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	hartrees
Energy at 0K	-529.520052
Energy at 298.15K	-529.523760
HF Energy	-529.520052
Nuclear repulsion energy	430.312541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3120	0.27
2	A₁	3128	3099	3.61
3	A₁	1610	1595	0.35
4	A₁	1499	1486	199.24
5	A₁	1287	1276	79.00
6	A₁	1211	1200	23.12
7	A₁	1051	1041	11.71
8	A₁	808	801	12.26
9	A₁	682	676	21.76
10	A₁	467	463	0.09
11	A₁	294	291	1.14
12	A₂	840	832	0.00
13	A₂	561	556	0.00
14	A₂	245	243	0.00
15	B₁	910	901	0.51
16	B₁	736	729	70.25
17	B₁	651	645	3.68
18	B₁	530	525	0.13
19	B₁	295	292	0.14
20	B₁	146	145	0.13
21	B₂	3142	3113	1.20
22	B₂	1605	1591	70.10
23	B₂	1466	1453	83.33
24	B₂	1353	1341	0.46
25	B₂	1226	1215	38.69
26	B₂	1138	1128	1.40
27	B₂	1007	998	132.75
28	B₂	561	556	2.40
29	B₂	491	486	1.77
30	B₂	263	260	0.04

Atom	y (Å)	z (Å)
C1	0.000	0.728
C2	1.208	0.016
C3	-1.208	0.016
C4	1.217	-1.379
C5	-1.217	-1.379
C6	0.000	-2.071
F7	0.000	2.068
F8	2.358	0.709
F9	-2.358	0.709
H10	2.176	-1.898
H11	-2.176	-1.898
H12	0.000	-3.162

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4018	1.4018	2.4334	2.4334	2.7993	1.3399	2.3579	2.3579	3.4104	3.4104	3.8901
C2	1.4018		2.4151	1.3954	2.7972	2.4115	2.3808	1.3431	3.6322	2.1453	3.8872	3.3998
C3	1.4018	2.4151		2.7972	1.3954	2.4115	2.3808	3.6322	1.3431	3.8872	2.1453	3.3998
C4	2.4334	1.3954	2.7972		2.4336	1.3998	3.6557	2.3801	4.1402	1.0903	3.4319	2.1584
C5	2.4334	2.7972	1.3954	2.4336		1.3998	3.6557	4.1402	2.3801	3.4319	1.0903	2.1584
C6	2.7993	2.4115	2.4115	1.3998	1.3998		4.1392	3.6458	3.6458	2.1825	2.1825	1.0908
F7	1.3399	2.3808	2.3808	3.6557	3.6557	4.1392		2.7211	2.7211	4.5237	4.5237	5.2300
F8	2.3579	1.3431	3.6322	2.3801	4.1402	3.6458	2.7211		4.7156	2.6142	5.2300	4.5330
F9	2.3579	3.6322	1.3431	4.1402	2.3801	3.6458	2.7211	4.7156		5.2300	2.6142	4.5330
H10	3.4104	2.1453	3.8872	1.0903	3.4319	2.1825	4.5237	2.6142	5.2300		4.3512	2.5160
H11	3.4104	3.8872	2.1453	3.4319	1.0903	2.1825	4.5237	5.2300	2.6142	4.3512		2.5160
H12	3.8901	3.3998	3.3998	2.1584	2.1584	1.0908	5.2300	4.5330	4.5330	2.5160	2.5160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.904	C1	C2	F8	118.394
C1	C3	C5	120.904	C1	C3	F9	118.394
C2	C1	C3	118.954	C2	C1	F7	120.523
C2	C4	C6	119.245	C2	C4	H10	118.808
C3	C1	F7	120.523	C3	C5	C6	119.245
C3	C5	H11	118.808	C4	C2	F8	120.702
C4	C6	C5	120.748	C4	C6	H12	119.626
C5	C3	F9	120.702	C5	C6	H12	119.626
C6	C4	H10	121.947	C6	C5	H11	121.947

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

using model chemistry: PBEPBE/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	0.140
2	C	0.185
3	C	0.185
4	C	-0.122
5	C	-0.122
6	C	-0.093
7	F	-0.168
8	F	-0.180
9	F	-0.180
10	H	0.121
11	H	0.121
12	H	0.114

<r²>	291.658
(<r²>)^1/2	17.078

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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