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	hartrees
Energy at 0K	-520.662209
Energy at 298.15K	-520.665628
HF Energy	-520.253155
Nuclear repulsion energy	421.460873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3533	3140	7.42
2	A₁	3515	3124	0.01
3	A₁	1731	1539	4.69
4	A₁	1615	1436	71.78
5	A₁	1469	1305	2.02
6	A₁	1371	1219	11.76
7	A₁	1141	1015	0.38
8	A₁	884	786	0.72
9	A₁	715	636	2.74
10	A₁	485	431	0.04
11	A₁	290	258	1.44
12	A₂	964	857	0.00
13	A₂	593	527	0.00
14	A₂	260	231	0.00
15	B₁	1052	935	0.86
16	B₁	838	745	25.40
17	B₁	739	656	0.00
18	B₁	559	497	0.03
19	B₁	313	278	0.38
20	B₁	155	137	0.06
21	B₂	3524	3132	7.90
22	B₂	1719	1528	44.51
23	B₂	1613	1434	47.11
24	B₂	1384	1231	16.50
25	B₂	1268	1127	0.03
26	B₂	1201	1067	0.22
27	B₂	1089	968	13.73
28	B₂	583	518	2.86
29	B₂	509	452	0.17
30	B₂	247	220	0.14

Atom	y (Å)	z (Å)
C1	0.000	0.751
C2	1.242	0.019
C3	-1.242	0.019
C4	1.231	-1.408
C5	-1.231	-1.408
C6	0.000	-2.107
F7	0.000	2.123
F8	2.426	0.711
F9	-2.426	0.711
H10	2.191	-1.945
H11	-2.191	-1.945
H12	0.000	-3.209

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4417	1.4417	2.4851	2.4851	2.8585	1.3718	2.4265	2.4265	3.4739	3.4739	3.9602
C2	1.4417		2.4841	1.4270	2.8550	2.4626	2.4431	1.3713	3.7328	2.1812	3.9550	3.4588
C3	1.4417	2.4841		2.8550	1.4270	2.4626	2.4431	3.7328	1.3713	3.9550	2.1812	3.4588
C4	2.4851	1.4270	2.8550		2.4615	1.4156	3.7391	2.4326	4.2263	1.1001	3.4634	2.1815
C5	2.4851	2.8550	1.4270	2.4615		1.4156	3.7391	4.2263	2.4326	3.4634	1.1001	2.1815
C6	2.8585	2.4626	2.4626	1.4156	1.4156		4.2303	3.7186	3.7186	2.1968	2.1968	1.1017
F7	1.3718	2.4431	2.4431	3.7391	3.7391	4.2303		2.8072	2.8072	4.6203	4.6203	5.3320
F8	2.4265	1.3713	3.7328	2.4326	4.2263	3.7186	2.8072		4.8523	2.6661	5.3262	4.6098
F9	2.4265	3.7328	1.3713	4.2263	2.4326	3.7186	2.8072	4.8523		5.3262	2.6661	4.6098
H10	3.4739	2.1812	3.9550	1.1001	3.4634	2.1968	4.6203	2.6661	5.3262		4.3816	2.5293
H11	3.4739	3.9550	2.1812	3.4634	1.1001	2.1968	4.6203	5.3262	2.6661	4.3816		2.5293
H12	3.9602	3.4588	3.4588	2.1815	2.1815	1.1017	5.3320	4.6098	4.6098	2.5293	2.5293

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.062	C1	C2	F8	119.197
C1	C3	C5	120.062	C1	C3	F9	119.197
C2	C1	C3	118.970	C2	C1	F7	120.515
C2	C4	C6	120.065	C2	C4	H10	118.771
C3	C1	F7	120.515	C3	C5	C6	120.065
C3	C5	H11	118.771	C4	C2	F8	120.741
C4	C6	C5	120.776	C4	C6	H12	119.612
C5	C3	F9	120.741	C5	C6	H12	119.612
C6	C4	H10	121.164	C6	C5	H11	121.164

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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

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