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	hartrees
Energy at 0K	-528.779928
Energy at 298.15K	-528.783653
HF Energy	-527.369730
Nuclear repulsion energy	432.070357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3254	3092	0.14
2	A₁	3232	3071	2.72
3	A₁	1671	1588	0.02
4	A₁	1563	1485	212.99
5	A₁	1338	1272	61.78
6	A₁	1261	1198	23.95
7	A₁	1080	1026	11.40
8	A₁	833	791	12.55
9	A₁	700	665	21.94
10	A₁	482	458	0.10
11	A₁	304	289	1.67
12	A₂	851	809	0.00
13	A₂	575	547	0.00
14	A₂	250	237	0.00
15	B₁	885	841	0.31
16	B₁	756	719	78.15
17	B₁	574	546	0.12
18	B₁	419	398	0.31
19	B₁	307	292	0.04
20	B₁	147	139	0.13
21	B₂	3248	3086	0.29
22	B₂	1667	1584	75.81
23	B₂	1518	1442	82.01
24	B₂	1454	1382	0.61
25	B₂	1273	1210	40.68
26	B₂	1175	1117	2.63
27	B₂	1041	989	124.35
28	B₂	577	548	2.68
29	B₂	502	477	1.10
30	B₂	279	265	0.08

Atom	y (Å)	z (Å)
C1	0.000	0.726
C2	1.204	0.017
C3	-1.204	0.017
C4	1.216	-1.375
C5	-1.216	-1.375
C6	0.000	-2.068
F7	0.000	2.059
F8	2.348	0.708
F9	-2.348	0.708
H10	2.170	-1.890
H11	-2.170	-1.890
H12	0.000	-3.153

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3972	1.3972	2.4278	2.4278	2.7942	1.3325	2.3480	2.3480	3.3992	3.3992	3.8794
C2	1.3972		2.4081	1.3929	2.7919	2.4081	2.3699	1.3363	3.6186	2.1382	3.8761	3.3916
C3	1.3972	2.4081		2.7919	1.3929	2.4081	2.3699	3.6186	1.3363	3.8761	2.1382	3.3916
C4	2.4278	1.3929	2.7919		2.4311	1.3990	3.6429	2.3715	4.1280	1.0845	3.4247	2.1536
C5	2.4278	2.7919	1.3929	2.4311		1.3990	3.6429	4.1280	2.3715	3.4247	1.0845	2.1536
C6	2.7942	2.4081	2.4081	1.3990	1.3990		4.1267	3.6360	3.6360	2.1775	2.1775	1.0852
F7	1.3325	2.3699	2.3699	3.6429	3.6429	4.1267		2.7086	2.7086	4.5058	4.5058	5.2119
F8	2.3480	1.3363	3.6186	2.3715	4.1280	3.6360	2.7086		4.6959	2.6044	5.2120	4.5193
F9	2.3480	3.6186	1.3363	4.1280	2.3715	3.6360	2.7086	4.6959		5.2120	2.6044	4.5193
H10	3.3992	2.1382	3.8761	1.0845	3.4247	2.1775	4.5058	2.6044	5.2120		4.3405	2.5111
H11	3.3992	3.8761	2.1382	3.4247	1.0845	2.1775	4.5058	5.2120	2.6044	4.3405		2.5111
H12	3.8794	3.3916	3.3916	2.1536	2.1536	1.0852	5.2119	4.5193	4.5193	2.5111	2.5111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.954	C1	C2	F8	118.389
C1	C3	C5	120.954	C1	C3	F9	118.389
C2	C1	C3	119.038	C2	C1	F7	120.481
C2	C4	C6	119.199	C2	C4	H10	118.799
C3	C1	F7	120.481	C3	C5	C6	119.199
C3	C5	H11	118.799	C4	C2	F8	120.657
C4	C6	C5	120.656	C4	C6	H12	119.672
C5	C3	F9	120.657	C5	C6	H12	119.672
C6	C4	H10	122.002	C6	C5	H11	122.002

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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