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	hartrees
Energy at 0K	-528.612896
Energy at 298.15K	-528.616900
HF Energy	-527.271758
Nuclear repulsion energy	430.875719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3262	3121	0.37
2	A₁	3237	3097	2.93
3	A₁	1715	1641	0.00
4	A₁	1601	1531	206.08
5	A₁	1362	1303	46.94
6	A₁	1288	1232	32.97
7	A₁	1087	1040	9.33
8	A₁	841	805	13.43
9	A₁	709	679	24.54
10	A₁	485	464	0.08
11	A₁	306	292	1.80
12	A₂	905	866	0.00
13	A₂	599	573	0.00
14	A₂	258	247	0.00
15	B₁	963	921	1.26
16	B₁	792	758	65.16
17	B₁	688	658	2.37
18	B₁	544	520	0.06
19	B₁	321	307	0.06
20	B₁	156	150	0.21
21	B₂	3256	3115	0.99
22	B₂	1713	1639	75.45
23	B₂	1547	1480	77.76
24	B₂	1322	1265	0.26
25	B₂	1287	1231	37.78
26	B₂	1172	1121	4.32
27	B₂	1055	1009	120.95
28	B₂	583	557	2.99
29	B₂	507	485	1.08
30	B₂	275	264	0.11

Atom	y (Å)	z (Å)
C1	0.000	0.730
C2	1.209	0.020
C3	-1.209	0.020
C4	1.221	-1.380
C5	-1.221	-1.380
C6	0.000	-2.076
F7	0.000	2.065
F8	2.355	0.710
F9	-2.355	0.710
H10	2.183	-1.900
H11	-2.183	-1.900
H12	0.000	-3.171

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4022	1.4022	2.4374	2.4374	2.8061	1.3348	2.3549	2.3549	3.4181	3.4181	3.9014
C2	1.4022		2.4178	1.3992	2.8037	2.4194	2.3758	1.3380	3.6300	2.1527	3.8976	3.4123
C3	1.4022	2.4178		2.8037	1.3992	2.4194	2.3758	3.6300	1.3380	3.8976	2.1527	3.4123
C4	2.4374	1.3992	2.8037		2.4416	1.4056	3.6543	2.3777	4.1416	1.0942	3.4437	2.1682
C5	2.4374	2.8037	1.3992	2.4416		1.4056	3.6543	4.1416	2.3777	3.4437	1.0942	2.1682
C6	2.8061	2.4194	2.4194	1.4056	1.4056		4.1410	3.6482	3.6482	2.1904	2.1904	1.0953
F7	1.3348	2.3758	2.3758	3.6543	3.6543	4.1410		2.7166	2.7166	4.5262	4.5262	5.2362
F8	2.3549	1.3380	3.6300	2.3777	4.1416	3.6482	2.7166		4.7096	2.6158	5.2352	4.5401
F9	2.3549	3.6300	1.3380	4.1416	2.3777	3.6482	2.7166	4.7096		5.2352	2.6158	4.5401
H10	3.4181	2.1527	3.8976	1.0942	3.4437	2.1904	4.5262	2.6158	5.2352		4.3666	2.5266
H11	3.4181	3.8976	2.1527	3.4437	1.0942	2.1904	4.5262	5.2352	2.6158	4.3666		2.5266
H12	3.9014	3.4123	3.4123	2.1682	2.1682	1.0953	5.2362	4.5401	4.5401	2.5266	2.5266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.931	C1	C2	F8	118.478
C1	C3	C5	120.931	C1	C3	F9	118.478
C2	C1	C3	119.117	C2	C1	F7	120.442
C2	C4	C6	119.219	C2	C4	H10	118.886
C3	C1	F7	120.442	C3	C5	C6	119.219
C3	C5	H11	118.886	C4	C2	F8	120.591
C4	C6	C5	120.584	C4	C6	H12	119.708
C5	C3	F9	120.591	C5	C6	H12	119.708
C6	C4	H10	121.895	C6	C5	H11	121.895

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

using model chemistry: CCD/cc-pVDZ

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/cc-pVDZ

States and conformations

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