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	hartrees
Energy at 0K	-529.411787
Energy at 298.15K	-529.415534
HF Energy	-529.411787
Nuclear repulsion energy	429.275558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3158	3139	0.16
2	A₁	3136	3118	3.29
3	A₁	1623	1614	0.07
4	A₁	1511	1502	202.93
5	A₁	1294	1287	61.33
6	A₁	1222	1215	27.72
7	A₁	1047	1041	10.12
8	A₁	806	801	12.08
9	A₁	684	680	20.52
10	A₁	464	461	0.08
11	A₁	292	290	0.93
12	A₂	852	847	0.00
13	A₂	571	568	0.00
14	A₂	246	245	0.00
15	B₁	927	922	1.10
16	B₁	750	746	46.44
17	B₁	683	679	9.40
18	B₁	537	534	0.06
19	B₁	301	299	0.11
20	B₁	148	147	0.10
21	B₂	3151	3133	1.14
22	B₂	1619	1610	71.86
23	B₂	1471	1462	79.66
24	B₂	1377	1369	0.54
25	B₂	1223	1216	37.38
26	B₂	1123	1117	1.84
27	B₂	1012	1006	119.43
28	B₂	559	556	2.01
29	B₂	489	486	1.65
30	B₂	258	257	0.03

Atom	y (Å)	z (Å)
C1	0.000	0.732
C2	1.212	0.017
C3	-1.212	0.017
C4	1.221	-1.383
C5	-1.221	-1.383
C6	0.000	-2.078
F7	0.000	2.073
F8	2.363	0.711
F9	-2.363	0.711
H10	2.187	-1.906
H11	-2.187	-1.906
H12	0.000	-3.176

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4066	1.4066	2.4419	2.4419	2.8095	1.3413	2.3629	2.3629	3.4257	3.4257	3.9080
C2	1.4066		2.4235	1.4005	2.8069	2.4203	2.3862	1.3441	3.6413	2.1558	3.9045	3.4158
C3	1.4066	2.4235		2.8069	1.4005	2.4203	2.3862	3.6413	1.3441	3.9045	2.1558	3.4158
C4	2.4419	1.4005	2.8069		2.4417	1.4047	3.6654	2.3856	4.1509	1.0978	3.4472	2.1693
C5	2.4419	2.8069	1.4005	2.4417		1.4047	3.6654	4.1509	2.3856	3.4472	1.0978	2.1693
C6	2.8095	2.4203	2.4203	1.4047	1.4047		4.1507	3.6555	3.6555	2.1933	2.1933	1.0986
F7	1.3413	2.3862	2.3862	3.6654	3.6654	4.1507		2.7270	2.7270	4.5397	4.5397	5.2493
F8	2.3629	1.3441	3.6413	2.3856	4.1509	3.6555	2.7270		4.7256	2.6228	5.2483	4.5495
F9	2.3629	3.6413	1.3441	4.1509	2.3856	3.6555	2.7270	4.7256		5.2483	2.6228	4.5495
H10	3.4257	2.1558	3.9045	1.0978	3.4472	2.1933	4.5397	2.6228	5.2483		4.3730	2.5290
H11	3.4257	3.9045	2.1558	3.4472	1.0978	2.1933	4.5397	5.2483	2.6228	4.3730		2.5290
H12	3.9080	3.4158	3.4158	2.1693	2.1693	1.0986	5.2493	4.5495	4.5495	2.5290	2.5290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.894	C1	C2	F8	118.389
C1	C3	C5	120.894	C1	C3	F9	118.389
C2	C1	C3	118.960	C2	C1	F7	120.520
C2	C4	C6	119.264	C2	C4	H10	118.781
C3	C1	F7	120.520	C3	C5	C6	119.264
C3	C5	H11	118.781	C4	C2	F8	120.717
C4	C6	C5	120.723	C4	C6	H12	119.638
C5	C3	F9	120.717	C5	C6	H12	119.638
C6	C4	H10	121.954	C6	C5	H11	121.954

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.095
2	C	0.105
3	C	0.105
4	C	0.000
5	C	0.000
6	C	0.041
7	F	-0.111
8	F	-0.121
9	F	-0.121
10	H	0.005
11	H	0.005
12	H	-0.003

<r²>	292.630
(<r²>)^1/2	17.106

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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