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	hartrees
Energy at 0K	-529.371471
Energy at 298.15K	-529.375077
HF Energy	-529.371471
Nuclear repulsion energy	429.663498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3165	3120	0.73
2	A₁	3143	3098	4.48
3	A₁	1622	1599	0.25
4	A₁	1522	1500	189.91
5	A₁	1310	1292	57.94
6	A₁	1239	1221	25.70
7	A₁	1060	1044	10.05
8	A₁	813	802	10.34
9	A₁	687	677	17.42
10	A₁	467	460	0.06
11	A₁	291	287	1.01
12	A₂	832	820	0.00
13	A₂	550	542	0.00
14	A₂	246	243	0.00
15	B₁	905	893	0.63
16	B₁	732	721	62.07
17	B₁	611	602	0.13
18	B₁	525	517	0.22
19	B₁	293	289	0.02
20	B₁	148	146	0.10
21	B₂	3160	3115	2.38
22	B₂	1619	1596	71.46
23	B₂	1484	1463	78.11
24	B₂	1368	1348	0.45
25	B₂	1244	1226	40.87
26	B₂	1150	1133	1.30
27	B₂	1023	1008	106.43
28	B₂	560	552	2.14
29	B₂	490	483	1.23
30	B₂	255	251	0.04

Atom	y (Å)	z (Å)
C1	0.000	0.730
C2	1.210	0.017
C3	-1.210	0.017
C4	1.220	-1.383
C5	-1.220	-1.383
C6	0.000	-2.076
F7	0.000	2.072
F8	2.361	0.712
F9	-2.361	0.712
H10	2.181	-1.904
H11	-2.181	-1.904
H12	0.000	-3.170

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4052	1.4052	2.4404	2.4404	2.8067	1.3413	2.3606	2.3606	3.4200	3.4200	3.9003
C2	1.4052		2.4209	1.3996	2.8050	2.4178	2.3850	1.3439	3.6381	2.1519	3.8976	3.4087
C3	1.4052	2.4209		2.8050	1.3996	2.4178	2.3850	3.6381	1.3439	3.8976	2.1519	3.4087
C4	2.4404	1.3996	2.8050		2.4409	1.4037	3.6639	2.3849	4.1487	1.0928	3.4412	2.1640
C5	2.4404	2.8050	1.3996	2.4409		1.4037	3.6639	4.1487	2.3849	3.4412	1.0928	2.1640
C6	2.8067	2.4178	2.4178	1.4037	1.4037		4.1480	3.6532	3.6532	2.1878	2.1878	1.0936
F7	1.3413	2.3850	2.3850	3.6639	3.6639	4.1480		2.7243	2.7243	4.5346	4.5346	5.2416
F8	2.3606	1.3439	3.6381	2.3849	4.1487	3.6532	2.7243		4.7211	2.6219	5.2410	4.5431
F9	2.3606	3.6381	1.3439	4.1487	2.3849	3.6532	2.7243	4.7211		5.2410	2.6219	4.5431
H10	3.4200	2.1519	3.8976	1.0928	3.4412	2.1878	4.5346	2.6219	5.2410		4.3621	2.5218
H11	3.4200	3.8976	2.1519	3.4412	1.0928	2.1878	4.5346	5.2410	2.6219	4.3621		2.5218
H12	3.9003	3.4087	3.4087	2.1640	2.1640	1.0936	5.2416	4.5431	4.5431	2.5218	2.5218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.934	C1	C2	F8	118.326
C1	C3	C5	120.934	C1	C3	F9	118.326
C2	C1	C3	118.949	C2	C1	F7	120.525
C2	C4	C6	119.194	C2	C4	H10	118.884
C3	C1	F7	120.525	C3	C5	C6	119.194
C3	C5	H11	118.884	C4	C2	F8	120.740
C4	C6	C5	120.795	C4	C6	H12	119.603
C5	C3	F9	120.740	C5	C6	H12	119.603
C6	C4	H10	121.922	C6	C5	H11	121.922

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

using model chemistry: PBEPBE/6-31G*

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	0.216
2	C	0.298
3	C	0.298
4	C	-0.212
5	C	-0.212
6	C	-0.143
7	F	-0.236
8	F	-0.247
9	F	-0.247
10	H	0.164
11	H	0.164
12	H	0.157

<r²>	291.701
(<r²>)^1/2	17.079

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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