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	hartrees
Energy at 0K	-530.037600
Energy at 298.15K	-530.041345
HF Energy	-530.037600
Nuclear repulsion energy	429.412016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3134	3125	0.88
2	A₁	3113	3104	4.26
3	A₁	1581	1576	0.75
4	A₁	1480	1476	165.84
5	A₁	1273	1270	103.62
6	A₁	1196	1193	19.32
7	A₁	1052	1048	11.36
8	A₁	815	813	11.00
9	A₁	674	672	22.63
10	A₁	470	468	0.09
11	A₁	294	294	1.04
12	A₂	856	853	0.00
13	A₂	558	556	0.00
14	A₂	245	245	0.00
15	B₁	929	926	0.68
16	B₁	751	749	56.21
17	B₁	673	671	7.95
18	B₁	536	535	0.07
19	B₁	290	289	0.05
20	B₁	147	146	0.17
21	B₂	3128	3119	2.21
22	B₂	1578	1573	61.84
23	B₂	1462	1457	74.49
24	B₂	1307	1303	0.31
25	B₂	1227	1223	42.85
26	B₂	1152	1149	1.48
27	B₂	991	988	135.16
28	B₂	562	560	3.39
29	B₂	491	490	2.11
30	B₂	268	267	0.03

Atom	y (Å)	z (Å)
C1	0.000	0.728
C2	1.208	0.015
C3	-1.208	0.015
C4	1.217	-1.381
C5	-1.217	-1.381
C6	0.000	-2.072
F7	0.000	2.072
F8	2.364	0.709
F9	-2.364	0.709
H10	2.171	-1.900
H11	-2.171	-1.900
H12	0.000	-3.159

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4025	1.4025	2.4343	2.4343	2.7999	1.3447	2.3643	2.3643	3.4085	3.4085	3.8864
C2	1.4025		2.4162	1.3958	2.7982	2.4119	2.3856	1.3482	3.6390	2.1437	3.8841	3.3962
C3	1.4025	2.4162		2.7982	1.3958	2.4119	2.3856	3.6390	1.3482	3.8841	2.1437	3.3962
C4	2.4343	1.3958	2.7982		2.4344	1.4000	3.6611	2.3835	4.1463	1.0861	3.4278	2.1549
C5	2.4343	2.7982	1.3958	2.4344		1.4000	3.6611	4.1463	2.3835	3.4278	1.0861	2.1549
C6	2.7999	2.4119	2.4119	1.4000	1.4000		4.1446	3.6501	3.6501	2.1778	2.1778	1.0865
F7	1.3447	2.3856	2.3856	3.6611	3.6611	4.1446		2.7293	2.7293	4.5269	4.5269	5.2311
F8	2.3643	1.3482	3.6390	2.3835	4.1463	3.6501	2.7293		4.7285	2.6159	5.2320	4.5329
F9	2.3643	3.6390	1.3482	4.1463	2.3835	3.6501	2.7293	4.7285		5.2320	2.6159	4.5329
H10	3.4085	2.1437	3.8841	1.0861	3.4278	2.1778	4.5269	2.6159	5.2320		4.3420	2.5096
H11	3.4085	3.8841	2.1437	3.4278	1.0861	2.1778	4.5269	5.2320	2.6159	4.3420		2.5096
H12	3.8864	3.3962	3.3962	2.1549	2.1549	1.0865	5.2311	4.5329	4.5329	2.5096	2.5096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.901	C1	C2	F8	118.515
C1	C3	C5	120.901	C1	C3	F9	118.515
C2	C1	C3	118.944	C2	C1	F7	120.528
C2	C4	C6	119.236	C2	C4	H10	118.945
C3	C1	F7	120.528	C3	C5	C6	119.236
C3	C5	H11	118.945	C4	C2	F8	120.584
C4	C6	C5	120.782	C4	C6	H12	119.609
C5	C3	F9	120.584	C5	C6	H12	119.609
C6	C4	H10	121.819	C6	C5	H11	121.819

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

using model chemistry: BLYP/cc-pVTZ

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	0.125
2	C	0.197
3	C	0.197
4	C	-0.163
5	C	-0.163
6	C	-0.088
7	F	-0.136
8	F	-0.149
9	F	-0.149
10	H	0.111
11	H	0.111
12	H	0.106

<r²>	293.127
(<r²>)^1/2	17.121

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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