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	hartrees
Energy at 0K	-528.513876
Energy at 298.15K	-528.517623
HF Energy	-527.238228
Nuclear repulsion energy	431.954508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3256	3082	0.46
2	A₁	3233	3060	3.77
3	A₁	1726	1634	0.00
4	A₁	1613	1527	186.44
5	A₁	1374	1300	46.08
6	A₁	1300	1231	24.74
7	A₁	1106	1047	9.76
8	A₁	853	808	12.25
9	A₁	714	675	23.05
10	A₁	490	464	0.06
11	A₁	304	288	2.03
12	A₂	863	817	0.00
13	A₂	562	532	0.00
14	A₂	256	243	0.00
15	B₁	903	855	0.08
16	B₁	769	728	76.76
17	B₁	537	508	0.01
18	B₁	479	453	1.08
19	B₁	307	290	0.16
20	B₁	154	146	0.22
21	B₂	3251	3077	0.94
22	B₂	1724	1632	66.50
23	B₂	1564	1480	77.93
24	B₂	1320	1249	0.93
25	B₂	1306	1236	31.92
26	B₂	1204	1140	2.64
27	B₂	1066	1009	114.35
28	B₂	586	555	3.39
29	B₂	510	483	0.86
30	B₂	272	258	0.12

Atom	y (Å)	z (Å)
C1	0.000	0.722
C2	1.201	0.015
C3	-1.201	0.015
C4	1.214	-1.376
C5	-1.214	-1.376
C6	0.000	-2.066
F7	0.000	2.061
F8	2.349	0.710
F9	-2.349	0.710
H10	2.170	-1.893
H11	-2.170	-1.893
H12	0.000	-3.154

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3935	1.3935	2.4239	2.4239	2.7880	1.3392	2.3493	2.3493	3.3985	3.3985	3.8757
C2	1.3935		2.4016	1.3907	2.7868	2.4025	2.3726	1.3424	3.6174	2.1404	3.8735	3.3885
C3	1.3935	2.4016		2.7868	1.3907	2.4025	2.3726	3.6174	1.3424	3.8735	2.1404	3.3885
C4	2.4239	1.3907	2.7868		2.4286	1.3968	3.6452	2.3744	4.1290	1.0869	3.4236	2.1530
C5	2.4239	2.7868	1.3907	2.4286		1.3968	3.6452	4.1290	2.3744	3.4236	1.0869	2.1530
C6	2.7880	2.4025	2.4025	1.3968	1.3968		4.1272	3.6365	3.6365	2.1767	2.1767	1.0877
F7	1.3392	2.3726	2.3726	3.6452	3.6452	4.1272		2.7102	2.7102	4.5110	4.5110	5.2149
F8	2.3493	1.3424	3.6174	2.3744	4.1290	3.6365	2.7102		4.6985	2.6096	5.2154	4.5217
F9	2.3493	3.6174	1.3424	4.1290	2.3744	3.6365	2.7102	4.6985		5.2154	2.6096	4.5217
H10	3.3985	2.1404	3.8735	1.0869	3.4236	2.1767	4.5110	2.6096	5.2154		4.3398	2.5093
H11	3.3985	3.8735	2.1404	3.4236	1.0869	2.1767	4.5110	5.2154	2.6096	4.3398		2.5093
H12	3.8757	3.3885	3.3885	2.1530	2.1530	1.0877	5.2149	4.5217	4.5217	2.5093	2.5093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.051	C1	C2	F8	118.328
C1	C3	C5	121.051	C1	C3	F9	118.328
C2	C1	C3	119.013	C2	C1	F7	120.493
C2	C4	C6	119.059	C2	C4	H10	119.009
C3	C1	F7	120.493	C3	C5	C6	119.059
C3	C5	H11	119.009	C4	C2	F8	120.622
C4	C6	C5	120.768	C4	C6	H12	119.616
C5	C3	F9	120.622	C5	C6	H12	119.616
C6	C4	H10	121.932	C6	C5	H11	121.932

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

using model chemistry: CCD/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 C6H3F3 (Benzene trifluoride 123)

using model chemistry: CCD/6-31G*

States and conformations

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