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	hartrees
Energy at 0K	-529.633310
Energy at 298.15K	-529.637348
HF Energy	-529.633310
Nuclear repulsion energy	434.911986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3232	3106	0.09
2	A₁	3210	3086	3.16
3	A₁	1681	1616	0.01
4	A₁	1573	1512	229.48
5	A₁	1349	1296	69.43
6	A₁	1277	1227	31.18
7	A₁	1089	1046	9.81
8	A₁	844	811	11.86
9	A₁	713	685	21.17
10	A₁	487	468	0.10
11	A₁	308	296	1.27
12	A₂	898	863	0.00
13	A₂	593	570	0.00
14	A₂	257	247	0.00
15	B₁	977	939	0.99
16	B₁	791	760	57.59
17	B₁	720	692	15.47
18	B₁	560	538	0.09
19	B₁	309	297	0.08
20	B₁	155	149	0.16
21	B₂	3225	3100	0.67
22	B₂	1678	1613	83.24
23	B₂	1530	1471	94.74
24	B₂	1365	1312	0.33
25	B₂	1281	1231	42.21
26	B₂	1177	1132	3.22
27	B₂	1056	1015	127.20
28	B₂	585	562	2.65
29	B₂	511	491	1.79
30	B₂	278	267	0.05

Atom	y (Å)	z (Å)
C1	0.000	0.721
C2	1.194	0.016
C3	-1.194	0.016
C4	1.206	-1.365
C5	-1.206	-1.365
C6	0.000	-2.050
F7	0.000	2.047
F8	2.333	0.702
F9	-2.333	0.702
H10	2.157	-1.881
H11	-2.157	-1.881
H12	0.000	-3.132

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3870	1.3870	2.4100	2.4100	2.7712	1.3260	2.3336	2.3336	3.3797	3.3797	3.8530
C2	1.3870		2.3889	1.3817	2.7697	2.3867	2.3562	1.3293	3.5939	2.1273	3.8509	3.3671
C3	1.3870	2.3889		2.7697	1.3817	2.3867	2.3562	3.5939	1.3293	3.8509	2.1273	3.3671
C4	2.4100	1.3817	2.7697		2.4120	1.3867	3.6194	2.3545	4.0988	1.0815	3.4019	2.1388
C5	2.4100	2.7697	1.3817	2.4120		1.3867	3.6194	4.0988	2.3545	3.4019	1.0815	2.1388
C6	2.7712	2.3867	2.3867	1.3867	1.3867		4.0972	3.6079	3.6079	2.1632	2.1632	1.0818
F7	1.3260	2.3562	2.3562	3.6194	3.6194	4.0972		2.6937	2.6937	4.4813	4.4813	5.1790
F8	2.3336	1.3293	3.5939	2.3545	4.0988	3.6079	2.6937		4.6670	2.5888	5.1799	4.4878
F9	2.3336	3.5939	1.3293	4.0988	2.3545	3.6079	2.6937	4.6670		5.1799	2.5888	4.4878
H10	3.3797	2.1273	3.8509	1.0815	3.4019	2.1632	4.4813	2.5888	5.1799		4.3131	2.4930
H11	3.3797	3.8509	2.1273	3.4019	1.0815	2.1632	4.4813	5.1799	2.5888	4.3131		2.4930
H12	3.8530	3.3671	3.3671	2.1388	2.1388	1.0818	5.1790	4.4878	4.4878	2.4930	2.4930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.025	C1	C2	F8	118.416
C1	C3	C5	121.025	C1	C3	F9	118.416
C2	C1	C3	118.904	C2	C1	F7	120.548
C2	C4	C6	119.105	C2	C4	H10	118.959
C3	C1	F7	120.548	C3	C5	C6	119.105
C3	C5	H11	118.959	C4	C2	F8	120.558
C4	C6	C5	120.836	C4	C6	H12	119.582
C5	C3	F9	120.558	C5	C6	H12	119.582
C6	C4	H10	121.937	C6	C5	H11	121.937

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	0.126
2	C	0.201
3	C	0.201
4	C	-0.195
5	C	-0.195
6	C	-0.117
7	F	-0.134
8	F	-0.146
9	F	-0.146
10	H	0.137
11	H	0.137
12	H	0.132

<r²>	286.141
(<r²>)^1/2	16.916

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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