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	hartrees
Energy at 0K	-524.412245
Energy at 298.15K	-524.416283
HF Energy	-524.412245
Nuclear repulsion energy	432.045403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3177	3125	1.40
2	A₁	3154	3102	1.26
3	A₁	1643	1616	6.78
4	A₁	1572	1546	153.46
5	A₁	1362	1339	9.03
6	A₁	1294	1273	18.23
7	A₁	1081	1064	10.34
8	A₁	849	835	6.76
9	A₁	708	696	12.35
10	A₁	486	478	0.05
11	A₁	292	287	1.14
12	A₂	915	900	0.00
13	A₂	621	611	0.00
14	A₂	262	258	0.00
15	B₁	986	970	5.88
16	B₁	831	818	28.93
17	B₁	749	737	71.59
18	B₁	579	569	0.01
19	B₁	332	326	0.79
20	B₁	157	154	0.08
21	B₂	3170	3118	0.32
22	B₂	1644	1617	68.95
23	B₂	1513	1488	55.67
24	B₂	1401	1378	0.57
25	B₂	1285	1264	16.24
26	B₂	1178	1159	0.17
27	B₂	1057	1040	63.01
28	B₂	570	561	1.54
29	B₂	505	497	0.38
30	B₂	254	250	0.06

Atom	y (Å)	z (Å)
C1	0.000	0.715
C2	1.201	0.013
C3	-1.201	0.013
C4	1.204	-1.371
C5	-1.204	-1.371
C6	0.000	-2.064
F7	0.000	2.060
F8	2.354	0.711
F9	-2.354	0.711
H10	2.163	-1.891
H11	-2.163	-1.891
H12	0.000	-3.157

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3905	1.3905	2.4087	2.4087	2.7787	1.3456	2.3536	2.3536	3.3865	3.3865	3.8713
C2	1.3905		2.4010	1.3845	2.7748	2.3991	2.3732	1.3477	3.6220	2.1335	3.8651	3.3894
C3	1.3905	2.4010		2.7748	1.3845	2.3991	2.3732	3.6220	1.3477	3.8651	2.1335	3.3894
C4	2.4087	1.3845	2.7748		2.4083	1.3891	3.6368	2.3783	4.1222	1.0906	3.4071	2.1533
C5	2.4087	2.7748	1.3845	2.4083		1.3891	3.6368	4.1222	2.3783	3.4071	1.0906	2.1533
C6	2.7787	2.3991	2.3991	1.3891	1.3891		4.1243	3.6384	3.6384	2.1700	2.1700	1.0925
F7	1.3456	2.3732	2.3732	3.6368	3.6368	4.1243		2.7132	2.7132	4.5045	4.5045	5.2169
F8	2.3536	1.3477	3.6220	2.3783	4.1222	3.6384	2.7132		4.7073	2.6085	5.2124	4.5271
F9	2.3536	3.6220	1.3477	4.1222	2.3783	3.6384	2.7132	4.7073		5.2124	2.6085	4.5271
H10	3.3865	2.1335	3.8651	1.0906	3.4071	2.1700	4.5045	2.6085	5.2124		4.3262	2.5062
H11	3.3865	3.8651	2.1335	3.4071	1.0906	2.1700	4.5045	5.2124	2.6085	4.3262		2.5062
H12	3.8713	3.3894	3.3894	2.1533	2.1533	1.0925	5.2169	4.5271	4.5271	2.5062	2.5062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.454	C1	C2	F8	118.528
C1	C3	C5	120.454	C1	C3	F9	118.528
C2	C1	C3	119.395	C2	C1	F7	120.303
C2	C4	C6	119.756	C2	C4	H10	118.597
C3	C1	F7	120.303	C3	C5	C6	119.756
C3	C5	H11	118.597	C4	C2	F8	121.018
C4	C6	C5	120.187	C4	C6	H12	119.907
C5	C3	F9	121.018	C5	C6	H12	119.907
C6	C4	H10	121.648	C6	C5	H11	121.648

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

using model chemistry: LSDA/3-21G

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	0.196
2	C	0.229
3	C	0.229
4	C	-0.238
5	C	-0.238
6	C	-0.212
7	F	-0.219
8	F	-0.227
9	F	-0.227
10	H	0.240
11	H	0.240
12	H	0.227

<r²>	289.073
(<r²>)^1/2	17.002

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

using model chemistry: LSDA/3-21G

States and conformations

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