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	hartrees
Energy at 0K	-529.514653
Energy at 298.15K	-529.518330
HF Energy	-529.514653
Nuclear repulsion energy	430.268227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3146	3113	1.61
2	A₁	3124	3092	4.68
3	A₁	1612	1595	0.73
4	A₁	1503	1487	194.17
5	A₁	1291	1277	82.77
6	A₁	1213	1200	22.07
7	A₁	1054	1043	12.24
8	A₁	810	802	12.27
9	A₁	683	675	21.94
10	A₁	467	463	0.09
11	A₁	294	291	1.14
12	A₂	834	826	0.00
13	A₂	560	554	0.00
14	A₂	245	242	0.00
15	B₁	897	888	0.68
16	B₁	734	726	74.67
17	B₁	650	643	4.27
18	B₁	529	524	0.18
19	B₁	294	291	0.18
20	B₁	146	145	0.12
21	B₂	3139	3106	3.51
22	B₂	1608	1591	68.50
23	B₂	1472	1456	83.11
24	B₂	1354	1340	0.51
25	B₂	1230	1218	39.48
26	B₂	1146	1134	1.61
27	B₂	1007	997	133.68
28	B₂	562	556	2.43
29	B₂	491	486	1.73
30	B₂	263	260	0.04

Atom	y (Å)	z (Å)
C1	0.000	0.728
C2	1.208	0.016
C3	-1.208	0.016
C4	1.217	-1.379
C5	-1.217	-1.379
C6	0.000	-2.071
F7	0.000	2.068
F8	2.358	0.709
F9	-2.358	0.709
H10	2.176	-1.900
H11	-2.176	-1.900
H12	0.000	-3.163

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4018	1.4018	2.4334	2.4334	2.7995	1.3399	2.3584	2.3584	3.4118	3.4118	3.8914
C2	1.4018		2.4153	1.3956	2.7974	2.4119	2.3808	1.3432	3.6327	2.1468	3.8886	3.4012
C3	1.4018	2.4153		2.7974	1.3956	2.4119	2.3808	3.6327	1.3432	3.8886	2.1468	3.4012
C4	2.4334	1.3956	2.7974		2.4335	1.3999	3.6557	2.3801	4.1404	1.0914	3.4326	2.1595
C5	2.4334	2.7974	1.3956	2.4335		1.3999	3.6557	4.1404	2.3801	3.4326	1.0914	2.1595
C6	2.7995	2.4119	2.4119	1.3999	1.3999		4.1395	3.6460	3.6460	2.1829	2.1829	1.0919
F7	1.3399	2.3808	2.3808	3.6557	3.6557	4.1395		2.7218	2.7218	4.5253	4.5253	5.2314
F8	2.3584	1.3432	3.6327	2.3801	4.1404	3.6460	2.7218		4.7166	2.6152	5.2314	4.5341
F9	2.3584	3.6327	1.3432	4.1404	2.3801	3.6460	2.7218	4.7166		5.2314	2.6152	4.5341
H10	3.4118	2.1468	3.8886	1.0914	3.4326	2.1829	4.5253	2.6152	5.2314		4.3522	2.5164
H11	3.4118	3.8886	2.1468	3.4326	1.0914	2.1829	4.5253	5.2314	2.6152	4.3522		2.5164
H12	3.8914	3.4012	3.4012	2.1595	2.1595	1.0919	5.2314	4.5341	4.5341	2.5164	2.5164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.889	C1	C2	F8	118.429
C1	C3	C5	120.889	C1	C3	F9	118.429
C2	C1	C3	118.970	C2	C1	F7	120.515
C2	C4	C6	119.260	C2	C4	H10	118.852
C3	C1	F7	120.515	C3	C5	C6	119.260
C3	C5	H11	118.852	C4	C2	F8	120.682
C4	C6	C5	120.732	C4	C6	H12	119.634
C5	C3	F9	120.682	C5	C6	H12	119.634
C6	C4	H10	121.887	C6	C5	H11	121.887

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

using model chemistry: PBEPBE/6-311G*

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	0.146
2	C	0.228
3	C	0.228
4	C	-0.261
5	C	-0.261
6	C	-0.186
7	F	-0.168
8	F	-0.183
9	F	-0.183
10	H	0.216
11	H	0.216
12	H	0.207

<r²>	291.708
(<r²>)^1/2	17.079

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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