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	hartrees
Energy at 0K	-529.515478
Energy at 298.15K	-529.519442
HF Energy	-529.082184
Nuclear repulsion energy	431.290601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3113	0.23
2	A₁	3228	3091	3.10
3	A₁	1678	1607	0.02
4	A₁	1564	1498	206.89
5	A₁	1337	1280	61.43
6	A₁	1262	1209	29.46
7	A₁	1079	1033	10.36
8	A₁	833	798	13.08
9	A₁	701	672	23.67
10	A₁	481	461	0.09
11	A₁	302	289	1.36
12	A₂	893	856	0.00
13	A₂	594	569	0.00
14	A₂	257	246	0.00
15	B₁	963	923	1.23
16	B₁	785	751	56.47
17	B₁	702	672	5.50
18	B₁	552	528	0.06
19	B₁	315	301	0.00
20	B₁	155	148	0.17
21	B₂	3244	3107	0.80
22	B₂	1675	1604	76.37
23	B₂	1521	1457	80.16
24	B₂	1388	1329	0.17
25	B₂	1270	1216	39.23
26	B₂	1166	1117	2.68
27	B₂	1040	996	127.13
28	B₂	578	554	2.67
29	B₂	503	482	1.45
30	B₂	270	259	0.07

Atom	y (Å)	z (Å)
C1	0.000	0.727
C2	1.206	0.017
C3	-1.206	0.017
C4	1.217	-1.378
C5	-1.217	-1.378
C6	0.000	-2.071
F7	0.000	2.063
F8	2.352	0.709
F9	-2.352	0.709
H10	2.177	-1.896
H11	-2.177	-1.896
H12	0.000	-3.162

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3992	1.3992	2.4314	2.4314	2.7983	1.3362	2.3523	2.3523	3.4086	3.4086	3.8897
C2	1.3992		2.4115	1.3951	2.7959	2.4116	2.3748	1.3390	3.6246	2.1455	3.8862	3.4009
C3	1.3992	2.4115		2.7959	1.3951	2.4116	2.3748	3.6246	1.3390	3.8862	2.1455	3.4009
C4	2.4314	1.3951	2.7959		2.4343	1.4009	3.6499	2.3757	4.1347	1.0906	3.4333	2.1603
C5	2.4314	2.7959	1.3951	2.4343		1.4009	3.6499	4.1347	2.3757	3.4333	1.0906	2.1603
C6	2.7983	2.4116	2.4116	1.4009	1.4009		4.1345	3.6419	3.6419	2.1839	2.1839	1.0914
F7	1.3362	2.3748	2.3748	3.6499	3.6499	4.1345		2.7141	2.7141	4.5181	4.5181	5.2259
F8	2.3523	1.3390	3.6246	2.3757	4.1347	3.6419	2.7141		4.7044	2.6109	5.2248	4.5303
F9	2.3523	3.6246	1.3390	4.1347	2.3757	3.6419	2.7141	4.7044		5.2248	2.6109	4.5303
H10	3.4086	2.1455	3.8862	1.0906	3.4333	2.1839	4.5181	2.6109	5.2248		4.3537	2.5186
H11	3.4086	3.8862	2.1455	3.4333	1.0906	2.1839	4.5181	5.2248	2.6109	4.3537		2.5186
H12	3.8897	3.4009	3.4009	2.1603	2.1603	1.0914	5.2259	4.5303	4.5303	2.5186	2.5186

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.951	C1	C2	F8	118.406
C1	C3	C5	120.951	C1	C3	F9	118.406
C2	C1	C3	119.034	C2	C1	F7	120.483
C2	C4	C6	119.204	C2	C4	H10	118.827
C3	C1	F7	120.483	C3	C5	C6	119.204
C3	C5	H11	118.827	C4	C2	F8	120.643
C4	C6	C5	120.656	C4	C6	H12	119.672
C5	C3	F9	120.643	C5	C6	H12	119.672
C6	C4	H10	121.969	C6	C5	H11	121.969

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	0.134
2	C	0.148
3	C	0.148
4	C	-0.011
5	C	-0.011
6	C	0.036
7	F	-0.155
8	F	-0.165
9	F	-0.165
10	H	0.017
11	H	0.017
12	H	0.009

<r²>	290.584
(<r²>)^1/2	17.047

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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