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	hartrees
Energy at 0K	-528.560223
Energy at 298.15K	-528.563914
HF Energy	-527.243807
Nuclear repulsion energy	431.966667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3307	3090	0.24
2	A₁	3285	3069	3.16
3	A₁	1699	1588	0.02
4	A₁	1589	1484	187.69
5	A₁	1358	1269	54.87
6	A₁	1280	1196	21.59
7	A₁	1098	1026	9.97
8	A₁	845	790	11.36
9	A₁	706	660	20.76
10	A₁	485	453	0.07
11	A₁	300	280	1.70
12	A₂	858	802	0.00
13	A₂	561	524	0.00
14	A₂	254	237	0.00
15	B₁	905	845	0.17
16	B₁	765	715	69.18
17	B₁	540	505	0.02
18	B₁	428	400	1.27
19	B₁	305	285	0.05
20	B₁	151	141	0.14
21	B₂	3302	3085	0.36
22	B₂	1696	1585	67.56
23	B₂	1547	1446	75.79
24	B₂	1472	1376	0.31
25	B₂	1296	1211	38.20
26	B₂	1200	1121	1.62
27	B₂	1054	985	112.54
28	B₂	580	542	2.83
29	B₂	505	472	0.88
30	B₂	267	250	0.09

Atom	y (Å)	z (Å)
C1	0.000	0.721
C2	1.201	0.014
C3	-1.201	0.014
C4	1.213	-1.376
C5	-1.213	-1.376
C6	0.000	-2.066
F7	0.000	2.061
F8	2.350	0.710
F9	-2.350	0.710
H10	2.163	-1.889
H11	-2.163	-1.889
H12	0.000	-3.146

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3940	1.3940	2.4228	2.4228	2.7870	1.3396	2.3498	2.3498	3.3902	3.3902	3.8676
C2	1.3940		2.4025	1.3900	2.7856	2.4016	2.3734	1.3431	3.6186	2.1324	3.8652	3.3808
C3	1.3940	2.4025		2.7856	1.3900	2.4016	2.3734	3.6186	1.3431	3.8652	2.1324	3.3808
C4	2.4228	1.3900	2.7856		2.4257	1.3953	3.6447	2.3759	4.1285	1.0799	3.4146	2.1459
C5	2.4228	2.7856	1.3900	2.4257		1.3953	3.6447	4.1285	2.3759	3.4146	1.0799	2.1459
C6	2.7870	2.4016	2.4016	1.3953	1.3953		4.1266	3.6369	3.6369	2.1701	2.1701	1.0806
F7	1.3396	2.3734	2.3734	3.6447	3.6447	4.1266		2.7103	2.7103	4.5036	4.5036	5.2072
F8	2.3498	1.3431	3.6186	2.3759	4.1285	3.6369	2.7103		4.6995	2.6063	5.2078	4.5160
F9	2.3498	3.6186	1.3431	4.1285	2.3759	3.6369	2.7103	4.6995		5.2078	2.6063	4.5160
H10	3.3902	2.1324	3.8652	1.0799	3.4146	2.1701	4.5036	2.6063	5.2078		4.3258	2.5016
H11	3.3902	3.8652	2.1324	3.4146	1.0799	2.1701	4.5036	5.2078	2.6063	4.3258		2.5016
H12	3.8676	3.3808	3.3808	2.1459	2.1459	1.0806	5.2072	4.5160	4.5160	2.5016	2.5016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.973	C1	C2	F8	118.279
C1	C3	C5	120.973	C1	C3	F9	118.279
C2	C1	C3	119.014	C2	C1	F7	120.493
C2	C4	C6	119.145	C2	C4	H10	118.863
C3	C1	F7	120.493	C3	C5	C6	119.145
C3	C5	H11	118.863	C4	C2	F8	120.748
C4	C6	C5	120.751	C4	C6	H12	119.625
C5	C3	F9	120.748	C5	C6	H12	119.625
C6	C4	H10	121.992	C6	C5	H11	121.992

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C6H3F3 (Benzene trifluoride 123)

using model chemistry: MP2=FULL/6-31G**

States and conformations

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