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	hartrees
Energy at 0K	-528.537669
Energy at 298.15K	-528.541430
HF Energy	-527.244014
Nuclear repulsion energy	432.108906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3304	3098	0.87
2	A₁	3280	3076	4.00
3	A₁	1728	1620	0.02
4	A₁	1615	1514	181.87
5	A₁	1376	1290	49.57
6	A₁	1300	1219	25.95
7	A₁	1106	1037	8.65
8	A₁	852	799	11.77
9	A₁	714	669	22.61
10	A₁	489	459	0.05
11	A₁	304	285	2.01
12	A₂	873	819	0.00
13	A₂	561	526	0.00
14	A₂	256	240	0.00
15	B₁	924	866	0.13
16	B₁	774	726	68.69
17	B₁	534	501	0.01
18	B₁	458	430	1.25
19	B₁	306	287	0.25
20	B₁	153	144	0.21
21	B₂	3298	3093	1.40
22	B₂	1726	1619	66.57
23	B₂	1569	1471	73.41
24	B₂	1322	1240	1.85
25	B₂	1309	1228	35.54
26	B₂	1201	1126	2.41
27	B₂	1066	999	112.40
28	B₂	586	549	3.53
29	B₂	510	478	0.79
30	B₂	272	255	0.12

Atom	y (Å)	z (Å)
C1	0.000	0.722
C2	1.201	0.015
C3	-1.201	0.015
C4	1.214	-1.376
C5	-1.214	-1.376
C6	0.000	-2.066
F7	0.000	2.061
F8	2.349	0.709
F9	-2.349	0.709
H10	2.164	-1.889
H11	-2.164	-1.889
H12	0.000	-3.147

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3935	1.3935	2.4234	2.4234	2.7876	1.3390	2.3494	2.3494	3.3916	3.3916	3.8688
C2	1.3935		2.4017	1.3905	2.7863	2.4022	2.3724	1.3421	3.6175	2.1341	3.8664	3.3821
C3	1.3935	2.4017		2.7863	1.3905	2.4022	2.3724	3.6175	1.3421	3.8664	2.1341	3.3821
C4	2.4234	1.3905	2.7863		2.4274	1.3962	3.6445	2.3740	4.1282	1.0804	3.4166	2.1472
C5	2.4234	2.7863	1.3905	2.4274		1.3962	3.6445	4.1282	2.3740	3.4166	1.0804	2.1472
C6	2.7876	2.4022	2.4022	1.3962	1.3962		4.1266	3.6358	3.6358	2.1712	2.1712	1.0812
F7	1.3390	2.3724	2.3724	3.6445	3.6445	4.1266		2.7106	2.7106	4.5043	4.5043	5.2078
F8	2.3494	1.3421	3.6175	2.3740	4.1282	3.6358	2.7106		4.6988	2.6052	5.2081	4.5153
F9	2.3494	3.6175	1.3421	4.1282	2.3740	3.6358	2.7106	4.6988		5.2081	2.6052	4.5153
H10	3.3916	2.1341	3.8664	1.0804	3.4166	2.1712	4.5043	2.6052	5.2081		4.3280	2.5028
H11	3.3916	3.8664	2.1341	3.4166	1.0804	2.1712	4.5043	5.2081	2.6052	4.3280		2.5028
H12	3.8688	3.3821	3.3821	2.1472	2.1472	1.0812	5.2078	4.5153	4.5153	2.5028	2.5028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.022	C1	C2	F8	118.359
C1	C3	C5	121.022	C1	C3	F9	118.359
C2	C1	C3	119.017	C2	C1	F7	120.491
C2	C4	C6	119.092	C2	C4	H10	118.936
C3	C1	F7	120.491	C3	C5	C6	119.092
C3	C5	H11	118.936	C4	C2	F8	120.619
C4	C6	C5	120.755	C4	C6	H12	119.623
C5	C3	F9	120.619	C5	C6	H12	119.623
C6	C4	H10	121.972	C6	C5	H11	121.972

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

using model chemistry: CCD/6-31G**

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: CCD/6-31G**

States and conformations

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