₁	354	335	0.52
19	B₁	291	275	0.04
20	B₁	143	135	0.20
21	B₂	3283	3104	0.80
22	B₂	1699	1607	74.98
23	B₂	1547	1463	79.59
24	B₂	1306	1235	4.87
25	B₂	1291	1220	36.01
26	B₂	1195	1130	2.85
27	B₂	1039	982	134.40
28	B₂	580	548	3.82
29	B₂	505	477	1.31
30	B₂	276	261	0.07

Atom	y (Å)	z (Å)
C1	0.000	0.724
C2	1.203	0.014
C3	-1.203	0.014
C4	1.217	-1.379
C5	-1.217	-1.379
C6	0.000	-2.069
F7	0.000	2.068
F8	2.357	0.710
F9	-2.357	0.710
H10	2.168	-1.894
H11	-2.168	-1.894
H12	0.000	-3.151

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3969	1.3969	2.4299	2.4299	2.7936	1.3434	2.3569	2.3569	3.3997	3.3997	3.8756
C2	1.3969		2.4062	1.3931	2.7928	2.4061	2.3798	1.3472	3.6272	2.1388	3.8741	3.3866
C3	1.3969	2.4062		2.7928	1.3931	2.4061	2.3798	3.6272	1.3472	3.8741	2.1388	3.3866
C4	2.4299	1.3931	2.7928		2.4349	1.3997	3.6551	2.3792	4.1398	1.0816	3.4248	2.1504
C5	2.4299	2.7928	1.3931	2.4349		1.3997	3.6551	4.1398	2.3792	3.4248	1.0816	2.1504
C6	2.7936	2.4061	2.4061	1.3997	1.3997		4.1370	3.6440	3.6440	2.1754	2.1754	1.0820
F7	1.3434	2.3798	2.3798	3.6551	3.6551	4.1370		2.7199	2.7199	4.5164	4.5164	5.2190
F8	2.3569	1.3472	3.6272	2.3792	4.1398	3.6440	2.7199		4.7137	2.6110	5.2210	4.5237
F9	2.3569	3.6272	1.3472	4.1398	2.3792	3.6440	2.7199	4.7137		5.2210	2.6110	4.5237
H10	3.3997	2.1388	3.8741	1.0816	3.4248	2.1754	4.5164	2.6110	5.2210		4.3366	2.5064
H11	3.3997	3.8741	2.1388	3.4248	1.0816	2.1754	4.5164	5.2210	2.6110	4.3366		2.5064
H12	3.8756	3.3866	3.3866	2.1504	2.1504	1.0820	5.2190	4.5237	4.5237	2.5064	2.5064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.133	C1	C2	F8	118.371
C1	C3	C5	121.133	C1	C3	F9	118.371
C2	C1	C3	118.914	C2	C1	F7	120.543
C2	C4	C6	118.975	C2	C4	H10	119.055
C3	C1	F7	120.543	C3	C5	C6	118.975
C3	C5	H11	119.055	C4	C2	F8	120.495
C4	C6	C5	120.869	C4	C6	H12	119.566
C5	C3	F9	120.495	C5	C6	H12	119.566
C6	C4	H10	121.970	C6	C5	H11	121.970

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

using model chemistry: QCISD/6-31+G**

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/6-31+G**

States and conformations

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