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	hartrees
Energy at 0K	-529.672352
Energy at 298.15K	-529.676069
HF Energy	-529.672352
Nuclear repulsion energy	429.248043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3123	0.93
2	A₁	3156	3102	5.27
3	A₁	1614	1586	0.02
4	A₁	1507	1481	196.25
5	A₁	1292	1270	105.12
6	A₁	1211	1191	21.02
7	A₁	1062	1044	12.54
8	A₁	817	803	12.19
9	A₁	681	670	25.04
10	A₁	471	463	0.14
11	A₁	298	293	1.20
12	A₂	850	835	0.00
13	A₂	554	545	0.00
14	A₂	243	239	0.00
15	B₁	926	910	0.91
16	B₁	744	732	69.06
17	B₁	662	651	8.72
18	B₁	531	522	0.12
19	B₁	291	286	0.04
20	B₁	146	144	0.22
21	B₂	3173	3118	2.82
22	B₂	1609	1581	79.60
23	B₂	1477	1451	87.25
24	B₂	1351	1327	0.58
25	B₂	1237	1216	45.96
26	B₂	1158	1138	2.74
27	B₂	1002	985	150.78
28	B₂	566	556	3.05
29	B₂	494	485	2.30
30	B₂	272	268	0.02

Atom	y (Å)	z (Å)
C1	0.000	0.728
C2	1.206	0.013
C3	-1.206	0.013
C4	1.220	-1.382
C5	-1.220	-1.382
C6	0.000	-2.073
F7	0.000	2.077
F8	2.368	0.709
F9	-2.368	0.709
H10	2.176	-1.901
H11	-2.176	-1.901
H12	0.000	-3.162

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4017	1.4017	2.4378	2.4378	2.8019	1.3488	2.3682	2.3682	3.4130	3.4130	3.8902
C2	1.4017		2.4112	1.3956	2.7984	2.4101	2.3901	1.3548	3.6408	2.1464	3.8858	3.3964
C3	1.4017	2.4112		2.7984	1.3956	2.4101	2.3901	3.6408	1.3548	3.8858	2.1464	3.3964
C4	2.4378	1.3956	2.7984		2.4400	1.4022	3.6682	2.3858	4.1531	1.0877	3.4352	2.1577
C5	2.4378	2.7984	1.3956	2.4400		1.4022	3.6682	4.1531	2.3858	3.4352	1.0877	2.1577
C6	2.8019	2.4101	2.4101	1.4022	1.4022		4.1507	3.6539	3.6539	2.1826	2.1826	1.0884
F7	1.3488	2.3901	2.3901	3.6682	3.6682	4.1507		2.7348	2.7348	4.5345	4.5345	5.2390
F8	2.3682	1.3548	3.6408	2.3858	4.1531	3.6539	2.7348		4.7362	2.6175	5.2403	4.5379
F9	2.3682	3.6408	1.3548	4.1531	2.3858	3.6539	2.7348	4.7362		5.2403	2.6175	4.5379
H10	3.4130	2.1464	3.8858	1.0877	3.4352	2.1826	4.5345	2.6175	5.2403		4.3516	2.5146
H11	3.4130	3.8858	2.1464	3.4352	1.0877	2.1826	4.5345	5.2403	2.6175	4.3516		2.5146
H12	3.8902	3.3964	3.3964	2.1577	2.1577	1.0884	5.2390	4.5379	4.5379	2.5146	2.5146

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.999	C1	C2	F8	118.548
C1	C3	C5	120.999	C1	C3	F9	118.548
C2	C1	C3	118.866	C2	C1	F7	120.567
C2	C4	C6	119.140	C2	C4	H10	119.009
C3	C1	F7	120.567	C3	C5	C6	119.140
C3	C5	H11	119.009	C4	C2	F8	120.453
C4	C6	C5	120.856	C4	C6	H12	119.572
C5	C3	F9	120.453	C5	C6	H12	119.572
C6	C4	H10	121.851	C6	C5	H11	121.851

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

using model chemistry: B97D3/6-31+G**

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	0.192
2	C	0.184
3	C	0.184
4	C	0.034
5	C	0.034
6	C	-0.169
7	F	-0.308
8	F	-0.311
9	F	-0.311
10	H	0.159
11	H	0.159
12	H	0.152

<r²>	293.489
(<r²>)^1/2	17.132

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

using model chemistry: B97D3/6-31+G**

States and conformations

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