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	hartrees
Energy at 0K	-529.975998
Energy at 298.15K	-529.979651
HF Energy	-529.975998
Nuclear repulsion energy	428.487693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	3121	3.09
2	A₁	3107	3099	5.80
3	A₁	1584	1580	1.63
4	A₁	1480	1476	163.03
5	A₁	1272	1268	99.87
6	A₁	1192	1189	19.14
7	A₁	1050	1047	12.94
8	A₁	810	808	12.08
9	A₁	671	669	24.46
10	A₁	467	466	0.09
11	A₁	293	292	1.16
12	A₂	839	837	0.00
13	A₂	556	554	0.00
14	A₂	245	244	0.00
15	B₁	901	899	0.69
16	B₁	738	736	71.23
17	B₁	648	646	3.60
18	B₁	529	528	0.13
19	B₁	292	291	0.05
20	B₁	146	145	0.15
21	B₂	3122	3115	5.60
22	B₂	1581	1577	59.70
23	B₂	1461	1457	73.44
24	B₂	1309	1306	0.38
25	B₂	1225	1222	41.67
26	B₂	1152	1149	1.43
27	B₂	988	986	139.86
28	B₂	560	559	3.30
29	B₂	489	488	1.91
30	B₂	265	264	0.04

Atom	y (Å)	z (Å)
C1	0.000	0.729
C2	1.211	0.016
C3	-1.211	0.016
C4	1.220	-1.383
C5	-1.220	-1.383
C6	0.000	-2.078
F7	0.000	2.076
F8	2.368	0.711
F9	-2.368	0.711
H10	2.177	-1.903
H11	-2.177	-1.903
H12	0.000	-3.168

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4055	1.4055	2.4393	2.4393	2.8070	1.3467	2.3685	2.3685	3.4163	3.4163	3.8973
C2	1.4055		2.4219	1.3992	2.8045	2.4186	2.3897	1.3500	3.6462	2.1488	3.8940	3.4064
C3	1.4055	2.4219		2.8045	1.3992	2.4186	2.3897	3.6462	1.3500	3.8940	2.1488	3.4064
C4	2.4393	1.3992	2.8045		2.4392	1.4035	3.6680	2.3884	4.1544	1.0897	3.4365	2.1617
C5	2.4393	2.8045	1.3992	2.4392		1.4035	3.6680	4.1544	2.3884	3.4365	1.0897	2.1617
C6	2.8070	2.4186	2.4186	1.4035	1.4035		4.1537	3.6585	3.6585	2.1842	2.1842	1.0903
F7	1.3467	2.3897	2.3897	3.6680	3.6680	4.1537		2.7337	2.7337	4.5360	4.5360	5.2440
F8	2.3685	1.3500	3.6462	2.3884	4.1544	3.6585	2.7337		4.7368	2.6211	5.2437	4.5447
F9	2.3685	3.6462	1.3500	4.1544	2.3884	3.6585	2.7337	4.7368		5.2437	2.6211	4.5447
H10	3.4163	2.1488	3.8940	1.0897	3.4365	2.1842	4.5360	2.6211	5.2437		4.3545	2.5179
H11	3.4163	3.8940	2.1488	3.4365	1.0897	2.1842	4.5360	5.2437	2.6211	4.3545		2.5179
H12	3.8973	3.4064	3.4064	2.1617	2.1617	1.0903	5.2440	4.5447	4.5447	2.5179	2.5179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.857	C1	C2	F8	118.519
C1	C3	C5	120.857	C1	C3	F9	118.519
C2	C1	C3	118.994	C2	C1	F7	120.503
C2	C4	C6	119.302	C2	C4	H10	118.859
C3	C1	F7	120.503	C3	C5	C6	119.302
C3	C5	H11	118.859	C4	C2	F8	120.624
C4	C6	C5	120.687	C4	C6	H12	119.657
C5	C3	F9	120.624	C5	C6	H12	119.657
C6	C4	H10	121.839	C6	C5	H11	121.839

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	0.157
2	C	0.235
3	C	0.235
4	C	-0.245
5	C	-0.245
6	C	-0.173
7	F	-0.180
8	F	-0.195
9	F	-0.195
10	H	0.205
11	H	0.205
12	H	0.197

<r²>	294.148
(<r²>)^1/2	17.151

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

using model chemistry: BLYP/6-311G*

States and conformations

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