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	hartrees
Energy at 0K	-529.275365
Energy at 298.15K	-529.267625
HF Energy	-527.228676
Nuclear repulsion energy	436.910222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3399	3399	1.85
2	A₁	3373	3373	4.79
3	A₁	1825	1825	0.22
4	A₁	1705	1705	243.30
5	A₁	1450	1450	69.44
6	A₁	1371	1371	42.90
7	A₁	1161	1161	10.04
8	A₁	897	897	16.07
9	A₁	755	755	30.99
10	A₁	521	521	0.11
11	A₁	329	329	2.39
12	A₂	999	999	0.00
13	A₂	657	657	0.00
14	A₂	283	283	0.00
15	B₁	1081	1081	1.87
16	B₁	877	877	73.02
17	B₁	790	790	8.36
18	B₁	599	599	0.17
19	B₁	349	349	0.69
20	B₁	172	172	0.36
21	B₂	3392	3392	2.98
22	B₂	1824	1824	96.87
23	B₂	1652	1652	98.29
24	B₂	1383	1383	46.96
25	B₂	1309	1309	3.69
26	B₂	1212	1212	4.08
27	B₂	1126	1126	150.68
28	B₂	629	629	4.28
29	B₂	544	544	1.52
30	B₂	296	296	0.17

Atom	y (Å)	z (Å)
C1	0.000	0.719
C2	1.189	0.019
C3	-1.189	0.019
C4	1.205	-1.360
C5	-1.205	-1.360
C6	0.000	-2.046
F7	0.000	2.037
F8	2.319	0.699
F9	-2.319	0.699
H10	2.152	-1.871
H11	-2.152	-1.871
H12	0.000	-3.122

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3795	1.3795	2.4029	2.4029	2.7648	1.3174	2.3194	2.3194	3.3673	3.3673	3.8415
C2	1.3795		2.3774	1.3791	2.7625	2.3826	2.3415	1.3193	3.5733	2.1214	3.8382	3.3589
C3	1.3795	2.3774		2.7625	1.3791	2.3826	2.3415	3.5733	1.3193	3.8382	2.1214	3.3589
C4	2.4029	1.3791	2.7625		2.4101	1.3865	3.6038	2.3411	4.0817	1.0760	3.3955	2.1351
C5	2.4029	2.7625	1.3791	2.4101		1.3865	3.6038	4.0817	2.3411	3.3955	1.0760	2.1351
C6	2.7648	2.3826	2.3826	1.3865	1.3865		4.0822	3.5934	3.5934	2.1589	2.1589	1.0767
F7	1.3174	2.3415	2.3415	3.6038	3.6038	4.0822		2.6774	2.6774	4.4608	4.4608	5.1589
F8	2.3194	1.3193	3.5733	2.3411	4.0817	3.5934	2.6774		4.6387	2.5754	5.1571	4.4702
F9	2.3194	3.5733	1.3193	4.0817	2.3411	3.5934	2.6774	4.6387		5.1571	2.5754	4.4702
H10	3.3673	2.1214	3.8382	1.0760	3.3955	2.1589	4.4608	2.5754	5.1571		4.3037	2.4893
H11	3.3673	3.8382	2.1214	3.3955	1.0760	2.1589	4.4608	5.1571	2.5754	4.3037		2.4893
H12	3.8415	3.3589	3.3589	2.1351	2.1351	1.0767	5.1589	4.4702	4.4702	2.4893	2.4893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.170	C1	C2	F8	118.490
C1	C3	C5	121.170	C1	C3	F9	118.490
C2	C1	C3	119.017	C2	C1	F7	120.491
C2	C4	C6	118.968	C2	C4	H10	119.040
C3	C1	F7	120.491	C3	C5	C6	118.968
C3	C5	H11	119.040	C4	C2	F8	120.340
C4	C6	C5	120.707	C4	C6	H12	119.647
C5	C3	F9	120.340	C5	C6	H12	119.647
C6	C4	H10	121.992	C6	C5	H11	121.992

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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