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	hartrees
Energy at 0K	-529.470994
Energy at 298.15K	-529.474810
HF Energy	-529.049582
Nuclear repulsion energy	432.032144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3268	3268	0.49
2	A₁	3246	3246	3.90
3	A₁	1682	1682	0.08
4	A₁	1576	1576	191.40
5	A₁	1351	1351	57.97
6	A₁	1277	1277	27.17
7	A₁	1090	1090	9.43
8	A₁	841	841	11.22
9	A₁	705	705	20.77
10	A₁	485	485	0.06
11	A₁	301	301	1.51
12	A₂	871	871	0.00
13	A₂	566	566	0.00
14	A₂	256	256	0.00
15	B₁	938	938	0.38
16	B₁	767	767	64.20
17	B₁	582	582	0.12
18	B₁	535	535	0.28
19	B₁	304	304	0.10
20	B₁	154	154	0.18
21	B₂	3263	3263	1.13
22	B₂	1680	1680	73.48
23	B₂	1536	1536	77.31
24	B₂	1380	1380	0.13
25	B₂	1288	1288	41.13
26	B₂	1189	1189	1.76
27	B₂	1051	1051	114.05
28	B₂	580	580	2.99
29	B₂	505	505	1.07
30	B₂	267	267	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	2.348	0.709
F9	-2.348	0.709
H10	2.166	-1.890
H11	-2.166	-1.890
H12	0.000	-3.149

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3950	1.3950	2.4253	2.4253	2.7896	1.3375	2.3485	2.3485	3.3947	3.3947	3.8722
C2	1.3950		2.4038	1.3913	2.7880	2.4035	2.3727	1.3401	3.6176	2.1356	3.8697	3.3846
C3	1.3950	2.4038		2.7880	1.3913	2.4035	2.3727	3.6176	1.3401	3.8697	2.1356	3.3846
C4	2.4253	1.3913	2.7880		2.4284	1.3966	3.6451	2.3736	4.1279	1.0819	3.4191	2.1487
C5	2.4253	2.7880	1.3913	2.4284		1.3966	3.6451	4.1279	2.3736	3.4191	1.0819	2.1487
C6	2.7896	2.4035	2.4035	1.3966	1.3966		4.1271	3.6355	3.6355	2.1731	2.1731	1.0826
F7	1.3375	2.3727	2.3727	3.6451	3.6451	4.1271		2.7098	2.7098	4.5061	4.5061	5.2097
F8	2.3485	1.3401	3.6176	2.3736	4.1279	3.6355	2.7098		4.6970	2.6058	5.2094	4.5164
F9	2.3485	3.6176	1.3401	4.1279	2.3736	3.6355	2.7098	4.6970		5.2094	2.6058	4.5164
H10	3.3947	2.1356	3.8697	1.0819	3.4191	2.1731	4.5061	2.6058	5.2094		4.3320	2.5050
H11	3.3947	3.8697	2.1356	3.4191	1.0819	2.1731	4.5061	5.2094	2.6058	4.3320		2.5050
H12	3.8722	3.3846	3.3846	2.1487	2.1487	1.0826	5.2097	4.5164	4.5164	2.5050	2.5050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.014	C1	C2	F8	118.315
C1	C3	C5	121.014	C1	C3	F9	118.315
C2	C1	C3	118.984	C2	C1	F7	120.508
C2	C4	C6	119.109	C2	C4	H10	118.897
C3	C1	F7	120.508	C3	C5	C6	119.109
C3	C5	H11	118.897	C4	C2	F8	120.671
C4	C6	C5	120.770	C4	C6	H12	119.615
C5	C3	F9	120.671	C5	C6	H12	119.615
C6	C4	H10	121.994	C6	C5	H11	121.994

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	0.252
2	C	0.321
3	C	0.321
4	C	-0.160
5	C	-0.160
6	C	-0.102
7	F	-0.279
8	F	-0.291
9	F	-0.291
10	H	0.132
11	H	0.132
12	H	0.123

<r²>	289.208
(<r²>)^1/2	17.006

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)