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	hartrees
Energy at 0K	-529.117683
Energy at 298.15K	-529.121721
HF Energy	-527.434269
Nuclear repulsion energy	433.993686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	3107	0.26
2	A₁	3227	3083	2.89
3	A₁	1701	1625	0.03
4	A₁	1591	1520	210.75
5	A₁	1359	1299	57.48
6	A₁	1287	1230	29.80
7	A₁	1091	1043	8.77
8	A₁	847	809	11.20
9	A₁	710	679	21.19
10	A₁	488	467	0.09
11	A₁	308	295	1.58
12	A₂	905	864	0.00
13	A₂	593	566	0.00
14	A₂	259	247	0.00
15	B₁	974	931	0.75
16	B₁	792	757	68.91
17	B₁	694	664	3.57
18	B₁	554	530	0.09
19	B₁	314	300	0.01
20	B₁	156	150	0.20
21	B₂	3245	3101	0.66
22	B₂	1697	1622	81.45
23	B₂	1544	1475	84.17
24	B₂	1296	1238	30.00
25	B₂	1286	1229	11.15
26	B₂	1180	1127	3.27
27	B₂	1057	1010	116.48
28	B₂	586	560	3.09
29	B₂	510	488	1.29
30	B₂	280	268	0.07

Atom	y (Å)	z (Å)
C1	0.000	0.723
C2	1.197	0.017
C3	-1.197	0.017
C4	1.210	-1.369
C5	-1.210	-1.369
C6	0.000	-2.056
F7	0.000	2.051
F8	2.338	0.703
F9	-2.338	0.703
H10	2.159	-1.883
H11	-2.159	-1.883
H12	0.000	-3.136

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3898	1.3898	2.4164	2.4164	2.7793	1.3283	2.3385	2.3385	3.3841	3.3841	3.8591
C2	1.3898		2.3945	1.3858	2.7779	2.3944	2.3602	1.3315	3.6016	2.1297	3.8569	3.3731
C3	1.3898	2.3945		2.7779	1.3858	2.3944	2.3602	3.6016	1.3315	3.8569	2.1297	3.3731
C4	2.4164	1.3858	2.7779		2.4205	1.3920	3.6276	2.3591	4.1092	1.0793	3.4084	2.1423
C5	2.4164	2.7779	1.3858	2.4205		1.3920	3.6276	4.1092	2.3591	3.4084	1.0793	2.1423
C6	2.7793	2.3944	2.3944	1.3920	1.3920		4.1076	3.6172	3.6172	2.1660	2.1660	1.0799
F7	1.3283	2.3602	2.3602	3.6276	3.6276	4.1076		2.6991	2.6991	4.4877	4.4877	5.1875
F8	2.3385	1.3315	3.6016	2.3591	4.1092	3.6172	2.6991		4.6768	2.5924	5.1881	4.4956
F9	2.3385	3.6016	1.3315	4.1092	2.3591	3.6172	2.6991	4.6768		5.1881	2.5924	4.4956
H10	3.3841	2.1297	3.8569	1.0793	3.4084	2.1660	4.4877	2.5924	5.1881		4.3182	2.4965
H11	3.3841	3.8569	2.1297	3.4084	1.0793	2.1660	4.4877	5.1881	2.5924	4.3182		2.4965
H12	3.8591	3.3731	3.3731	2.1423	2.1423	1.0799	5.1875	4.4956	4.4956	2.4965	2.4965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.053	C1	C2	F8	118.470
C1	C3	C5	121.053	C1	C3	F9	118.470
C2	C1	C3	118.968	C2	C1	F7	120.516
C2	C4	C6	119.073	C2	C4	H10	119.000
C3	C1	F7	120.516	C3	C5	C6	119.073
C3	C5	H11	119.000	C4	C2	F8	120.478
C4	C6	C5	120.779	C4	C6	H12	119.610
C5	C3	F9	120.478	C5	C6	H12	119.610
C6	C4	H10	121.927	C6	C5	H11	121.927

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

using model chemistry: QCISD/cc-pVTZ

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/cc-pVTZ

States and conformations

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