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	hartrees
Energy at 0K	-525.257897
Energy at 298.15K	-525.261941
HF Energy	-524.366446
Nuclear repulsion energy	427.426714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3219	3130	0.21
2	A₁	3190	3101	2.74
3	A₁	1647	1601	6.56
4	A₁	1569	1525	92.49
5	A₁	1366	1328	18.28
6	A₁	1289	1253	15.93
7	A₁	1091	1061	8.44
8	A₁	867	843	6.95
9	A₁	694	675	17.50
10	A₁	494	480	0.04
11	A₁	296	287	2.63
12	A₂	931	905	0.00
13	A₂	612	595	0.00
14	A₂	265	258	0.00
15	B₁	964	937	5.01
16	B₁	813	791	87.93
17	B₁	732	712	8.52
18	B₁	568	552	0.00
19	B₁	330	320	0.25
20	B₁	159	154	0.33
21	B₂	3212	3123	0.75
22	B₂	1650	1604	44.64
23	B₂	1531	1489	35.26
24	B₂	1305	1269	17.67
25	B₂	1254	1219	0.87
26	B₂	1200	1167	0.26
27	B₂	1043	1014	68.40
28	B₂	581	565	3.33
29	B₂	506	492	0.05
30	B₂	267	260	0.23

Atom	y (Å)	z (Å)
C1	0.000	0.718
C2	1.210	0.013
C3	-1.210	0.013
C4	1.216	-1.385
C5	-1.216	-1.385
C6	0.000	-2.086
F7	0.000	2.084
F8	2.383	0.717
F9	-2.383	0.717
H10	2.169	-1.903
H11	-2.169	-1.903
H12	0.000	-3.174

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4005	1.4005	2.4287	2.4287	2.8036	1.3658	2.3830	2.3830	3.4025	3.4025	3.8914
C2	1.4005		2.4199	1.3973	2.7993	2.4222	2.3986	1.3681	3.6613	2.1428	3.8847	3.4081
C3	1.4005	2.4199		2.7993	1.3973	2.4222	2.3986	3.6613	1.3681	3.8847	2.1428	3.4081
C4	2.4287	1.3973	2.7993		2.4314	1.4034	3.6752	2.4037	4.1673	1.0856	3.4246	2.1629
C5	2.4287	2.7993	1.3973	2.4314		1.4034	3.6752	4.1673	2.4037	3.4246	1.0856	2.1629
C6	2.8036	2.4222	2.4222	1.4034	1.4034		4.1694	3.6786	3.6786	2.1770	2.1770	1.0877
F7	1.3658	2.3986	2.3986	3.6752	3.6752	4.1694		2.7473	2.7473	4.5391	4.5391	5.2572
F8	2.3830	1.3681	3.6613	2.4037	4.1673	3.6786	2.7473		4.7661	2.6288	5.2525	4.5620
F9	2.3830	3.6613	1.3681	4.1673	2.4037	3.6786	2.7473	4.7661		5.2525	2.6288	4.5620
H10	3.4025	2.1428	3.8847	1.0856	3.4246	2.1770	4.5391	2.6288	5.2525		4.3387	2.5138
H11	3.4025	3.8847	2.1428	3.4246	1.0856	2.1770	4.5391	5.2525	2.6288	4.3387		2.5138
H12	3.8914	3.4081	3.4081	2.1629	2.1629	1.0877	5.2572	4.5620	4.5620	2.5138	2.5138

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.474	C1	C2	F8	118.795
C1	C3	C5	120.474	C1	C3	F9	118.795
C2	C1	C3	119.526	C2	C1	F7	120.237
C2	C4	C6	119.735	C2	C4	H10	118.784
C3	C1	F7	120.237	C3	C5	C6	119.735
C3	C5	H11	118.784	C4	C2	F8	120.731
C4	C6	C5	120.056	C4	C6	H12	119.972
C5	C3	F9	120.731	C5	C6	H12	119.972
C6	C4	H10	121.481	C6	C5	H11	121.481

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

using model chemistry: CCD/3-21G

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/3-21G

States and conformations

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