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	hartrees
Energy at 0K	-528.805771
Energy at 298.15K	-528.809610
HF Energy	-527.369805
Nuclear repulsion energy	432.142908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	3095	0.70
2	A₁	3219	3072	3.45
3	A₁	1694	1616	0.00
4	A₁	1583	1510	202.13
5	A₁	1350	1288	58.78
6	A₁	1273	1214	26.55
7	A₁	1085	1036	9.75
8	A₁	834	796	12.44
9	A₁	704	672	22.84
10	A₁	485	463	0.08
11	A₁	307	293	1.86
12	A₂	874	834	0.00
13	A₂	582	556	0.00
14	A₂	253	242	0.00
15	B₁	913	871	0.23
16	B₁	771	736	75.91
17	B₁	590	563	0.07
18	B₁	478	456	0.28
19	B₁	312	298	0.00
20	B₁	151	144	0.17
21	B₂	3238	3089	1.29
22	B₂	1690	1613	77.27
23	B₂	1535	1465	79.46
24	B₂	1286	1227	28.94
25	B₂	1278	1220	11.64
26	B₂	1176	1122	3.13
27	B₂	1048	1000	121.33
28	B₂	581	554	3.34
29	B₂	505	482	0.96
30	B₂	280	268	0.10

Atom	y (Å)	z (Å)
C1	0.000	0.727
C2	1.204	0.018
C3	-1.204	0.018
C4	1.217	-1.375
C5	-1.217	-1.375
C6	0.000	-2.068
F7	0.000	2.059
F8	2.347	0.707
F9	-2.347	0.707
H10	2.171	-1.891
H11	-2.171	-1.891
H12	0.000	-3.154

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3966	1.3966	2.4286	2.4286	2.7947	1.3325	2.3475	2.3475	3.4008	3.4008	3.8806
C2	1.3966		2.4071	1.3935	2.7926	2.4084	2.3695	1.3355	3.6173	2.1401	3.8773	3.3927
C3	1.3966	2.4071		2.7926	1.3935	2.4084	2.3695	3.6173	1.3355	3.8773	2.1401	3.3927
C4	2.4286	1.3935	2.7926		2.4330	1.3999	3.6435	2.3699	4.1279	1.0851	3.4269	2.1548
C5	2.4286	2.7926	1.3935	2.4330		1.3999	3.6435	4.1279	2.3699	3.4269	1.0851	2.1548
C6	2.7947	2.4084	2.4084	1.3999	1.3999		4.1271	3.6350	3.6350	2.1786	2.1786	1.0859
F7	1.3325	2.3695	2.3695	3.6435	3.6435	4.1271		2.7088	2.7088	4.5073	4.5073	5.2130
F8	2.3475	1.3355	3.6173	2.3699	4.1279	3.6350	2.7088		4.6949	2.6041	5.2124	4.5189
F9	2.3475	3.6173	1.3355	4.1279	2.3699	3.6350	2.7088	4.6949		5.2124	2.6041	4.5189
H10	3.4008	2.1401	3.8773	1.0851	3.4269	2.1786	4.5073	2.6041	5.2124		4.3427	2.5121
H11	3.4008	3.8773	2.1401	3.4269	1.0851	2.1786	4.5073	5.2124	2.6041	4.3427		2.5121
H12	3.8806	3.3927	3.3927	2.1548	2.1548	1.0859	5.2130	4.5189	4.5189	2.5121	2.5121

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.018	C1	C2	F8	118.441
C1	C3	C5	121.018	C1	C3	F9	118.441
C2	C1	C3	119.029	C2	C1	F7	120.486
C2	C4	C6	119.125	C2	C4	H10	118.891
C3	C1	F7	120.486	C3	C5	C6	119.125
C3	C5	H11	118.891	C4	C2	F8	120.541
C4	C6	C5	120.684	C4	C6	H12	119.658
C5	C3	F9	120.541	C5	C6	H12	119.658
C6	C4	H10	121.983	C6	C5	H11	121.983

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

using model chemistry: QCISD/6-311G**

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/6-311G**

States and conformations

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