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	hartrees
Energy at 0K	-529.980382
Energy at 298.15K	-529.984241
HF Energy	-529.980382
Nuclear repulsion energy	432.967845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3218	3105	1.44
2	A₁	3194	3082	4.34
3	A₁	1645	1587	0.06
4	A₁	1550	1495	202.39
5	A₁	1335	1289	62.63
6	A₁	1257	1213	22.40
7	A₁	1077	1039	9.24
8	A₁	830	801	10.44
9	A₁	700	676	17.98
10	A₁	476	459	0.06
11	A₁	294	284	1.27
12	A₂	883	852	0.00
13	A₂	583	562	0.00
14	A₂	254	245	0.00
15	B₁	947	914	0.80
16	B₁	776	749	55.88
17	B₁	673	649	1.14
18	B₁	548	529	0.14
19	B₁	309	298	0.00
20	B₁	154	149	0.13
21	B₂	3211	3098	3.27
22	B₂	1644	1587	71.26
23	B₂	1509	1456	80.04
24	B₂	1352	1305	0.15
25	B₂	1269	1225	46.08
26	B₂	1171	1130	1.13
27	B₂	1039	1003	108.30
28	B₂	571	551	2.32
29	B₂	497	480	1.14
30	B₂	258	249	0.06

Atom	y (Å)	z (Å)
C1	0.000	0.725
C2	1.202	0.017
C3	-1.202	0.017
C4	1.213	-1.373
C5	-1.213	-1.373
C6	0.000	-2.062
F7	0.000	2.055
F8	2.342	0.707
F9	-2.342	0.707
H10	2.166	-1.889
H11	-2.166	-1.889
H12	0.000	-3.147

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3948	1.3948	2.4239	2.4239	2.7873	1.3302	2.3421	2.3421	3.3952	3.3952	3.8717
C2	1.3948		2.4033	1.3903	2.7864	2.4014	2.3662	1.3330	3.6103	2.1364	3.8698	3.3841
C3	1.3948	2.4033		2.7864	1.3903	2.4014	2.3662	3.6103	1.3330	3.8698	2.1364	3.3841
C4	2.4239	1.3903	2.7864		2.4263	1.3951	3.6369	2.3670	4.1192	1.0836	3.4183	2.1485
C5	2.4239	2.7864	1.3903	2.4263		1.3951	3.6369	4.1192	2.3670	3.4183	1.0836	2.1485
C6	2.7873	2.4014	2.4014	1.3951	1.3951		4.1175	3.6269	3.6269	2.1729	2.1729	1.0844
F7	1.3302	2.3662	2.3662	3.6369	3.6369	4.1175		2.7024	2.7024	4.5003	4.5003	5.2019
F8	2.3421	1.3330	3.6103	2.3670	4.1192	3.6269	2.7024		4.6841	2.6025	5.2023	4.5096
F9	2.3421	3.6103	1.3330	4.1192	2.3670	3.6269	2.7024	4.6841		5.2023	2.6025	4.5096
H10	3.3952	2.1364	3.8698	1.0836	3.4183	2.1729	4.5003	2.6025	5.2023		4.3320	2.5044
H11	3.3952	3.8698	2.1364	3.4183	1.0836	2.1729	4.5003	5.2023	2.6025	4.3320		2.5044
H12	3.8717	3.3841	3.3841	2.1485	2.1485	1.0844	5.2019	4.5096	4.5096	2.5044	2.5044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.986	C1	C2	F8	118.305
C1	C3	C5	120.986	C1	C3	F9	118.305
C2	C1	C3	118.975	C2	C1	F7	120.512
C2	C4	C6	119.116	C2	C4	H10	118.915
C3	C1	F7	120.512	C3	C5	C6	119.116
C3	C5	H11	118.915	C4	C2	F8	120.709
C4	C6	C5	120.821	C4	C6	H12	119.590
C5	C3	F9	120.709	C5	C6	H12	119.590
C6	C4	H10	121.969	C6	C5	H11	121.969

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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