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	hartrees
Energy at 0K	-529.927172
Energy at 298.15K	-529.930966
HF Energy	-529.927172
Nuclear repulsion energy	425.214909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3259	3133	1.04
2	A₁	3230	3104	4.68
3	A₁	1654	1590	2.71
4	A₁	1526	1467	127.29
5	A₁	1304	1253	61.08
6	A₁	1207	1161	8.52
7	A₁	1080	1038	15.11
8	A₁	826	794	11.32
9	A₁	668	642	25.16
10	A₁	474	456	0.21
11	A₁	289	278	2.50
12	A₂	915	879	0.00
13	A₂	572	550	0.00
14	A₂	247	238	0.00
15	B₁	1001	962	1.78
16	B₁	816	784	87.20
17	B₁	729	701	17.20
18	B₁	547	526	0.01
19	B₁	292	281	0.02
20	B₁	148	142	0.45
21	B₂	3248	3122	0.84
22	B₂	1652	1588	51.83
23	B₂	1498	1440	68.04
24	B₂	1370	1317	0.16
25	B₂	1265	1216	18.33
26	B₂	1201	1154	2.26
27	B₂	986	948	119.33
28	B₂	566	544	3.55
29	B₂	490	471	0.98
30	B₂	264	254	0.13

Atom	y (Å)	z (Å)
C1	0.000	0.726
C2	1.212	0.012
C3	-1.212	0.012
C4	1.223	-1.390
C5	-1.223	-1.390
C6	0.000	-2.086
F7	0.000	2.094
F8	2.391	0.713
F9	-2.391	0.713
H10	2.176	-1.909
H11	-2.176	-1.909
H12	0.000	-3.172

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4070	1.4070	2.4441	2.4441	2.8126	1.3680	2.3906	2.3906	3.4174	3.4174	3.8979
C2	1.4070		2.4243	1.4018	2.8100	2.4233	2.4094	1.3714	3.6704	2.1490	3.8947	3.4065
C3	1.4070	2.4243		2.8100	1.4018	2.4233	2.4094	3.6704	1.3714	3.8947	2.1490	3.4065
C4	2.4441	1.4018	2.8100		2.4464	1.4077	3.6925	2.4055	4.1813	1.0849	3.4385	2.1613
C5	2.4441	2.8100	1.4018	2.4464		1.4077	3.6925	4.1813	2.4055	3.4385	1.0849	2.1613
C6	2.8126	2.4233	2.4233	1.4077	1.4077		4.1806	3.6816	3.6816	2.1831	2.1831	1.0852
F7	1.3680	2.4094	2.4094	3.6925	3.6925	4.1806		2.7607	2.7607	4.5562	4.5562	5.2658
F8	2.3906	1.3714	3.6704	2.4055	4.1813	3.6816	2.7607		4.7811	2.6311	5.2658	4.5617
F9	2.3906	3.6704	1.3714	4.1813	2.4055	3.6816	2.7607	4.7811		5.2658	2.6311	4.5617
H10	3.4174	2.1490	3.8947	1.0849	3.4385	2.1831	4.5562	2.6311	5.2658		4.3517	2.5157
H11	3.4174	3.8947	2.1490	3.4385	1.0849	2.1831	4.5562	5.2658	2.6311	4.3517		2.5157
H12	3.8979	3.4065	3.4065	2.1613	2.1613	1.0852	5.2658	4.5617	4.5617	2.5157	2.5157

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.960	C1	C2	F8	118.726
C1	C3	C5	120.960	C1	C3	F9	118.726
C2	C1	C3	118.982	C2	C1	F7	120.509
C2	C4	C6	119.212	C2	C4	H10	119.038
C3	C1	F7	120.509	C3	C5	C6	119.212
C3	C5	H11	119.038	C4	C2	F8	120.315
C4	C6	C5	120.675	C4	C6	H12	119.662
C5	C3	F9	120.315	C5	C6	H12	119.662
C6	C4	H10	121.750	C6	C5	H11	121.750

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

using model chemistry: B3LYP/LANL2DZ

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	0.085
2	C	0.266
3	C	0.266
4	C	-0.318
5	C	-0.318
6	C	-0.134
7	F	-0.192
8	F	-0.212
9	F	-0.212
10	H	0.264
11	H	0.264
12	H	0.241

<r²>	298.802
(<r²>)^1/2	17.286

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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