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	hartrees
Energy at 0K	-529.638497
Energy at 298.15K	-529.642373
HF Energy	-529.180155
Nuclear repulsion energy	432.558139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3239	3239	1.42
2	A₁	3218	3218	4.19
3	A₁	1666	1666	0.40
4	A₁	1558	1558	200.87
5	A₁	1335	1335	78.69
6	A₁	1257	1257	24.22
7	A₁	1085	1085	12.31
8	A₁	838	838	12.97
9	A₁	700	700	24.33
10	A₁	485	485	0.10
11	A₁	304	304	1.57
12	A₂	871	871	0.00
13	A₂	582	582	0.00
14	A₂	254	254	0.00
15	B₁	919	919	0.54
16	B₁	768	768	83.48
17	B₁	647	647	1.36
18	B₁	535	535	0.15
19	B₁	308	308	0.02
20	B₁	153	153	0.18
21	B₂	3233	3233	2.31
22	B₂	1664	1664	73.80
23	B₂	1523	1523	83.54
24	B₂	1362	1362	0.22
25	B₂	1278	1278	41.47
26	B₂	1188	1188	2.42
27	B₂	1038	1038	136.87
28	B₂	581	581	3.07
29	B₂	506	506	1.48
30	B₂	275	275	0.07

Atom	y (Å)	z (Å)
C1	0.000	0.724
C2	1.201	0.017
C3	-1.201	0.017
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	-1.888
H11	-2.165	-1.888
H12	0.000	-3.147

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3936	1.3936	2.4220	2.4220	2.7870	1.3338	2.3459	2.3459	3.3924	3.3924	3.8703
C2	1.3936		2.4016	1.3895	2.7848	2.4016	2.3680	1.3370	3.6132	2.1348	3.8673	3.3834
C3	1.3936	2.4016		2.7848	1.3895	2.4016	2.3680	3.6132	1.3370	3.8673	2.1348	3.3834
C4	2.4220	1.3895	2.7848		2.4251	1.3953	3.6383	2.3684	4.1216	1.0828	3.4166	2.1485
C5	2.4220	2.7848	1.3895	2.4251		1.3953	3.6383	4.1216	2.3684	3.4166	1.0828	2.1485
C6	2.7870	2.4016	2.4016	1.3953	1.3953		4.1208	3.6299	3.6299	2.1720	2.1720	1.0833
F7	1.3338	2.3680	2.3680	3.6383	3.6383	4.1208		2.7069	2.7069	4.5005	4.5005	5.2040
F8	2.3459	1.3370	3.6132	2.3684	4.1216	3.6299	2.7069		4.6917	2.6012	5.2039	4.5112
F9	2.3459	3.6132	1.3370	4.1216	2.3684	3.6299	2.7069	4.6917		5.2039	2.6012	4.5112
H10	3.3924	2.1348	3.8673	1.0828	3.4166	2.1720	4.5005	2.6012	5.2039		4.3299	2.5042
H11	3.3924	3.8673	2.1348	3.4166	1.0828	2.1720	4.5005	5.2039	2.6012	4.3299		2.5042
H12	3.8703	3.3834	3.3834	2.1485	2.1485	1.0833	5.2040	4.5112	4.5112	2.5042	2.5042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.978	C1	C2	F8	118.425
C1	C3	C5	120.978	C1	C3	F9	118.425
C2	C1	C3	119.013	C2	C1	F7	120.493
C2	C4	C6	119.173	C2	C4	H10	118.896
C3	C1	F7	120.493	C3	C5	C6	119.173
C3	C5	H11	118.896	C4	C2	F8	120.597
C4	C6	C5	120.686	C4	C6	H12	119.657
C5	C3	F9	120.597	C5	C6	H12	119.657
C6	C4	H10	121.931	C6	C5	H11	121.931

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	0.184
2	C	0.261
3	C	0.261
4	C	-0.275
5	C	-0.275
6	C	-0.196
7	F	-0.205
8	F	-0.220
9	F	-0.220
10	H	0.232
11	H	0.232
12	H	0.221

<r²>	289.237
(<r²>)^1/2	17.007

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)