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	hartrees
Energy at 0K	-525.253078
Energy at 298.15K	-525.257082
HF Energy	-524.365973
Nuclear repulsion energy	427.004274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3254	3085	0.02
2	A₁	3226	3058	2.26
3	A₁	1624	1540	8.27
4	A₁	1549	1469	102.15
5	A₁	1357	1287	24.40
6	A₁	1277	1211	15.68
7	A₁	1090	1033	9.30
8	A₁	864	819	6.99
9	A₁	689	653	16.56
10	A₁	493	467	0.06
11	A₁	295	279	2.11
12	A₂	917	869	0.00
13	A₂	613	581	0.00
14	A₂	265	251	0.00
15	B₁	950	901	4.26
16	B₁	805	763	96.95
17	B₁	717	680	3.98
18	B₁	571	541	0.01
19	B₁	328	311	0.05
20	B₁	158	150	0.25
21	B₂	3247	3078	0.17
22	B₂	1627	1542	52.94
23	B₂	1521	1442	38.41
24	B₂	1333	1264	0.02
25	B₂	1300	1232	23.01
26	B₂	1231	1167	0.42
27	B₂	1036	982	70.31
28	B₂	580	550	2.87
29	B₂	505	479	0.14
30	B₂	266	252	0.18

Atom	y (Å)	z (Å)
C1	0.000	0.718
C2	1.211	0.012
C3	-1.211	0.012
C4	1.216	-1.386
C5	-1.216	-1.386
C6	0.000	-2.087
F7	0.000	2.086
F8	2.385	0.718
F9	-2.385	0.718
H10	2.167	-1.903
H11	-2.167	-1.903
H12	0.000	-3.172

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4018	1.4018	2.4300	2.4300	2.8048	1.3681	2.3852	2.3852	3.4013	3.4013	3.8900
C2	1.4018		2.4220	1.3978	2.8005	2.4230	2.4019	1.3701	3.6648	2.1407	3.8835	3.4064
C3	1.4018	2.4220		2.8005	1.3978	2.4230	2.4019	3.6648	1.3701	3.8835	2.1407	3.4064
C4	2.4300	1.3978	2.8005		2.4315	1.4033	3.6788	2.4069	4.1704	1.0832	3.4225	2.1605
C5	2.4300	2.8005	1.3978	2.4315		1.4033	3.6788	4.1704	2.4069	3.4225	1.0832	2.1605
C6	2.8048	2.4230	2.4230	1.4033	1.4033		4.1729	3.6816	3.6816	2.1752	2.1752	1.0852
F7	1.3681	2.4019	2.4019	3.6788	3.6788	4.1729		2.7499	2.7499	4.5402	4.5402	5.2581
F8	2.3852	1.3701	3.6648	2.4069	4.1704	3.6816	2.7499		4.7704	2.6300	5.2532	4.5628
F9	2.3852	3.6648	1.3701	4.1704	2.4069	3.6816	2.7499	4.7704		5.2532	2.6300	4.5628
H10	3.4013	2.1407	3.8835	1.0832	3.4225	2.1752	4.5402	2.6300	5.2532		4.3349	2.5114
H11	3.4013	3.8835	2.1407	3.4225	1.0832	2.1752	4.5402	5.2532	2.6300	4.3349		2.5114
H12	3.8900	3.4064	3.4064	2.1605	2.1605	1.0852	5.2581	4.5628	4.5628	2.5114	2.5114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.443	C1	C2	F8	118.742
C1	C3	C5	120.443	C1	C3	F9	118.742
C2	C1	C3	119.505	C2	C1	F7	120.247
C2	C4	C6	119.767	C2	C4	H10	118.723
C3	C1	F7	120.247	C3	C5	C6	119.767
C3	C5	H11	118.723	C4	C2	F8	120.815
C4	C6	C5	120.076	C4	C6	H12	119.962
C5	C3	F9	120.815	C5	C6	H12	119.962
C6	C4	H10	121.511	C6	C5	H11	121.511

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

using model chemistry: MP2=FULL/3-21G*

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: MP2=FULL/3-21G*

States and conformations

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