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	hartrees
Energy at 0K	-529.752100
Energy at 298.15K
HF Energy	-529.244906
Nuclear repulsion energy	433.153155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	3096	0.08
2	A₁	3224	3076	3.00
3	A₁	1660	1584	0.11
4	A₁	1553	1482	199.33
5	A₁	1333	1272	91.61
6	A₁	1254	1197	23.60
7	A₁	1088	1038	12.03
8	A₁	841	803	12.54
9	A₁	701	669	24.63
10	A₁	488	465	0.16
11	A₁	308	294	1.58
12	A₂	814	777	0.00
13	A₂	554	529	0.00
14	A₂	239	228	0.00
15	B₁	819	782	0.01
16	B₁	742	708	75.53
17	B₁	545	520	0.12
18	B₁	298	285	0.00
19	B₁	151	144	0.28
20	B₁	636i	607i	0.70
21	B₂	3238	3090	0.29
22	B₂	1656	1580	78.57
23	B₂	1521	1451	85.65
24	B₂	1351	1290	0.31
25	B₂	1279	1220	43.24
26	B₂	1190	1135	2.96
27	B₂	1038	990	143.88
28	B₂	585	559	3.01
29	B₂	510	487	1.83
30	B₂	282	269	0.06

Atom	y (Å)	z (Å)
C1	0.000	0.722
C2	1.198	0.016
C3	-1.198	0.016
C4	1.210	-1.370
C5	-1.210	-1.370
C6	0.000	-2.058
F7	0.000	2.056
F8	2.344	0.704
F9	-2.344	0.704
H10	2.159	-1.885
H11	-2.159	-1.885
H12	0.000	-3.138

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3908	1.3908	2.4170	2.4170	2.7797	1.3334	2.3441	2.3441	3.3856	3.3856	3.8603
C2	1.3908		2.3958	1.3858	2.7782	2.3943	2.3657	1.3370	3.6083	2.1303	3.8582	3.3735
C3	1.3908	2.3958		2.7782	1.3858	2.3943	2.3657	3.6083	1.3370	3.8582	2.1303	3.3735
C4	2.4170	1.3858	2.7782		2.4199	1.3916	3.6331	2.3641	4.1150	1.0803	3.4085	2.1423
C5	2.4170	2.7782	1.3858	2.4199		1.3916	3.6331	4.1150	2.3641	3.4085	1.0803	2.1423
C6	2.7797	2.3943	2.3943	1.3916	1.3916		4.1131	3.6223	3.6223	2.1663	2.1663	1.0805
F7	1.3334	2.3657	2.3657	3.6331	3.6331	4.1131		2.7057	2.7057	4.4938	4.4938	5.1936
F8	2.3441	1.3370	3.6083	2.3641	4.1150	3.6223	2.7057		4.6881	2.5961	5.1949	4.5008
F9	2.3441	3.6083	1.3370	4.1150	2.3641	3.6223	2.7057	4.6881		5.1949	2.5961	4.5008
H10	3.3856	2.1303	3.8582	1.0803	3.4085	2.1663	4.4938	2.5961	5.1949		4.3188	2.4965
H11	3.3856	3.8582	2.1303	3.4085	1.0803	2.1663	4.4938	5.1949	2.5961	4.3188		2.4965
H12	3.8603	3.3735	3.3735	2.1423	2.1423	1.0805	5.1936	4.5008	4.5008	2.4965	2.4965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.032	C1	C2	F8	118.470
C1	C3	C5	121.032	C1	C3	F9	118.470
C2	C1	C3	118.932	C2	C1	F7	120.534
C2	C4	C6	119.103	C2	C4	H10	118.984
C3	C1	F7	120.534	C3	C5	C6	119.103
C3	C5	H11	118.984	C4	C2	F8	120.499
C4	C6	C5	120.798	C4	C6	H12	119.601
C5	C3	F9	120.499	C5	C6	H12	119.601
C6	C4	H10	121.913	C6	C5	H11	121.913

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

using model chemistry: B2PLYP=FULL/TZVP

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/TZVP

States and conformations

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