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	hartrees
Energy at 0K	-526.513192
Energy at 298.15K	-526.517366
HF Energy	-526.513192
Nuclear repulsion energy	431.037433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3271	3139	0.16
2	A₁	3246	3115	1.91
3	A₁	1674	1607	8.81
4	A₁	1590	1527	136.89
5	A₁	1384	1328	19.96
6	A₁	1307	1255	19.03
7	A₁	1109	1064	10.19
8	A₁	868	833	7.71
9	A₁	712	684	16.35
10	A₁	497	477	0.06
11	A₁	298	286	1.68
12	A₂	970	931	0.00
13	A₂	637	612	0.00
14	A₂	269	258	0.00
15	B₁	1047	1005	6.74
16	B₁	859	825	54.00
17	B₁	787	756	54.90
18	B₁	591	567	0.01
19	B₁	340	326	0.07
20	B₁	161	155	0.19
21	B₂	3264	3133	0.01
22	B₂	1675	1608	62.85
23	B₂	1546	1484	54.16
24	B₂	1368	1313	0.25
25	B₂	1317	1264	21.54
26	B₂	1226	1177	0.34
27	B₂	1064	1021	74.90
28	B₂	584	560	2.38
29	B₂	512	492	0.31
30	B₂	267	256	0.12

Atom	y (Å)	z (Å)
C1	0.000	0.715
C2	1.202	0.013
C3	-1.202	0.013
C4	1.206	-1.374
C5	-1.206	-1.374
C6	0.000	-2.068
F7	0.000	2.068
F8	2.363	0.710
F9	-2.363	0.710
H10	2.156	-1.890
H11	-2.156	-1.890
H12	0.000	-3.152

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3917	1.3917	2.4121	2.4121	2.7831	1.3531	2.3631	2.3631	3.3818	3.3818	3.8667
C2	1.3917		2.4032	1.3868	2.7784	2.4030	2.3807	1.3548	3.6323	2.1290	3.8596	3.3850
C3	1.3917	2.4032		2.7784	1.3868	2.4030	2.3807	3.6323	1.3548	3.8596	2.1290	3.3850
C4	2.4121	1.3868	2.7784		2.4120	1.3915	3.6472	2.3839	4.1331	1.0814	3.4017	2.1482
C5	2.4121	2.7784	1.3868	2.4120		1.3915	3.6472	4.1331	2.3839	3.4017	1.0814	2.1482
C6	2.7831	2.4030	2.4030	1.3915	1.3915		4.1362	3.6475	3.6475	2.1637	2.1637	1.0835
F7	1.3531	2.3807	2.3807	3.6472	3.6472	4.1362		2.7254	2.7254	4.5074	4.5074	5.2197
F8	2.3631	1.3548	3.6323	2.3839	4.1331	3.6475	2.7254		4.7262	2.6086	5.2142	4.5276
F9	2.3631	3.6323	1.3548	4.1331	2.3839	3.6475	2.7254	4.7262		5.2142	2.6086	4.5276
H10	3.3818	2.1290	3.8596	1.0814	3.4017	2.1637	4.5074	2.6086	5.2142		4.3126	2.4982
H11	3.3818	3.8596	2.1290	3.4017	1.0814	2.1637	4.5074	5.2142	2.6086	4.3126		2.4982
H12	3.8667	3.3850	3.3850	2.1482	2.1482	1.0835	5.2197	4.5276	4.5276	2.4982	2.4982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.482	C1	C2	F8	118.717
C1	C3	C5	120.482	C1	C3	F9	118.717
C2	C1	C3	119.401	C2	C1	F7	120.299
C2	C4	C6	119.742	C2	C4	H10	118.690
C3	C1	F7	120.299	C3	C5	C6	119.742
C3	C5	H11	118.690	C4	C2	F8	120.801
C4	C6	C5	120.152	C4	C6	H12	119.924
C5	C3	F9	120.801	C5	C6	H12	119.924
C6	C4	H10	121.568	C6	C5	H11	121.568

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

using model chemistry: PBE1PBE/3-21G*

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	0.247
2	C	0.284
3	C	0.284
4	C	-0.258
5	C	-0.258
6	C	-0.225
7	F	-0.275
8	F	-0.284
9	F	-0.284
10	H	0.262
11	H	0.262
12	H	0.248

<r²>	290.668
(<r²>)^1/2	17.049

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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