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	hartrees
Energy at 0K	-530.085930
Energy at 298.15K	-530.089867
HF Energy	-530.085930
Nuclear repulsion energy	432.556388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3212	3106	0.40
2	A₁	3191	3085	3.76
3	A₁	1655	1600	0.38
4	A₁	1545	1493	200.64
5	A₁	1324	1280	83.55
6	A₁	1248	1206	26.69
7	A₁	1079	1044	11.88
8	A₁	835	807	13.19
9	A₁	699	676	25.28
10	A₁	484	468	0.10
11	A₁	304	294	1.44
12	A₂	886	856	0.00
13	A₂	584	565	0.00
14	A₂	255	246	0.00
15	B₁	958	926	0.64
16	B₁	775	749	71.41
17	B₁	689	666	5.15
18	B₁	549	531	0.08
19	B₁	307	297	0.00
20	B₁	153	147	0.20
21	B₂	3206	3100	1.25
22	B₂	1651	1596	73.06
23	B₂	1512	1461	83.19
24	B₂	1335	1291	0.24
25	B₂	1267	1225	41.82
26	B₂	1176	1137	2.18
27	B₂	1033	999	142.05
28	B₂	580	561	3.21
29	B₂	506	489	1.79
30	B₂	274	265	0.06

Atom	y (Å)	z (Å)
C1	0.000	0.723
C2	1.200	0.016
C3	-1.200	0.016
C4	1.211	-1.372
C5	-1.211	-1.372
C6	0.000	-2.062
F7	0.000	2.058
F8	2.347	0.706
F9	-2.347	0.706
H10	2.163	-1.887
H11	-2.163	-1.887
H12	0.000	-3.145

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3932	1.3932	2.4203	2.4203	2.7848	1.3349	2.3469	2.3469	3.3902	3.3902	3.8677
C2	1.3932		2.4006	1.3882	2.7825	2.3993	2.3688	1.3381	3.6136	2.1328	3.8646	3.3807
C3	1.3932	2.4006		2.7825	1.3882	2.3993	2.3688	3.6136	1.3381	3.8646	2.1328	3.3807
C4	2.4203	1.3882	2.7825		2.4223	1.3936	3.6379	2.3683	4.1204	1.0824	3.4134	2.1465
C5	2.4203	2.7825	1.3882	2.4223		1.3936	3.6379	4.1204	2.3683	3.4134	1.0824	2.1465
C6	2.7848	2.3993	2.3993	1.3936	1.3936		4.1197	3.6286	3.6286	2.1703	2.1703	1.0829
F7	1.3349	2.3688	2.3688	3.6379	3.6379	4.1197		2.7085	2.7085	4.4994	4.4994	5.2026
F8	2.3469	1.3381	3.6136	2.3683	4.1204	3.6286	2.7085		4.6936	2.5996	5.2023	4.5092
F9	2.3469	3.6136	1.3381	4.1204	2.3683	3.6286	2.7085	4.6936		5.2023	2.5996	4.5092
H10	3.3902	2.1328	3.8646	1.0824	3.4134	2.1703	4.4994	2.5996	5.2023		4.3265	2.5021
H11	3.3902	3.8646	2.1328	3.4134	1.0824	2.1703	4.4994	5.2023	2.5996	4.3265		2.5021
H12	3.8677	3.3807	3.3807	2.1465	2.1465	1.0829	5.2026	4.5092	4.5092	2.5021	2.5021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.958	C1	C2	F8	118.450
C1	C3	C5	120.958	C1	C3	F9	118.450
C2	C1	C3	118.982	C2	C1	F7	120.509
C2	C4	C6	119.197	C2	C4	H10	118.853
C3	C1	F7	120.509	C3	C5	C6	119.197
C3	C5	H11	118.853	C4	C2	F8	120.592
C4	C6	C5	120.708	C4	C6	H12	119.646
C5	C3	F9	120.592	C5	C6	H12	119.646
C6	C4	H10	121.951	C6	C5	H11	121.951

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

using model chemistry: B3LYP/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	0.169
2	C	0.211
3	C	0.211
4	C	-0.119
5	C	-0.119
6	C	-0.087
7	F	-0.199
8	F	-0.212
9	F	-0.212
10	H	0.121
11	H	0.121
12	H	0.114

<r²>	289.155
(<r²>)^1/2	17.005

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

using model chemistry: B3LYP/6-311G**

States and conformations

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