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	hartrees
Energy at 0K	-525.271396
Energy at 298.15K	-525.275385
HF Energy	-524.365537
Nuclear repulsion energy	426.811639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3210	3085	0.23
2	A₁	3180	3056	2.75
3	A₁	1634	1570	7.42
4	A₁	1556	1495	89.88
5	A₁	1355	1302	19.84
6	A₁	1276	1226	14.95
7	A₁	1085	1042	7.95
8	A₁	859	825	6.68
9	A₁	688	661	16.74
10	A₁	490	471	0.04
11	A₁	294	282	2.47
12	A₂	928	892	0.00
13	A₂	610	586	0.00
14	A₂	263	253	0.00
15	B₁	964	927	4.95
16	B₁	811	780	88.81
17	B₁	728	700	7.22
18	B₁	565	543	0.00
19	B₁	328	315	0.16
20	B₁	158	151	0.30
21	B₂	3203	3079	0.73
22	B₂	1637	1573	46.49
23	B₂	1522	1463	34.87
24	B₂	1296	1245	18.33
25	B₂	1248	1199	0.63
26	B₂	1196	1149	0.23
27	B₂	1033	993	66.60
28	B₂	577	555	3.26
29	B₂	502	483	0.04
30	B₂	265	255	0.20

Atom	y (Å)	z (Å)
C1	0.000	0.719
C2	1.211	0.012
C3	-1.211	0.012
C4	1.217	-1.386
C5	-1.217	-1.386
C6	0.000	-2.088
F7	0.000	2.087
F8	2.386	0.717
F9	-2.386	0.717
H10	2.171	-1.905
H11	-2.171	-1.905
H12	0.000	-3.176

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4022	1.4022	2.4317	2.4317	2.8065	1.3679	2.3856	2.3856	3.4057	3.4057	3.8946
C2	1.4022		2.4225	1.3988	2.8025	2.4244	2.4020	1.3698	3.6654	2.1444	3.8881	3.4106
C3	1.4022	2.4225		2.8025	1.3988	2.4244	2.4020	3.6654	1.3698	3.8881	2.1444	3.4106
C4	2.4317	1.3988	2.8025		2.4344	1.4048	3.6801	2.4065	4.1721	1.0859	3.4278	2.1642
C5	2.4317	2.8025	1.3988	2.4344		1.4048	3.6801	4.1721	2.4065	3.4278	1.0859	2.1642
C6	2.8065	2.4244	2.4244	1.4048	1.4048		4.1744	3.6825	3.6825	2.1787	2.1787	1.0881
F7	1.3679	2.4020	2.4020	3.6801	3.6801	4.1744		2.7506	2.7506	4.5441	4.5441	5.2625
F8	2.3856	1.3698	3.6654	2.4065	4.1721	3.6825	2.7506		4.7712	2.6315	5.2576	4.5661
F9	2.3856	3.6654	1.3698	4.1721	2.4065	3.6825	2.7506	4.7712		5.2576	2.6315	4.5661
H10	3.4057	2.1444	3.8881	1.0859	3.4278	2.1787	4.5441	2.6315	5.2576		4.3422	2.5156
H11	3.4057	3.8881	2.1444	3.4278	1.0859	2.1787	4.5441	5.2576	2.6315	4.3422		2.5156
H12	3.8946	3.4106	3.4106	2.1642	2.1642	1.0881	5.2625	4.5661	4.5661	2.5156	2.5156

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.490	C1	C2	F8	118.771
C1	C3	C5	120.490	C1	C3	F9	118.771
C2	C1	C3	119.503	C2	C1	F7	120.248
C2	C4	C6	119.711	C2	C4	H10	118.786
C3	C1	F7	120.248	C3	C5	C6	119.711
C3	C5	H11	118.786	C4	C2	F8	120.739
C4	C6	C5	120.095	C4	C6	H12	119.953
C5	C3	F9	120.739	C5	C6	H12	119.953
C6	C4	H10	121.504	C6	C5	H11	121.504

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

using model chemistry: QCISD/3-21G*

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: QCISD/3-21G*

States and conformations

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