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	hartrees
Energy at 0K	-529.740054
Energy at 298.15K	-529.743978
HF Energy	-529.740054
Nuclear repulsion energy	433.657726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3249	3077	0.00
2	A₁	3230	3059	3.10
3	A₁	1721	1630	0.04
4	A₁	1613	1528	220.24
5	A₁	1377	1304	39.15
6	A₁	1310	1240	35.11
7	A₁	1096	1038	7.90
8	A₁	844	799	12.61
9	A₁	721	683	20.10
10	A₁	487	462	0.05
11	A₁	302	286	1.70
12	A₂	893	845	0.00
13	A₂	585	554	0.00
14	A₂	261	247	0.00
15	B₁	975	923	0.60
16	B₁	778	737	71.35
17	B₁	665	630	0.68
18	B₁	550	521	0.15
19	B₁	309	292	0.05
20	B₁	160	151	0.18
21	B₂	3244	3072	0.07
22	B₂	1723	1632	79.83
23	B₂	1560	1478	89.92
24	B₂	1359	1287	0.04
25	B₂	1297	1228	39.98
26	B₂	1183	1120	3.67
27	B₂	1076	1019	108.05
28	B₂	584	553	2.76
29	B₂	508	481	1.12
30	B₂	270	256	0.10

Atom	y (Å)	z (Å)
C1	0.000	0.722
C2	1.199	0.016
C3	-1.199	0.016
C4	1.212	-1.372
C5	-1.212	-1.372
C6	0.000	-2.061
F7	0.000	2.053
F8	2.337	0.708
F9	-2.337	0.708
H10	2.166	-1.886
H11	-2.166	-1.886
H12	0.000	-3.145

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3911	1.3911	2.4194	2.4194	2.7824	1.3306	2.3375	2.3375	3.3905	3.3905	3.8672
C2	1.3911		2.3971	1.3880	2.7814	2.3974	2.3632	1.3330	3.6032	2.1341	3.8653	3.3807
C3	1.3911	2.3971		2.7814	1.3880	2.3974	2.3632	3.6032	1.3330	3.8653	2.1341	3.3807
C4	2.4194	1.3880	2.7814		2.4237	1.3937	3.6327	2.3656	4.1142	1.0842	3.4172	2.1477
C5	2.4194	2.7814	1.3880	2.4237		1.3937	3.6327	4.1142	2.3656	3.4172	1.0842	2.1477
C6	2.7824	2.3974	2.3974	1.3937	1.3937		4.1130	3.6237	3.6237	2.1735	2.1735	1.0847
F7	1.3306	2.3632	2.3632	3.6327	3.6327	4.1130		2.6964	2.6964	4.4952	4.4952	5.1978
F8	2.3375	1.3330	3.6032	2.3656	4.1142	3.6237	2.6964		4.6750	2.6002	5.1978	4.5072
F9	2.3375	3.6032	1.3330	4.1142	2.3656	3.6237	2.6964	4.6750		5.1978	2.6002	4.5072
H10	3.3905	2.1341	3.8653	1.0842	3.4172	2.1735	4.4952	2.6002	5.1978		4.3329	2.5058
H11	3.3905	3.8653	2.1341	3.4172	1.0842	2.1735	4.4952	5.1978	2.6002	4.3329		2.5058
H12	3.8672	3.3807	3.3807	2.1477	2.1477	1.0847	5.1978	4.5072	4.5072	2.5058	2.5058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.052	C1	C2	F8	118.192
C1	C3	C5	121.052	C1	C3	F9	118.192
C2	C1	C3	118.994	C2	C1	F7	120.503
C2	C4	C6	119.050	C2	C4	H10	118.847
C3	C1	F7	120.503	C3	C5	C6	119.050
C3	C5	H11	118.847	C4	C2	F8	120.756
C4	C6	C5	120.803	C4	C6	H12	119.598
C5	C3	F9	120.756	C5	C6	H12	119.598
C6	C4	H10	122.104	C6	C5	H11	122.104

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

using model chemistry: M06-2X/6-31G*

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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Number	Element	Mulliken
1	C	0.249
2	C	0.321
3	C	0.321
4	C	-0.230
5	C	-0.230
6	C	-0.163
7	F	-0.273
8	F	-0.285
9	F	-0.285
10	H	0.195
11	H	0.195
12	H	0.186

<r²>	287.163
(<r²>)^1/2	16.946

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

using model chemistry: M06-2X/6-31G*

States and conformations

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