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	hartrees
Energy at 0K	-529.473062
Energy at 298.15K	-529.477070
HF Energy	-529.473062
Nuclear repulsion energy	433.155096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	3128	0.01
2	A₁	3230	3107	2.89
3	A₁	1700	1635	0.00
4	A₁	1583	1523	229.99
5	A₁	1349	1298	54.51
6	A₁	1278	1229	34.78
7	A₁	1082	1041	10.11
8	A₁	836	804	13.95
9	A₁	712	685	23.12
10	A₁	483	464	0.10
11	A₁	304	292	1.26
12	A₂	896	862	0.00
13	A₂	600	577	0.00
14	A₂	258	248	0.00
15	B₁	974	936	1.40
16	B₁	790	760	51.90
17	B₁	721	694	13.31
18	B₁	559	537	0.07
19	B₁	316	304	0.01
20	B₁	155	149	0.16
21	B₂	3246	3122	0.46
22	B₂	1697	1632	82.48
23	B₂	1533	1474	89.45
24	B₂	1396	1343	0.25
25	B₂	1272	1223	38.66
26	B₂	1162	1117	3.75
27	B₂	1054	1014	127.71
28	B₂	582	560	2.27
29	B₂	507	488	1.62
30	B₂	269	259	0.06

Atom	y (Å)	z (Å)
C1	0.000	0.725
C2	1.201	0.017
C3	-1.201	0.017
C4	1.212	-1.372
C5	-1.212	-1.372
C6	0.000	-2.061
F7	0.000	2.055
F8	2.342	0.706
F9	-2.342	0.706
H10	2.172	-1.890
H11	-2.172	-1.890
H12	0.000	-3.153

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3935	1.3935	2.4216	2.4216	2.7862	1.3302	2.3418	2.3418	3.3989	3.3989	3.8776
C2	1.3935		2.4011	1.3891	2.7838	2.4005	2.3650	1.3330	3.6086	2.1401	3.8742	3.3899
C3	1.3935	2.4011		2.7838	1.3891	2.4005	2.3650	3.6086	1.3330	3.8742	2.1401	3.3899
C4	2.4216	1.3891	2.7838		2.4238	1.3944	3.6346	2.3651	4.1165	1.0907	3.4231	2.1543
C5	2.4216	2.7838	1.3891	2.4238		1.3944	3.6346	4.1165	2.3651	3.4231	1.0907	2.1543
C6	2.7862	2.4005	2.4005	1.3944	1.3944		4.1163	3.6253	3.6253	2.1786	2.1786	1.0914
F7	1.3302	2.3650	2.3650	3.6346	3.6346	4.1163		2.7024	2.7024	4.5030	4.5030	5.2078
F8	2.3418	1.3330	3.6086	2.3651	4.1165	3.6253	2.7024		4.6834	2.6014	5.2068	4.5139
F9	2.3418	3.6086	1.3330	4.1165	2.3651	3.6253	2.7024	4.6834		5.2068	2.6014	4.5139
H10	3.3989	2.1401	3.8742	1.0907	3.4231	2.1786	4.5030	2.6014	5.2068		4.3436	2.5124
H11	3.3989	3.8742	2.1401	3.4231	1.0907	2.1786	4.5030	5.2068	2.6014	4.3436		2.5124
H12	3.8776	3.3899	3.3899	2.1543	2.1543	1.0914	5.2078	4.5139	4.5139	2.5124	2.5124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.980	C1	C2	F8	118.376
C1	C3	C5	120.980	C1	C3	F9	118.376
C2	C1	C3	118.980	C2	C1	F7	120.510
C2	C4	C6	119.175	C2	C4	H10	118.822
C3	C1	F7	120.510	C3	C5	C6	119.175
C3	C5	H11	118.822	C4	C2	F8	120.644
C4	C6	C5	120.712	C4	C6	H12	119.644
C5	C3	F9	120.644	C5	C6	H12	119.644
C6	C4	H10	122.004	C6	C5	H11	122.004

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

using model chemistry: HSEh1PBE/cc-pVDZ

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	0.126
2	C	0.137
3	C	0.137
4	C	-0.025
5	C	-0.025
6	C	0.019
7	F	-0.144
8	F	-0.154
9	F	-0.154
10	H	0.030
11	H	0.030
12	H	0.022

<r²>	288.006
(<r²>)^1/2	16.971

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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