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	hartrees
Energy at 0K	-526.561330
Energy at 298.15K	-526.565528
HF Energy	-526.561330
Nuclear repulsion energy	431.090192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3271	3151	0.11
2	A₁	3246	3127	1.99
3	A₁	1674	1612	8.95
4	A₁	1589	1531	135.79
5	A₁	1383	1332	21.01
6	A₁	1306	1258	18.84
7	A₁	1109	1069	10.17
8	A₁	869	837	7.74
9	A₁	712	686	16.55
10	A₁	498	480	0.06
11	A₁	299	288	1.66
12	A₂	970	935	0.00
13	A₂	638	614	0.00
14	A₂	270	260	0.00
15	B₁	1047	1008	6.66
16	B₁	859	828	52.47
17	B₁	787	758	54.74
18	B₁	592	570	0.01
19	B₁	340	327	0.06
20	B₁	161	155	0.19
21	B₂	3264	3144	0.03
22	B₂	1675	1614	62.13
23	B₂	1547	1490	54.11
24	B₂	1370	1320	0.23
25	B₂	1316	1268	21.75
26	B₂	1227	1182	0.34
27	B₂	1063	1024	75.60
28	B₂	584	563	2.43
29	B₂	513	494	0.32
30	B₂	268	258	0.12

Atom	y (Å)	z (Å)
C1	0.000	0.714
C2	1.201	0.012
C3	-1.201	0.012
C4	1.205	-1.374
C5	-1.205	-1.374
C6	0.000	-2.068
F7	0.000	2.068
F8	2.363	0.710
F9	-2.363	0.710
H10	2.155	-1.890
H11	-2.155	-1.890
H12	0.000	-3.151

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3912	1.3912	2.4111	2.4111	2.7820	1.3533	2.3629	2.3629	3.3804	3.3804	3.8652
C2	1.3912		2.4023	1.3863	2.7773	2.4021	2.3804	1.3551	3.6317	2.1282	3.8582	3.3837
C3	1.3912	2.4023		2.7773	1.3863	2.4021	2.3804	3.6317	1.3551	3.8582	2.1282	3.3837
C4	2.4111	1.3863	2.7773		2.4109	1.3909	3.6464	2.3838	4.1323	1.0811	3.4003	2.1474
C5	2.4111	2.7773	1.3863	2.4109		1.3909	3.6464	4.1323	2.3838	3.4003	1.0811	2.1474
C6	2.7820	2.4021	2.4021	1.3909	1.3909		4.1353	3.6468	3.6468	2.1628	2.1628	1.0832
F7	1.3533	2.3804	2.3804	3.6464	3.6464	4.1353		2.7252	2.7252	4.5064	4.5064	5.2185
F8	2.3629	1.3551	3.6317	2.3838	4.1323	3.6468	2.7252		4.7259	2.6081	5.2130	4.5266
F9	2.3629	3.6317	1.3551	4.1323	2.3838	3.6468	2.7252	4.7259		5.2130	2.6081	4.5266
H10	3.3804	2.1282	3.8582	1.0811	3.4003	2.1628	4.5064	2.6081	5.2130		4.3109	2.4973
H11	3.3804	3.8582	2.1282	3.4003	1.0811	2.1628	4.5064	5.2130	2.6081	4.3109		2.4973
H12	3.8652	3.3837	3.3837	2.1474	2.1474	1.0832	5.2185	4.5266	4.5266	2.4973	2.4973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.474	C1	C2	F8	118.720
C1	C3	C5	120.474	C1	C3	F9	118.720
C2	C1	C3	119.405	C2	C1	F7	120.297
C2	C4	C6	119.749	C2	C4	H10	118.686
C3	C1	F7	120.297	C3	C5	C6	119.749
C3	C5	H11	118.686	C4	C2	F8	120.806
C4	C6	C5	120.147	C4	C6	H12	119.926
C5	C3	F9	120.806	C5	C6	H12	119.926
C6	C4	H10	121.565	C6	C5	H11	121.565

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	0.245
2	C	0.282
3	C	0.282
4	C	-0.255
5	C	-0.255
6	C	-0.222
7	F	-0.274
8	F	-0.283
9	F	-0.283
10	H	0.258
11	H	0.258
12	H	0.244

<r²>	290.586
(<r²>)^1/2	17.047

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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