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	hartrees
Energy at 0K	-529.824648
Energy at 298.15K	-529.828666
HF Energy	-529.245469
Nuclear repulsion energy	434.001829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	3099	0.20
2	A₁	3218	3076	3.15
3	A₁	1666	1592	0.03
4	A₁	1560	1491	205.10
5	A₁	1338	1279	77.80
6	A₁	1264	1208	25.89
7	A₁	1087	1039	10.36
8	A₁	845	807	11.50
9	A₁	704	673	21.96
10	A₁	487	466	0.10
11	A₁	306	292	1.34
12	A₂	902	862	0.00
13	A₂	590	564	0.00
14	A₂	258	246	0.00
15	B₁	976	933	0.90
16	B₁	791	756	62.53
17	B₁	709	678	8.88
18	B₁	559	535	0.08
19	B₁	309	295	0.02
20	B₁	155	148	0.19
21	B₂	3236	3093	0.64
22	B₂	1662	1589	76.69
23	B₂	1523	1456	83.66
24	B₂	1366	1306	0.19
25	B₂	1280	1223	43.01
26	B₂	1186	1134	2.10
27	B₂	1043	997	128.69
28	B₂	583	558	3.05
29	B₂	509	486	1.69
30	B₂	278	265	0.05

Atom	y (Å)	z (Å)
C1	0.000	0.721
C2	1.196	0.016
C3	-1.196	0.016
C4	1.208	-1.368
C5	-1.208	-1.368
C6	0.000	-2.054
F7	0.000	2.051
F8	2.339	0.704
F9	-2.339	0.704
H10	2.155	-1.882
H11	-2.155	-1.882
H12	0.000	-3.132

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3885	1.3885	2.4129	2.4129	2.7753	1.3305	2.3389	2.3389	3.3789	3.3789	3.8532
C2	1.3885		2.3921	1.3836	2.7737	2.3907	2.3610	1.3339	3.6012	2.1258	3.8509	3.3675
C3	1.3885	2.3921		2.7737	1.3836	2.3907	2.3610	3.6012	1.3339	3.8509	2.1258	3.3675
C4	2.4129	1.3836	2.7737		2.4158	1.3893	3.6263	2.3602	4.1074	1.0775	3.4020	2.1383
C5	2.4129	2.7737	1.3836	2.4158		1.3893	3.6263	4.1074	2.3602	3.4020	1.0775	2.1383
C6	2.7753	2.3907	2.3907	1.3893	1.3893		4.1057	3.6162	3.6162	2.1621	2.1621	1.0780
F7	1.3305	2.3610	2.3610	3.6263	3.6263	4.1057		2.6994	2.6994	4.4846	4.4846	5.1837
F8	2.3389	1.3339	3.6012	2.3602	4.1074	3.6162	2.6994		4.6778	2.5916	5.1845	4.4928
F9	2.3389	3.6012	1.3339	4.1074	2.3602	3.6162	2.6994	4.6778		5.1845	2.5916	4.4928
H10	3.3789	2.1258	3.8509	1.0775	3.4020	2.1621	4.4846	2.5916	5.1845		4.3103	2.4918
H11	3.3789	3.8509	2.1258	3.4020	1.0775	2.1621	4.4846	5.1845	2.5916	4.3103		2.4918
H12	3.8532	3.3675	3.3675	2.1383	2.1383	1.0780	5.1837	4.4928	4.4928	2.4918	2.4918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.016	C1	C2	F8	118.428
C1	C3	C5	121.016	C1	C3	F9	118.428
C2	C1	C3	118.950	C2	C1	F7	120.525
C2	C4	C6	119.119	C2	C4	H10	118.955
C3	C1	F7	120.525	C3	C5	C6	119.119
C3	C5	H11	118.955	C4	C2	F8	120.556
C4	C6	C5	120.780	C4	C6	H12	119.610
C5	C3	F9	120.556	C5	C6	H12	119.610
C6	C4	H10	121.926	C6	C5	H11	121.926

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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: B2PLYP=FULL/cc-pVTZ

States and conformations

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