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	hartrees
Energy at 0K	-529.371494
Energy at 298.15K	-529.375103
HF Energy	-529.371494
Nuclear repulsion energy	429.670709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3165	3113	0.71
2	A₁	3142	3090	4.50
3	A₁	1623	1596	0.25
4	A₁	1522	1497	190.29
5	A₁	1311	1289	57.89
6	A₁	1239	1219	25.52
7	A₁	1060	1042	10.00
8	A₁	813	800	10.37
9	A₁	687	676	17.39
10	A₁	467	460	0.06
11	A₁	291	286	1.02
12	A₂	833	819	0.00
13	A₂	550	541	0.00
14	A₂	246	242	0.00
15	B₁	906	891	0.65
16	B₁	732	720	62.04
17	B₁	611	601	0.13
18	B₁	524	516	0.22
19	B₁	292	288	0.02
20	B₁	149	146	0.10
21	B₂	3160	3108	2.36
22	B₂	1620	1593	71.44
23	B₂	1485	1460	78.13
24	B₂	1369	1346	0.44
25	B₂	1244	1224	40.77
26	B₂	1150	1131	1.24
27	B₂	1023	1006	106.54
28	B₂	561	551	2.15
29	B₂	490	481	1.23
30	B₂	256	252	0.04

Atom	y (Å)	z (Å)
C1	0.000	0.730
C2	1.211	0.016
C3	-1.211	0.016
C4	1.221	-1.383
C5	-1.221	-1.383
C6	0.000	-2.076
F7	0.000	2.071
F8	2.360	0.712
F9	-2.360	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	2.4403	2.4403	2.8064	1.3412	2.3605	2.3605	3.4200	3.4200	3.9000
C2	1.4052		2.4212	1.3996	2.8053	2.4178	2.3848	1.3439	3.6382	2.1519	3.8978	3.4087
C3	1.4052	2.4212		2.8053	1.3996	2.4178	2.3848	3.6382	1.3439	3.8978	2.1519	3.4087
C4	2.4403	1.3996	2.8053		2.4412	1.4037	3.6636	2.3852	4.1490	1.0928	3.4414	2.1640
C5	2.4403	2.8053	1.3996	2.4412		1.4037	3.6636	4.1490	2.3852	3.4414	1.0928	2.1640
C6	2.8064	2.4178	2.4178	1.4037	1.4037		4.1476	3.6534	3.6534	2.1879	2.1879	1.0936
F7	1.3412	2.3848	2.3848	3.6636	3.6636	4.1476		2.7238	2.7238	4.5344	4.5344	5.2412
F8	2.3605	1.3439	3.6382	2.3852	4.1490	3.6534	2.7238		4.7209	2.6224	5.2413	4.5434
F9	2.3605	3.6382	1.3439	4.1490	2.3852	3.6534	2.7238	4.7209		5.2413	2.6224	4.5434
H10	3.4200	2.1519	3.8978	1.0928	3.4414	2.1879	4.5344	2.6224	5.2413		4.3623	2.5218
H11	3.4200	3.8978	2.1519	3.4414	1.0928	2.1879	4.5344	5.2413	2.6224	4.3623		2.5218
H12	3.9000	3.4087	3.4087	2.1640	2.1640	1.0936	5.2412	4.5434	4.5434	2.5218	2.5218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.924	C1	C2	F8	118.314
C1	C3	C5	120.924	C1	C3	F9	118.314
C2	C1	C3	118.971	C2	C1	F7	120.515
C2	C4	C6	119.187	C2	C4	H10	118.888
C3	C1	F7	120.515	C3	C5	C6	119.187
C3	C5	H11	118.888	C4	C2	F8	120.762
C4	C6	C5	120.806	C4	C6	H12	119.597
C5	C3	F9	120.762	C5	C6	H12	119.597
C6	C4	H10	121.925	C6	C5	H11	121.925

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

using model chemistry: PBEPBEultrafine/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	0.217
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>	291.689
(<r²>)^1/2	17.079

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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