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	hartrees
Energy at 0K	-529.460554
Energy at 298.15K	-529.464349
HF Energy	-529.044476
Nuclear repulsion energy	431.972448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3262	3097	0.63
2	A₁	3241	3076	4.17
3	A₁	1683	1597	0.12
4	A₁	1578	1497	189.88
5	A₁	1353	1284	59.77
6	A₁	1278	1213	25.61
7	A₁	1094	1038	10.02
8	A₁	843	800	11.37
9	A₁	705	669	20.96
10	A₁	485	460	0.06
11	A₁	301	286	1.52
12	A₂	869	825	0.00
13	A₂	567	538	0.00
14	A₂	256	243	0.00
15	B₁	931	884	0.38
16	B₁	767	728	67.61
17	B₁	587	558	0.08
18	B₁	536	508	0.28
19	B₁	304	289	0.08
20	B₁	154	147	0.18
21	B₂	3258	3092	1.41
22	B₂	1681	1595	72.45
23	B₂	1538	1460	77.80
24	B₂	1380	1310	0.12
25	B₂	1291	1226	41.00
26	B₂	1196	1135	1.91
27	B₂	1052	998	115.06
28	B₂	581	551	2.97
29	B₂	505	480	1.07
30	B₂	267	254	0.08

Atom	y (Å)	z (Å)
C1	0.000	0.724
C2	1.202	0.015
C3	-1.202	0.015
C4	1.214	-1.376
C5	-1.214	-1.376
C6	0.000	-2.066
F7	0.000	2.061
F8	2.349	0.709
F9	-2.349	0.709
H10	2.168	-1.892
H11	-2.168	-1.892
H12	0.000	-3.151

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3950	1.3950	2.4255	2.4255	2.7900	1.3376	2.3486	2.3486	3.3967	3.3967	3.8744
C2	1.3950		2.4039	1.3915	2.7884	2.4039	2.3727	1.3402	3.6177	2.1376	3.8718	3.3867
C3	1.3950	2.4039		2.7884	1.3915	2.4039	2.3727	3.6177	1.3402	3.8718	2.1376	3.3867
C4	2.4255	1.3915	2.7884		2.4289	1.3970	3.6454	2.3738	4.1284	1.0837	3.4212	2.1506
C5	2.4255	2.7884	1.3915	2.4289		1.3970	3.6454	4.1284	2.3738	3.4212	1.0837	2.1506
C6	2.7900	2.4039	2.4039	1.3970	1.3970		4.1276	3.6360	3.6360	2.1747	2.1747	1.0844
F7	1.3376	2.3727	2.3727	3.6454	3.6454	4.1276		2.7098	2.7098	4.5081	4.5081	5.2120
F8	2.3486	1.3402	3.6177	2.3738	4.1284	3.6360	2.7098		4.6971	2.6073	5.2117	4.5185
F9	2.3486	3.6177	1.3402	4.1284	2.3738	3.6360	2.7098	4.6971		5.2117	2.6073	4.5185
H10	3.3967	2.1376	3.8718	1.0837	3.4212	2.1747	4.5081	2.6073	5.2117		4.3353	2.5069
H11	3.3967	3.8718	2.1376	3.4212	1.0837	2.1747	4.5081	5.2117	2.6073	4.3353		2.5069
H12	3.8744	3.3867	3.3867	2.1506	2.1506	1.0844	5.2120	4.5185	4.5185	2.5069	2.5069

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.019	C1	C2	F8	118.313
C1	C3	C5	121.019	C1	C3	F9	118.313
C2	C1	C3	118.991	C2	C1	F7	120.504
C2	C4	C6	119.105	C2	C4	H10	118.926
C3	C1	F7	120.504	C3	C5	C6	119.105
C3	C5	H11	118.926	C4	C2	F8	120.668
C4	C6	C5	120.762	C4	C6	H12	119.619
C5	C3	F9	120.668	C5	C6	H12	119.619
C6	C4	H10	121.969	C6	C5	H11	121.969

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

using model chemistry: B2PLYP/6-31G*

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	0.251
2	C	0.335
3	C	0.335
4	C	-0.222
5	C	-0.222
6	C	-0.147
7	F	-0.279
8	F	-0.291
9	F	-0.291
10	H	0.180
11	H	0.180
12	H	0.171

<r²>	289.253
(<r²>)^1/2	17.007

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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