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	hartrees
Energy at 0K	-107.529273
Energy at 298.15K
HF Energy	-106.249899
Nuclear repulsion energy	221.441952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3093	0.68
2	A₁	3225	3073	3.82
3	A₁	1652	1574	0.30
4	A₁	1547	1474	214.47
5	A₁	1322	1260	75.43
6	A₁	1241	1183	18.31
7	A₁	1073	1022	13.19
8	A₁	830	791	12.16
9	A₁	687	655	22.67
10	A₁	475	453	0.18
11	A₁	297	283	1.87
12	A₂	794	757	0.00
13	A₂	539	514	0.00
14	A₂	239	228	0.00
15	B₁	774	738	0.20
16	B₁	740	706	94.39
17	B₁	526	501	0.07
18	B₁	297	283	0.00
19	B₁	151	144	0.30
20	B₁	473i	450i	1.10
21	B₂	3241	3088	0.73
22	B₂	1648	1570	79.58
23	B₂	1504	1433	91.71
24	B₂	1431	1364	0.27
25	B₂	1264	1204	41.96
26	B₂	1180	1124	2.39
27	B₂	1024	976	133.46
28	B₂	571	544	2.73
29	B₂	495	472	1.22
30	B₂	271	258	0.09

Atom	y (Å)	z (Å)
C1	0.000	0.732
C2	1.212	0.016
C3	-1.212	0.016
C4	1.225	-1.386
C5	-1.225	-1.386
C6	0.000	-2.081
F7	0.000	2.077
F8	2.368	0.712
F9	-2.368	0.712
H10	2.180	-1.904
H11	-2.180	-1.904
H12	0.000	-3.168

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4076	1.4076	2.4468	2.4468	2.8130	1.3456	2.3684	2.3684	3.4207	3.4207	3.9000
C2	1.4076		2.4239	1.4024	2.8114	2.4221	2.3913	1.3499	3.6474	2.1504	3.8979	3.4070
C3	1.4076	2.4239		2.8114	1.4024	2.4221	2.3913	3.6474	1.3499	3.8979	2.1504	3.4070
C4	2.4468	1.4024	2.8114		2.4495	1.4081	3.6740	2.3900	4.1611	1.0867	3.4441	2.1621
C5	2.4468	2.8114	1.4024	2.4495		1.4081	3.6740	4.1611	2.3900	3.4441	1.0867	2.1621
C6	2.8130	2.4221	2.4221	1.4081	1.4081		4.1586	3.6623	3.6623	2.1874	2.1874	1.0870
F7	1.3456	2.3913	2.3913	3.6740	3.6740	4.1586		2.7337	2.7337	4.5394	4.5394	5.2456
F8	2.3684	1.3499	3.6474	2.3900	4.1611	3.6623	2.7337		4.7367	2.6231	5.2474	4.5461
F9	2.3684	3.6474	1.3499	4.1611	2.3900	3.6623	2.7337	4.7367		5.2474	2.6231	4.5461
H10	3.4207	2.1504	3.8979	1.0867	3.4441	2.1874	4.5394	2.6231	5.2474		4.3604	2.5202
H11	3.4207	3.8979	2.1504	3.4441	1.0867	2.1874	4.5394	5.2474	2.6231	4.3604		2.5202
H12	3.9000	3.4070	3.4070	2.1621	2.1621	1.0870	5.2456	4.5461	4.5461	2.5202	2.5202

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.092	C1	C2	F8	118.379
C1	C3	C5	121.092	C1	C3	F9	118.379
C2	C1	C3	118.863	C2	C1	F7	120.568
C2	C4	C6	119.042	C2	C4	H10	118.976
C3	C1	F7	120.568	C3	C5	C6	119.042
C3	C5	H11	118.976	C4	C2	F8	120.529
C4	C6	C5	120.869	C4	C6	H12	119.566
C5	C3	F9	120.529	C5	C6	H12	119.566
C6	C4	H10	121.982	C6	C5	H11	121.982

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

using model chemistry: MP2/CEP-121G*

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

using model chemistry: MP2/CEP-121G*

States and conformations

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