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	hartrees
Energy at 0K	-528.842937
Energy at 298.15K
HF Energy	-527.428982
Nuclear repulsion energy	433.710071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3098	0.38
2	A₁	3244	3075	3.20
3	A₁	1703	1615	0.02
4	A₁	1594	1511	200.86
5	A₁	1363	1292	69.36
6	A₁	1284	1217	26.03
7	A₁	1099	1042	10.30
8	A₁	847	803	12.37
9	A₁	712	675	24.06
10	A₁	492	467	0.12
11	A₁	312	296	2.01
12	A₂	759	720	0.00
13	A₂	531	504	0.00
14	A₂	221	209	0.00
15	B₁	748	710	15.58
16	B₁	723	685	58.51
17	B₁	485	460	0.01
18	B₁	297	281	0.00
19	B₁	138	131	0.23
20	B₁	1084i	1027i	0.60
21	B₂	3261	3092	0.78
22	B₂	1699	1611	78.01
23	B₂	1550	1469	80.92
24	B₂	1302	1234	36.87
25	B₂	1285	1218	4.82
26	B₂	1192	1130	3.94
27	B₂	1059	1004	129.44
28	B₂	590	560	3.33
29	B₂	514	487	1.24
30	B₂	288	273	0.10

Atom	y (Å)	z (Å)
C1	0.000	0.723
C2	1.197	0.017
C3	-1.197	0.017
C4	1.210	-1.369
C5	-1.210	-1.369
C6	0.000	-2.056
F7	0.000	2.053
F8	2.341	0.703
F9	-2.341	0.703
H10	2.160	-1.884
H11	-2.160	-1.884
H12	0.000	-3.138

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3897	1.3897	2.4163	2.4163	2.7794	1.3300	2.3413	2.3413	3.3855	3.3855	3.8609
C2	1.3897		2.3942	1.3857	2.7773	2.3942	2.3618	1.3339	3.6041	2.1309	3.8580	3.3745
C3	1.3897	2.3942		2.7773	1.3857	2.3942	2.3618	3.6041	1.3339	3.8580	2.1309	3.3745
C4	2.4163	1.3857	2.7773		2.4199	1.3918	3.6292	2.3600	4.1111	1.0809	3.4093	2.1435
C5	2.4163	2.7773	1.3857	2.4199		1.3918	3.6292	4.1111	2.3600	3.4093	1.0809	2.1435
C6	2.7794	2.3942	2.3942	1.3918	1.3918		4.1094	3.6186	3.6186	2.1670	2.1670	1.0815
F7	1.3300	2.3618	2.3618	3.6292	3.6292	4.1094		2.7027	2.7027	4.4905	4.4905	5.1909
F8	2.3413	1.3339	3.6041	2.3600	4.1111	3.6186	2.7027		4.6825	2.5928	5.1916	4.4980
F9	2.3413	3.6041	1.3339	4.1111	2.3600	3.6186	2.7027	4.6825		5.1916	2.5928	4.4980
H10	3.3855	2.1309	3.8580	1.0809	3.4093	2.1670	4.4905	2.5928	5.1916		4.3203	2.4978
H11	3.3855	3.8580	2.1309	3.4093	1.0809	2.1670	4.4905	5.1916	2.5928	4.3203		2.4978
H12	3.8609	3.3745	3.3745	2.1435	2.1435	1.0815	5.1909	4.4980	4.4980	2.4978	2.4978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.058	C1	C2	F8	118.542
C1	C3	C5	121.058	C1	C3	F9	118.542
C2	C1	C3	118.946	C2	C1	F7	120.527
C2	C4	C6	119.089	C2	C4	H10	119.002
C3	C1	F7	120.527	C3	C5	C6	119.089
C3	C5	H11	119.002	C4	C2	F8	120.400
C4	C6	C5	120.760	C4	C6	H12	119.620
C5	C3	F9	120.400	C5	C6	H12	119.620
C6	C4	H10	121.910	C6	C5	H11	121.910

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

using model chemistry: CCD/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: CCD/TZVP

States and conformations

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