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	hartrees
Energy at 0K	-528.626884
Energy at 298.15K	-528.630843
HF Energy	-527.271067
Nuclear repulsion energy	430.288389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3123	0.52
2	A₁	3230	3098	3.09
3	A₁	1703	1634	0.01
4	A₁	1587	1523	199.81
5	A₁	1350	1295	51.34
6	A₁	1274	1222	29.44
7	A₁	1082	1038	9.21
8	A₁	833	799	13.10
9	A₁	703	675	23.74
10	A₁	481	462	0.08
11	A₁	304	291	1.68
12	A₂	898	862	0.00
13	A₂	596	572	0.00
14	A₂	256	246	0.00
15	B₁	958	920	1.17
16	B₁	787	755	65.28
17	B₁	680	652	1.84
18	B₁	541	519	0.08
19	B₁	318	305	0.02
20	B₁	155	149	0.19
21	B₂	3248	3116	1.18
22	B₂	1701	1632	75.88
23	B₂	1537	1474	77.22
24	B₂	1305	1252	0.68
25	B₂	1278	1226	36.96
26	B₂	1167	1120	3.47
27	B₂	1046	1003	120.53
28	B₂	579	555	2.95
29	B₂	503	483	1.05
30	B₂	273	262	0.10

Atom	y (Å)	z (Å)
C1	0.000	0.731
C2	1.210	0.019
C3	-1.210	0.019
C4	1.222	-1.381
C5	-1.222	-1.381
C6	0.000	-2.078
F7	0.000	2.068
F8	2.358	0.711
F9	-2.358	0.711
H10	2.185	-1.902
H11	-2.185	-1.902
H12	0.000	-3.174

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4038	1.4038	2.4403	2.4403	2.8090	1.3371	2.3576	2.3576	3.4213	3.4213	3.9045
C2	1.4038		2.4203	1.4007	2.8069	2.4216	2.3793	1.3399	3.6342	2.1544	3.9010	3.4147
C3	1.4038	2.4203		2.8069	1.4007	2.4216	2.3793	3.6342	1.3399	3.9010	2.1544	3.4147
C4	2.4403	1.4007	2.8069		2.4446	1.4070	3.6594	2.3808	4.1467	1.0944	3.4468	2.1695
C5	2.4403	2.8069	1.4007	2.4446		1.4070	3.6594	4.1467	2.3808	3.4468	1.0944	2.1695
C6	2.8090	2.4216	2.4216	1.4070	1.4070		4.1462	3.6524	3.6524	2.1921	2.1921	1.0955
F7	1.3371	2.3793	2.3793	3.6594	3.6594	4.1462		2.7199	2.7199	4.5314	4.5314	5.2417
F8	2.3576	1.3399	3.6342	2.3808	4.1467	3.6524	2.7199		4.7151	2.6190	5.2406	4.5445
F9	2.3576	3.6342	1.3399	4.1467	2.3808	3.6524	2.7199	4.7151		5.2406	2.6190	4.5445
H10	3.4213	2.1544	3.9010	1.0944	3.4468	2.1921	4.5314	2.6190	5.2406		4.3699	2.5282
H11	3.4213	3.9010	2.1544	3.4468	1.0944	2.1921	4.5314	5.2406	2.6190	4.3699		2.5282
H12	3.9045	3.4147	3.4147	2.1695	2.1695	1.0955	5.2417	4.5445	4.5445	2.5282	2.5282

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.948	C1	C2	F8	118.452
C1	C3	C5	120.948	C1	C3	F9	118.452
C2	C1	C3	119.098	C2	C1	F7	120.451
C2	C4	C6	119.194	C2	C4	H10	118.900
C3	C1	F7	120.451	C3	C5	C6	119.194
C3	C5	H11	118.900	C4	C2	F8	120.601
C4	C6	C5	120.619	C4	C6	H12	119.690
C5	C3	F9	120.601	C5	C6	H12	119.690
C6	C4	H10	121.906	C6	C5	H11	121.906

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

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ

States and conformations

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