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	hartrees
Energy at 0K	-529.316817
Energy at 298.15K	-529.320772
HF Energy	-529.316817
Nuclear repulsion energy	429.071622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3284	3142	0.07
2	A₁	3258	3117	3.70
3	A₁	1699	1625	2.34
4	A₁	1580	1511	129.08
5	A₁	1354	1295	42.65
6	A₁	1275	1220	15.78
7	A₁	1107	1059	10.76
8	A₁	853	816	10.18
9	A₁	698	668	23.26
10	A₁	488	467	0.07
11	A₁	296	283	2.32
12	A₂	930	890	0.00
13	A₂	581	556	0.00
14	A₂	259	248	0.00
15	B₁	1010	966	1.50
16	B₁	806	771	93.12
17	B₁	697	667	2.63
18	B₁	559	535	0.01
19	B₁	304	290	0.23
20	B₁	155	148	0.42
21	B₂	3277	3135	0.28
22	B₂	1698	1624	50.77
23	B₂	1545	1478	60.09
24	B₂	1410	1348	0.01
25	B₂	1299	1243	20.91
26	B₂	1218	1165	1.43
27	B₂	1037	992	100.31
28	B₂	580	555	3.63
29	B₂	504	482	0.79
30	B₂	267	255	0.12

Atom	y (Å)	z (Å)
C1	0.000	0.718
C2	1.202	0.011
C3	-1.202	0.011
C4	1.213	-1.380
C5	-1.213	-1.380
C6	0.000	-2.071
F7	0.000	2.078
F8	2.372	0.711
F9	-2.372	0.711
H10	2.164	-1.896
H11	-2.164	-1.896
H12	0.000	-3.155

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3944	1.3944	2.4226	2.4226	2.7891	1.3608	2.3720	2.3720	3.3933	3.3933	3.8725
C2	1.3944		2.4037	1.3902	2.7861	2.4040	2.3918	1.3637	3.6418	2.1356	3.8684	3.3859
C3	1.3944	2.4037		2.7861	1.3902	2.4040	2.3918	3.6418	1.3637	3.8684	2.1356	3.3859
C4	2.4226	1.3902	2.7861		2.4252	1.3961	3.6645	2.3904	4.1496	1.0826	3.4159	2.1499
C5	2.4226	2.7861	1.3902	2.4252		1.3961	3.6645	4.1496	2.3904	3.4159	1.0826	2.1499
C6	2.7891	2.4040	2.4040	1.3961	1.3961		4.1499	3.6561	3.6561	2.1712	2.1712	1.0834
F7	1.3608	2.3918	2.3918	3.6645	3.6645	4.1499		2.7381	2.7381	4.5255	4.5255	5.2333
F8	2.3720	1.3637	3.6418	2.3904	4.1496	3.6561	2.7381		4.7440	2.6151	5.2318	4.5354
F9	2.3720	3.6418	1.3637	4.1496	2.3904	3.6561	2.7381	4.7440		5.2318	2.6151	4.5354
H10	3.3933	2.1356	3.8684	1.0826	3.4159	2.1712	4.5255	2.6151	5.2318		4.3281	2.5036
H11	3.3933	3.8684	2.1356	3.4159	1.0826	2.1712	4.5255	5.2318	2.6151	4.3281		2.5036
H12	3.8725	3.3859	3.3859	2.1499	2.1499	1.0834	5.2333	4.5354	4.5354	2.5036	2.5036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.915	C1	C2	F8	118.634
C1	C3	C5	120.915	C1	C3	F9	118.634
C2	C1	C3	119.059	C2	C1	F7	120.470
C2	C4	C6	119.261	C2	C4	H10	118.938
C3	C1	F7	120.470	C3	C5	C6	119.261
C3	C5	H11	118.938	C4	C2	F8	120.451
C4	C6	C5	120.588	C4	C6	H12	119.706
C5	C3	F9	120.451	C5	C6	H12	119.706
C6	C4	H10	121.801	C6	C5	H11	121.801

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

using model chemistry: HSEh1PBE/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	0.253
2	C	0.285
3	C	0.285
4	C	-0.173
5	C	-0.173
6	C	-0.161
7	F	-0.296
8	F	-0.314
9	F	-0.314
10	H	0.207
11	H	0.207
12	H	0.193

<r²>	293.323
(<r²>)^1/2	17.127

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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