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	hartrees
Energy at 0K	-526.937726
Energy at 298.15K	-526.941908
HF Energy	-526.937726
Nuclear repulsion energy	431.118501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3277	3111	0.10
2	A₁	3251	3087	1.99
3	A₁	1674	1590	9.25
4	A₁	1590	1509	133.81
5	A₁	1384	1315	22.00
6	A₁	1306	1240	18.87
7	A₁	1111	1055	10.30
8	A₁	870	826	7.78
9	A₁	712	676	16.72
10	A₁	498	473	0.06
11	A₁	299	284	1.70
12	A₂	973	924	0.00
13	A₂	638	606	0.00
14	A₂	270	256	0.00
15	B₁	1050	997	6.83
16	B₁	860	817	54.70
17	B₁	788	749	53.96
18	B₁	592	562	0.01
19	B₁	340	323	0.05
20	B₁	161	153	0.20
21	B₂	3270	3105	0.04
22	B₂	1675	1591	61.81
23	B₂	1548	1470	53.59
24	B₂	1365	1296	0.28
25	B₂	1318	1252	22.10
26	B₂	1230	1168	0.39
27	B₂	1063	1009	76.26
28	B₂	585	555	2.46
29	B₂	513	487	0.32
30	B₂	268	255	0.12

Atom	y (Å)	z (Å)
C1	0.000	0.715
C2	1.201	0.013
C3	-1.201	0.013
C4	1.205	-1.374
C5	-1.205	-1.374
C6	0.000	-2.067
F7	0.000	2.068
F8	2.363	0.709
F9	-2.363	0.709
H10	2.154	-1.889
H11	-2.154	-1.889
H12	0.000	-3.150

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3911	1.3911	2.4110	2.4110	2.7819	1.3533	2.3632	2.3632	3.3795	3.3795	3.8641
C2	1.3911		2.4019	1.3862	2.7770	2.4018	2.3804	1.3550	3.6316	2.1274	3.8568	3.3825
C3	1.3911	2.4019		2.7770	1.3862	2.4018	2.3804	3.6316	1.3550	3.8568	2.1274	3.3825
C4	2.4110	1.3862	2.7770		2.4107	1.3907	3.6464	2.3831	4.1319	1.0801	3.3990	2.1464
C5	2.4110	2.7770	1.3862	2.4107		1.3907	3.6464	4.1319	2.3831	3.3990	1.0801	2.1464
C6	2.7819	2.4018	2.4018	1.3907	1.3907		4.1352	3.6462	3.6462	2.1617	2.1617	1.0822
F7	1.3533	2.3804	2.3804	3.6464	3.6464	4.1352		2.7258	2.7258	4.5055	4.5055	5.2174
F8	2.3632	1.3550	3.6316	2.3831	4.1319	3.6462	2.7258		4.7263	2.6070	5.2116	4.5250
F9	2.3632	3.6316	1.3550	4.1319	2.3831	3.6462	2.7258	4.7263		5.2116	2.6070	4.5250
H10	3.3795	2.1274	3.8568	1.0801	3.3990	2.1617	4.5055	2.6070	5.2116		4.3087	2.4959
H11	3.3795	3.8568	2.1274	3.3990	1.0801	2.1617	4.5055	5.2116	2.6070	4.3087		2.4959
H12	3.8641	3.3825	3.3825	2.1464	2.1464	1.0822	5.2174	4.5250	4.5250	2.4959	2.4959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.487	C1	C2	F8	118.750
C1	C3	C5	120.487	C1	C3	F9	118.750
C2	C1	C3	119.387	C2	C1	F7	120.306
C2	C4	C6	119.745	C2	C4	H10	118.699
C3	C1	F7	120.306	C3	C5	C6	119.745
C3	C5	H11	118.699	C4	C2	F8	120.763
C4	C6	C5	120.150	C4	C6	H12	119.925
C5	C3	F9	120.763	C5	C6	H12	119.925
C6	C4	H10	121.556	C6	C5	H11	121.556

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

using model chemistry: mPW1PW91/3-21G*

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	0.249
2	C	0.286
3	C	0.286
4	C	-0.258
5	C	-0.258
6	C	-0.225
7	F	-0.277
8	F	-0.287
9	F	-0.287
10	H	0.262
11	H	0.262
12	H	0.247

<r²>	290.543
(<r²>)^1/2	17.045

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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