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	hartrees
Energy at 0K	-522.578696
Energy at 298.15K	-522.581661
HF Energy	-522.578696
Nuclear repulsion energy	417.688430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3369	3117	6.55
2	A₁	3347	3096	0.04
3	A₁	1631	1509	9.96
4	A₁	1509	1396	80.12
5	A₁	1387	1283	8.61
6	A₁	1293	1196	14.80
7	A₁	1096	1014	1.89
8	A₁	835	773	0.94
9	A₁	680	629	1.91
10	A₁	456	422	0.02
11	A₁	277	256	0.45
12	A₂	866	801	0.00
13	A₂	544	503	0.00
14	A₂	235	217	0.00
15	B₁	967	894	0.78
16	B₁	762	705	32.46
17	B₁	656	607	0.01
18	B₁	513	474	0.04
19	B₁	285	264	0.40
20	B₁	136	126	0.00
21	B₂	3358	3107	5.60
22	B₂	1620	1498	42.40
23	B₂	1532	1417	72.48
24	B₂	1317	1218	22.32
25	B₂	1258	1164	0.43
26	B₂	1207	1116	0.74
27	B₂	1034	956	17.13
28	B₂	549	508	1.81
29	B₂	486	449	0.01
30	B₂	234	217	0.05

Atom	y (Å)	z (Å)
C1	0.000	0.753
C2	1.243	0.018
C3	-1.243	0.018
C4	1.232	-1.410
C5	-1.232	-1.410
C6	0.000	-2.106
F7	0.000	2.124
F8	2.425	0.711
F9	-2.425	0.711
H10	2.190	-1.947
H11	-2.190	-1.947
H12	0.000	-3.206

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4439	1.4439	2.4893	2.4893	2.8594	1.3708	2.4254	2.4254	3.4767	3.4767	3.9593
C2	1.4439		2.4851	1.4276	2.8568	2.4607	2.4455	1.3707	3.7326	2.1812	3.9552	3.4550
C3	1.4439	2.4851		2.8568	1.4276	2.4607	2.4455	3.7326	1.3707	3.9552	2.1812	3.4550
C4	2.4893	1.4276	2.8568		2.4640	1.4152	3.7425	2.4334	4.2275	1.0984	3.4641	2.1781
C5	2.4893	2.8568	1.4276	2.4640		1.4152	3.7425	4.2275	2.4334	3.4641	1.0984	2.1781
C6	2.8594	2.4607	2.4607	1.4152	1.4152		4.2302	3.7172	3.7172	2.1960	2.1960	1.0999
F7	1.3708	2.4455	2.4455	3.7425	3.7425	4.2302		2.8067	2.8067	4.6227	4.6227	5.3301
F8	2.4254	1.3707	3.7326	2.4334	4.2275	3.7172	2.8067		4.8501	2.6682	5.3259	4.6070
F9	2.4254	3.7326	1.3707	4.2275	2.4334	3.7172	2.8067	4.8501		5.3259	2.6682	4.6070
H10	3.4767	2.1812	3.9552	1.0984	3.4641	2.1960	4.6227	2.6682	5.3259		4.3805	2.5265
H11	3.4767	3.9552	2.1812	3.4641	1.0984	2.1960	4.6227	5.3259	2.6682	4.3805		2.5265
H12	3.9593	3.4550	3.4550	2.1781	2.1781	1.0999	5.3301	4.6070	4.6070	2.5265	2.5265

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.198	C1	C2	F8	118.996
C1	C3	C5	120.198	C1	C3	F9	118.996
C2	C1	C3	118.756	C2	C1	F7	120.622
C2	C4	C6	119.898	C2	C4	H10	118.839
C3	C1	F7	120.622	C3	C5	C6	119.898
C3	C5	H11	118.839	C4	C2	F8	120.806
C4	C6	C5	121.051	C4	C6	H12	119.474
C5	C3	F9	120.806	C5	C6	H12	119.474
C6	C4	H10	121.262	C6	C5	H11	121.262

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	0.038
2	C	0.060
3	C	0.060
4	C	-0.106
5	C	-0.106
6	C	-0.082
7	F	-0.033
8	F	-0.034
9	F	-0.034
10	H	0.080
11	H	0.080
12	H	0.079

<r²>	304.871
(<r²>)^1/2	17.461

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

using model chemistry: BLYP/STO-3G

States and conformations

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