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	hartrees
Energy at 0K	-529.918452
Energy at 298.15K	-529.922469
HF Energy	-529.918452
Nuclear repulsion energy	434.190029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	3103	0.22
2	A₁	3222	3081	3.57
3	A₁	1692	1618	0.39
4	A₁	1575	1506	220.21
5	A₁	1347	1289	77.11
6	A₁	1271	1215	29.29
7	A₁	1094	1047	12.46
8	A₁	842	805	13.86
9	A₁	710	679	25.28
10	A₁	489	468	0.09
11	A₁	309	295	1.46
12	A₂	896	857	0.00
13	A₂	596	570	0.00
14	A₂	257	246	0.00
15	B₁	970	927	0.92
16	B₁	780	746	74.53
17	B₁	702	672	7.87
18	B₁	554	530	0.11
19	B₁	313	299	0.03
20	B₁	154	148	0.21
21	B₂	3238	3097	0.80
22	B₂	1689	1616	81.32
23	B₂	1531	1464	90.64
24	B₂	1335	1277	0.89
25	B₂	1279	1224	39.43
26	B₂	1185	1134	4.11
27	B₂	1051	1005	142.81
28	B₂	587	562	2.87
29	B₂	512	490	1.88
30	B₂	279	267	0.07

Atom	y (Å)	z (Å)
C1	0.000	0.722
C2	1.196	0.017
C3	-1.196	0.017
C4	1.208	-1.367
C5	-1.208	-1.367
C6	0.000	-2.054
F7	0.000	2.050
F8	2.337	0.703
F9	-2.337	0.703
H10	2.160	-1.883
H11	-2.160	-1.883
H12	0.000	-3.137

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3888	1.3888	2.4136	2.4136	2.7761	1.3285	2.3375	2.3375	3.3838	3.3838	3.8590
C2	1.3888		2.3926	1.3842	2.7743	2.3914	2.3596	1.3315	3.5998	2.1299	3.8564	3.3729
C3	1.3888	2.3926		2.7743	1.3842	2.3914	2.3596	3.5998	1.3315	3.8564	2.1299	3.3729
C4	2.4136	1.3842	2.7743		2.4160	1.3894	3.6252	2.3583	4.1056	1.0824	3.4070	2.1425
C5	2.4136	2.7743	1.3842	2.4160		1.3894	3.6252	4.1056	2.3583	3.4070	1.0824	2.1425
C6	2.7761	2.3914	2.3914	1.3894	1.3894		4.1045	3.6144	3.6144	2.1666	2.1666	1.0829
F7	1.3285	2.3596	2.3596	3.6252	3.6252	4.1045		2.6981	2.6981	4.4873	4.4873	5.1875
F8	2.3375	1.3315	3.5998	2.3583	4.1056	3.6144	2.6981		4.6749	2.5917	5.1876	4.4953
F9	2.3375	3.5998	1.3315	4.1056	2.3583	3.6144	2.6981	4.6749		5.1876	2.5917	4.4953
H10	3.3838	2.1299	3.8564	1.0824	3.4070	2.1666	4.4873	2.5917	5.1876		4.3196	2.4975
H11	3.3838	3.8564	2.1299	3.4070	1.0824	2.1666	4.4873	5.1876	2.5917	4.3196		2.4975
H12	3.8590	3.3729	3.3729	2.1425	2.1425	1.0829	5.1875	4.4953	4.4953	2.4975	2.4975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.006	C1	C2	F8	118.459
C1	C3	C5	121.006	C1	C3	F9	118.459
C2	C1	C3	118.952	C2	C1	F7	120.524
C2	C4	C6	119.129	C2	C4	H10	118.914
C3	C1	F7	120.524	C3	C5	C6	119.129
C3	C5	H11	118.914	C4	C2	F8	120.535
C4	C6	C5	120.778	C4	C6	H12	119.611
C5	C3	F9	120.535	C5	C6	H12	119.611
C6	C4	H10	121.958	C6	C5	H11	121.958

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

using model chemistry: wB97X-D/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	0.169
2	C	0.213
3	C	0.213
4	C	-0.142
5	C	-0.142
6	C	-0.103
7	F	-0.197
8	F	-0.209
9	F	-0.209
10	H	0.139
11	H	0.139
12	H	0.128

<r²>	287.045
(<r²>)^1/2	16.942

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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