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	hartrees
Energy at 0K	-528.536506
Energy at 298.15K	-528.540189
HF Energy	-527.238085
Nuclear repulsion energy	431.829889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3083	0.08
2	A₁	3252	3064	3.02
3	A₁	1698	1600	0.01
4	A₁	1588	1496	190.55
5	A₁	1358	1280	53.28
6	A₁	1281	1207	19.89
7	A₁	1101	1037	11.13
8	A₁	847	798	11.74
9	A₁	706	666	21.24
10	A₁	486	458	0.08
11	A₁	300	283	1.72
12	A₂	850	801	0.00
13	A₂	562	530	0.00
14	A₂	254	240	0.00
15	B₁	887	835	0.10
16	B₁	762	718	76.67
17	B₁	543	511	0.03
18	B₁	450	424	1.12
19	B₁	305	288	0.02
20	B₁	152	143	0.15
21	B₂	3268	3079	0.17
22	B₂	1695	1597	66.77
23	B₂	1545	1456	79.39
24	B₂	1471	1386	0.27
25	B₂	1297	1222	34.77
26	B₂	1207	1138	1.77
27	B₂	1054	993	114.41
28	B₂	581	548	2.76
29	B₂	506	476	0.96
30	B₂	268	252	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	0.711
F9	-2.350	0.711
H10	2.168	-1.893
H11	-2.168	-1.893
H12	0.000	-3.152

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3940	1.3940	2.4232	2.4232	2.7874	1.3398	2.3496	2.3496	3.3963	3.3963	3.8735
C2	1.3940		2.4023	1.3902	2.7862	2.4019	2.3736	1.3434	3.6185	2.1381	3.8714	3.3863
C3	1.3940	2.4023		2.7862	1.3902	2.4019	2.3736	3.6185	1.3434	3.8714	2.1381	3.3863
C4	2.4232	1.3902	2.7862		2.4268	1.3958	3.6452	2.3763	4.1293	1.0855	3.4206	2.1509
C5	2.4232	2.7862	1.3902	2.4268		1.3958	3.6452	4.1293	2.3763	3.4206	1.0855	2.1509
C6	2.7874	2.4019	2.4019	1.3958	1.3958		4.1272	3.6376	3.6376	2.1748	2.1748	1.0861
F7	1.3398	2.3736	2.3736	3.6452	3.6452	4.1272		2.7099	2.7099	4.5095	4.5095	5.2133
F8	2.3496	1.3434	3.6185	2.3763	4.1293	3.6376	2.7099		4.6992	2.6103	5.2143	4.5215
F9	2.3496	3.6185	1.3434	4.1293	2.3763	3.6376	2.7099	4.6992		5.2143	2.6103	4.5215
H10	3.3963	2.1381	3.8714	1.0855	3.4206	2.1748	4.5095	2.6103	5.2143		4.3358	2.5070
H11	3.3963	3.8714	2.1381	3.4206	1.0855	2.1748	4.5095	5.2143	2.6103	4.3358		2.5070
H12	3.8735	3.3863	3.3863	2.1509	2.1509	1.0861	5.2133	4.5215	4.5215	2.5070	2.5070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.999	C1	C2	F8	118.253
C1	C3	C5	120.999	C1	C3	F9	118.253
C2	C1	C3	119.011	C2	C1	F7	120.495
C2	C4	C6	119.114	C2	C4	H10	118.941
C3	C1	F7	120.495	C3	C5	C6	119.114
C3	C5	H11	118.941	C4	C2	F8	120.748
C4	C6	C5	120.762	C4	C6	H12	119.619
C5	C3	F9	120.748	C5	C6	H12	119.619
C6	C4	H10	121.945	C6	C5	H11	121.945

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)