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	hartrees
Energy at 0K	-528.784132
Energy at 298.15K	-528.787967
HF Energy	-527.364065
Nuclear repulsion energy	432.084527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3227	3089	1.33
2	A₁	3204	3067	3.81
3	A₁	1694	1622	0.07
4	A₁	1585	1517	203.13
5	A₁	1351	1294	58.42
6	A₁	1274	1220	25.07
7	A₁	1087	1041	10.89
8	A₁	837	801	12.85
9	A₁	704	674	23.46
10	A₁	486	465	0.09
11	A₁	307	294	1.89
12	A₂	864	827	0.00
13	A₂	584	559	0.00
14	A₂	254	243	0.00
15	B₁	887	849	0.27
16	B₁	770	737	87.63
17	B₁	605	579	0.28
18	B₁	498	477	0.20
19	B₁	312	299	0.02
20	B₁	152	146	0.18
21	B₂	3220	3083	2.01
22	B₂	1692	1620	75.89
23	B₂	1537	1471	84.01
24	B₂	1290	1235	22.15
25	B₂	1280	1226	14.30
26	B₂	1182	1131	3.17
27	B₂	1049	1004	124.80
28	B₂	581	557	3.19
29	B₂	506	484	1.06
30	B₂	281	269	0.10

Atom	y (Å)	z (Å)
C1	0.000	0.727
C2	1.203	0.018
C3	-1.203	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	0.708
F9	-2.347	0.708
H10	2.173	-1.893
H11	-2.173	-1.893
H12	0.000	-3.156

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3966	1.3966	2.4287	2.4287	2.7946	1.3327	2.3475	2.3475	3.4031	3.4031	3.8821
C2	1.3966		2.4070	1.3935	2.7927	2.4083	2.3696	1.3358	3.6173	2.1426	3.8793	3.3941
C3	1.3966	2.4070		2.7927	1.3935	2.4083	2.3696	3.6173	1.3358	3.8793	2.1426	3.3941
C4	2.4287	1.3935	2.7927		2.4334	1.4000	3.6438	2.3703	4.1283	1.0869	3.4286	2.1562
C5	2.4287	2.7927	1.3935	2.4334		1.4000	3.6438	4.1283	2.3703	3.4286	1.0869	2.1562
C6	2.7946	2.4083	2.4083	1.4000	1.4000		4.1273	3.6354	3.6354	2.1796	2.1796	1.0875
F7	1.3327	2.3696	2.3696	3.6438	3.6438	4.1273		2.7086	2.7086	4.5099	4.5099	5.2149
F8	2.3475	1.3358	3.6173	2.3703	4.1283	3.6354	2.7086		4.6948	2.6066	5.2148	4.5207
F9	2.3475	3.6173	1.3358	4.1283	2.3703	3.6354	2.7086	4.6948		5.2148	2.6066	4.5207
H10	3.4031	2.1426	3.8793	1.0869	3.4286	2.1796	4.5099	2.6066	5.2148		4.3452	2.5129
H11	3.4031	3.8793	2.1426	3.4286	1.0869	2.1796	4.5099	5.2148	2.6066	4.3452		2.5129
H12	3.8821	3.3941	3.3941	2.1562	2.1562	1.0875	5.2149	4.5207	4.5207	2.5129	2.5129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.030	C1	C2	F8	118.422
C1	C3	C5	121.030	C1	C3	F9	118.422
C2	C1	C3	119.027	C2	C1	F7	120.487
C2	C4	C6	119.108	C2	C4	H10	118.970
C3	C1	F7	120.487	C3	C5	C6	119.108
C3	C5	H11	118.970	C4	C2	F8	120.548
C4	C6	C5	120.698	C4	C6	H12	119.651
C5	C3	F9	120.548	C5	C6	H12	119.651
C6	C4	H10	121.922	C6	C5	H11	121.922

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)