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	hartrees
Energy at 0K	-529.972322
Energy at 298.15K	-529.976288
HF Energy	-529.972322
Nuclear repulsion energy	431.410139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3223	3126	0.32
2	A₁	3201	3105	3.55
3	A₁	1669	1619	0.06
4	A₁	1556	1509	205.25
5	A₁	1330	1291	65.36
6	A₁	1258	1220	31.15
7	A₁	1076	1043	10.11
8	A₁	832	807	13.05
9	A₁	701	680	24.09
10	A₁	480	466	0.09
11	A₁	302	293	1.21
12	A₂	895	868	0.00
13	A₂	594	576	0.00
14	A₂	256	249	0.00
15	B₁	973	943	1.28
16	B₁	788	765	46.86
17	B₁	716	695	10.20
18	B₁	555	539	0.04
19	B₁	313	304	0.00
20	B₁	154	150	0.17
21	B₂	3217	3120	1.32
22	B₂	1666	1616	74.77
23	B₂	1515	1470	80.10
24	B₂	1361	1321	0.18
25	B₂	1264	1226	40.10
26	B₂	1161	1127	2.64
27	B₂	1038	1007	129.06
28	B₂	578	561	2.73
29	B₂	504	489	1.68
30	B₂	270	262	0.06

Atom	y (Å)	z (Å)
C1	0.000	0.727
C2	1.205	0.017
C3	-1.205	0.017
C4	1.216	-1.377
C5	-1.216	-1.377
C6	0.000	-2.069
F7	0.000	2.064
F8	2.352	0.708
F9	-2.352	0.708
H10	2.175	-1.895
H11	-2.175	-1.895
H12	0.000	-3.161

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3985	1.3985	2.4296	2.4296	2.7959	1.3366	2.3525	2.3525	3.4071	3.4071	3.8876
C2	1.3985		2.4099	1.3938	2.7932	2.4091	2.3748	1.3394	3.6238	2.1445	3.8838	3.3985
C3	1.3985	2.4099		2.7932	1.3938	2.4091	2.3748	3.6238	1.3394	3.8838	2.1445	3.3985
C4	2.4296	1.3938	2.7932		2.4313	1.3990	3.6487	2.3744	4.1324	1.0909	3.4306	2.1588
C5	2.4296	2.7932	1.3938	2.4313		1.3990	3.6487	4.1324	2.3744	3.4306	1.0909	2.1588
C6	2.7959	2.4091	2.4091	1.3990	1.3990		4.1325	3.6394	3.6394	2.1824	2.1824	1.0917
F7	1.3366	2.3748	2.3748	3.6487	3.6487	4.1325		2.7150	2.7150	4.5171	4.5171	5.2242
F8	2.3525	1.3394	3.6238	2.3744	4.1324	3.6394	2.7150		4.7048	2.6092	5.2228	4.5277
F9	2.3525	3.6238	1.3394	4.1324	2.3744	3.6394	2.7150	4.7048		5.2228	2.6092	4.5277
H10	3.4071	2.1445	3.8838	1.0909	3.4306	2.1824	4.5171	2.6092	5.2228		4.3510	2.5168
H11	3.4071	3.8838	2.1445	3.4306	1.0909	2.1824	4.5171	5.2228	2.6092	4.3510		2.5168
H12	3.8876	3.3985	3.3985	2.1588	2.1588	1.0917	5.2242	4.5277	4.5277	2.5168	2.5168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.944	C1	C2	F8	118.446
C1	C3	C5	120.944	C1	C3	F9	118.446
C2	C1	C3	118.993	C2	C1	F7	120.504
C2	C4	C6	119.220	C2	C4	H10	118.820
C3	C1	F7	120.504	C3	C5	C6	119.220
C3	C5	H11	118.820	C4	C2	F8	120.610
C4	C6	C5	120.678	C4	C6	H12	119.661
C5	C3	F9	120.610	C5	C6	H12	119.661
C6	C4	H10	121.960	C6	C5	H11	121.960

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

using model chemistry: B3LYP/cc-pVDZ

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	0.120
2	C	0.129
3	C	0.129
4	C	0.013
5	C	0.013
6	C	0.057
7	F	-0.141
8	F	-0.151
9	F	-0.151
10	H	-0.003
11	H	-0.003
12	H	-0.011

<r²>	290.233
(<r²>)^1/2	17.036

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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