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	hartrees
Energy at 0K	-528.758633
Energy at 298.15K	-528.762367
HF Energy	-527.364046
Nuclear repulsion energy	432.025277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3089	0.41
2	A₁	3230	3069	2.95
3	A₁	1673	1590	0.04
4	A₁	1567	1489	211.60
5	A₁	1341	1275	63.60
6	A₁	1263	1200	21.76
7	A₁	1085	1031	12.81
8	A₁	836	795	12.92
9	A₁	700	665	22.65
10	A₁	483	459	0.11
11	A₁	305	290	1.70
12	A₂	842	800	0.00
13	A₂	577	548	0.00
14	A₂	251	238	0.00
15	B₁	859	816	0.36
16	B₁	756	718	90.22
17	B₁	584	555	0.30
18	B₁	447	425	0.22
19	B₁	308	293	0.11
20	B₁	149	141	0.14
21	B₂	3244	3083	0.51
22	B₂	1670	1587	73.67
23	B₂	1523	1447	85.68
24	B₂	1456	1384	0.57
25	B₂	1280	1216	37.54
26	B₂	1189	1130	2.60
27	B₂	1042	990	128.35
28	B₂	578	549	2.57
29	B₂	503	478	1.19
30	B₂	279	265	0.08

Atom	y (Å)	z (Å)
C1	0.000	0.726
C2	1.204	0.017
C3	-1.204	0.017
C4	1.216	-1.376
C5	-1.216	-1.376
C6	0.000	-2.068
F7	0.000	2.059
F8	2.348	0.709
F9	-2.348	0.709
H10	2.171	-1.892
H11	-2.171	-1.892
H12	0.000	-3.154

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3970	1.3970	2.4280	2.4280	2.7941	1.3328	2.3480	2.3480	3.4007	3.4007	3.8800
C2	1.3970		2.4079	1.3930	2.7920	2.4080	2.3701	1.3366	3.6185	2.1400	3.8772	3.3921
C3	1.3970	2.4079		2.7920	1.3930	2.4080	2.3701	3.6185	1.3366	3.8772	2.1400	3.3921
C4	2.4280	1.3930	2.7920		2.4315	1.3991	3.6433	2.3718	4.1284	1.0855	3.4255	2.1542
C5	2.4280	2.7920	1.3930	2.4315		1.3991	3.6433	4.1284	2.3718	3.4255	1.0855	2.1542
C6	2.7941	2.4080	2.4080	1.3991	1.3991		4.1269	3.6363	3.6363	2.1778	2.1778	1.0859
F7	1.3328	2.3701	2.3701	3.6433	3.6433	4.1269		2.7085	2.7085	4.5077	4.5077	5.2128
F8	2.3480	1.3366	3.6185	2.3718	4.1284	3.6363	2.7085		4.6959	2.6064	5.2134	4.5202
F9	2.3480	3.6185	1.3366	4.1284	2.3718	3.6363	2.7085	4.6959		5.2134	2.6064	4.5202
H10	3.4007	2.1400	3.8772	1.0855	3.4255	2.1778	4.5077	2.6064	5.2134		4.3412	2.5109
H11	3.4007	3.8772	2.1400	3.4255	1.0855	2.1778	4.5077	5.2134	2.6064	4.3412		2.5109
H12	3.8800	3.3921	3.3921	2.1542	2.1542	1.0859	5.2128	4.5202	4.5202	2.5109	2.5109

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.969	C1	C2	F8	118.375
C1	C3	C5	120.969	C1	C3	F9	118.375
C2	C1	C3	119.033	C2	C1	F7	120.483
C2	C4	C6	119.179	C2	C4	H10	118.883
C3	C1	F7	120.483	C3	C5	C6	119.179
C3	C5	H11	118.883	C4	C2	F8	120.655
C4	C6	C5	120.671	C4	C6	H12	119.665
C5	C3	F9	120.655	C5	C6	H12	119.665
C6	C4	H10	121.938	C6	C5	H11	121.938

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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