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	hartrees
Energy at 0K	-529.648737
Energy at 298.15K	-529.652634
HF Energy	-529.185635
Nuclear repulsion energy	432.603329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	3238	0.36
2	A₁	3216	3216	3.39
3	A₁	1664	1664	0.11
4	A₁	1555	1555	204.55
5	A₁	1332	1332	75.74
6	A₁	1255	1255	25.50
7	A₁	1081	1081	11.64
8	A₁	835	835	12.85
9	A₁	700	700	23.96
10	A₁	484	484	0.10
11	A₁	304	304	1.56
12	A₂	876	876	0.00
13	A₂	582	582	0.00
14	A₂	254	254	0.00
15	B₁	934	934	0.41
16	B₁	769	769	76.90
17	B₁	641	641	0.83
18	B₁	532	532	0.13
19	B₁	308	308	0.01
20	B₁	152	152	0.19
21	B₂	3232	3232	0.86
22	B₂	1661	1661	75.63
23	B₂	1518	1518	82.65
24	B₂	1361	1361	0.16
25	B₂	1273	1273	41.84
26	B₂	1179	1179	2.28
27	B₂	1038	1038	135.12
28	B₂	580	580	3.08
29	B₂	505	505	1.48
30	B₂	275	275	0.07

Atom	y (Å)	z (Å)
C1	0.000	0.724
C2	1.201	0.016
C3	-1.201	0.016
C4	1.213	-1.373
C5	-1.213	-1.373
C6	0.000	-2.063
F7	0.000	2.057
F8	2.346	0.707
F9	-2.346	0.707
H10	2.165	-1.887
H11	-2.165	-1.887
H12	0.000	-3.146

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3936	1.3936	2.4219	2.4219	2.7868	1.3337	2.3456	2.3456	3.3912	3.3912	3.8692
C2	1.3936		2.4015	1.3893	2.7846	2.4013	2.3679	1.3369	3.6129	2.1334	3.8662	3.3823
C3	1.3936	2.4015		2.7846	1.3893	2.4013	2.3679	3.6129	1.3369	3.8662	2.1334	3.3823
C4	2.4219	1.3893	2.7846		2.4250	1.3952	3.6382	2.3683	4.1213	1.0819	3.4160	2.1477
C5	2.4219	2.7846	1.3893	2.4250		1.3952	3.6382	4.1213	2.3683	3.4160	1.0819	2.1477
C6	2.7868	2.4013	2.4013	1.3952	1.3952		4.1204	3.6296	3.6296	2.1718	2.1718	1.0825
F7	1.3337	2.3679	2.3679	3.6382	3.6382	4.1204		2.7065	2.7065	4.4991	4.4991	5.2029
F8	2.3456	1.3369	3.6129	2.3683	4.1213	3.6296	2.7065		4.6910	2.6000	5.2027	4.5103
F9	2.3456	3.6129	1.3369	4.1213	2.3683	3.6296	2.7065	4.6910		5.2027	2.6000	4.5103
H10	3.3912	2.1334	3.8662	1.0819	3.4160	2.1718	4.4991	2.6000	5.2027		4.3292	2.5040
H11	3.3912	3.8662	2.1334	3.4160	1.0819	2.1718	4.4991	5.2027	2.6000	4.3292		2.5040
H12	3.8692	3.3823	3.3823	2.1477	2.1477	1.0825	5.2029	4.5103	4.5103	2.5040	2.5040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.984	C1	C2	F8	118.406
C1	C3	C5	120.984	C1	C3	F9	118.406
C2	C1	C3	119.002	C2	C1	F7	120.499
C2	C4	C6	119.166	C2	C4	H10	118.845
C3	C1	F7	120.499	C3	C5	C6	119.166
C3	C5	H11	118.845	C4	C2	F8	120.610
C4	C6	C5	120.698	C4	C6	H12	119.651
C5	C3	F9	120.610	C5	C6	H12	119.651
C6	C4	H10	121.989	C6	C5	H11	121.989

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

using model chemistry: B2PLYP/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	0.175
2	C	0.221
3	C	0.221
4	C	-0.126
5	C	-0.126
6	C	-0.088
7	F	-0.205
8	F	-0.217
9	F	-0.217
10	H	0.123
11	H	0.123
12	H	0.115

<r²>	289.211
(<r²>)^1/2	17.006

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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