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	hartrees
Energy at 0K	-529.471633
Energy at 298.15K	-529.475448
HF Energy	-529.044552
Nuclear repulsion energy	432.118118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3094	0.63
2	A₁	3241	3074	4.17
3	A₁	1684	1597	0.13
4	A₁	1579	1497	190.17
5	A₁	1354	1284	59.72
6	A₁	1279	1213	25.63
7	A₁	1094	1038	10.05
8	A₁	844	800	11.36
9	A₁	706	669	20.92
10	A₁	485	460	0.06
11	A₁	301	286	1.51
12	A₂	873	828	0.00
13	A₂	570	541	0.00
14	A₂	257	243	0.00
15	B₁	935	886	0.45
16	B₁	770	730	67.60
17	B₁	600	569	0.03
18	B₁	538	510	0.26
19	B₁	305	290	0.08
20	B₁	155	147	0.18
21	B₂	3258	3090	1.42
22	B₂	1682	1595	72.65
23	B₂	1539	1460	77.80
24	B₂	1381	1310	0.12
25	B₂	1292	1226	40.95
26	B₂	1197	1135	1.94
27	B₂	1053	998	115.01
28	B₂	581	551	2.95
29	B₂	506	480	1.08
30	B₂	267	254	0.08

Atom	y (Å)	z (Å)
C1	0.000	0.723
C2	1.202	0.015
C3	-1.202	0.015
C4	1.214	-1.375
C5	-1.214	-1.375
C6	0.000	-2.066
F7	0.000	2.060
F8	2.348	0.709
F9	-2.348	0.709
H10	2.167	-1.891
H11	-2.167	-1.891
H12	0.000	-3.150

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3945	1.3945	2.4245	2.4245	2.7889	1.3371	2.3478	2.3478	3.3957	3.3957	3.8733
C2	1.3945		2.4030	1.3909	2.7873	2.4031	2.3718	1.3398	3.6164	2.1371	3.8707	3.3858
C3	1.3945	2.4030		2.7873	1.3909	2.4031	2.3718	3.6164	1.3398	3.8707	2.1371	3.3858
C4	2.4245	1.3909	2.7873		2.4279	1.3965	3.6440	2.3730	4.1269	1.0836	3.4201	2.1501
C5	2.4245	2.7873	1.3909	2.4279		1.3965	3.6440	4.1269	2.3730	3.4201	1.0836	2.1501
C6	2.7889	2.4031	2.4031	1.3965	1.3965		4.1261	3.6348	3.6348	2.1741	2.1741	1.0844
F7	1.3371	2.3718	2.3718	3.6440	3.6440	4.1261		2.7089	2.7089	4.5067	4.5067	5.2104
F8	2.3478	1.3398	3.6164	2.3730	4.1269	3.6348	2.7089		4.6955	2.6065	5.2101	4.5172
F9	2.3478	3.6164	1.3398	4.1269	2.3730	3.6348	2.7089	4.6955		5.2101	2.6065	4.5172
H10	3.3957	2.1371	3.8707	1.0836	3.4201	2.1741	4.5067	2.6065	5.2101		4.3341	2.5062
H11	3.3957	3.8707	2.1371	3.4201	1.0836	2.1741	4.5067	5.2101	2.6065	4.3341		2.5062
H12	3.8733	3.3858	3.3858	2.1501	2.1501	1.0844	5.2104	4.5172	4.5172	2.5062	2.5062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.016	C1	C2	F8	118.316
C1	C3	C5	121.016	C1	C3	F9	118.316
C2	C1	C3	118.995	C2	C1	F7	120.503
C2	C4	C6	119.109	C2	C4	H10	118.927
C3	C1	F7	120.503	C3	C5	C6	119.109
C3	C5	H11	118.927	C4	C2	F8	120.669
C4	C6	C5	120.756	C4	C6	H12	119.622
C5	C3	F9	120.669	C5	C6	H12	119.622
C6	C4	H10	121.964	C6	C5	H11	121.964

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

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-31G*

States and conformations

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