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	hartrees
Energy at 0K	-108.113425
Energy at 298.15K	-108.117137
HF Energy	-108.113425
Nuclear repulsion energy	217.640345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	3140	2.77
2	A₁	3201	3100	5.96
3	A₁	1652	1600	0.95
4	A₁	1518	1470	124.74
5	A₁	1291	1250	61.99
6	A₁	1190	1152	6.51
7	A₁	1071	1037	14.52
8	A₁	810	784	12.25
9	A₁	663	642	25.11
10	A₁	462	447	0.16
11	A₁	285	276	2.68
12	A₂	927	897	0.00
13	A₂	556	538	0.00
14	A₂	247	239	0.00
15	B₁	1006	974	0.64
16	B₁	813	787	108.63
17	B₁	681	659	4.46
18	B₁	536	519	0.00
19	B₁	290	281	0.03
20	B₁	148	143	0.52
21	B₂	3230	3128	1.70
22	B₂	1649	1597	50.20
23	B₂	1489	1442	69.15
24	B₂	1379	1335	0.01
25	B₂	1254	1215	19.04
26	B₂	1184	1146	2.26
27	B₂	978	947	121.09
28	B₂	555	537	3.19
29	B₂	479	464	1.03
30	B₂	259	251	0.14

Atom	y (Å)	z (Å)
C1	0.000	0.740
C2	1.227	0.014
C3	-1.227	0.014
C4	1.238	-1.405
C5	-1.238	-1.405
C6	0.000	-2.108
F7	0.000	2.114
F8	2.411	0.718
F9	-2.411	0.718
H10	2.195	-1.927
H11	-2.195	-1.927
H12	0.000	-3.199

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4255	1.4255	2.4768	2.4768	2.8482	1.3740	2.4107	2.4107	3.4536	3.4536	3.9383
C2	1.4255		2.4541	1.4196	2.8449	2.4519	2.4318	1.3771	3.7051	2.1688	3.9340	3.4392
C3	1.4255	2.4541		2.8449	1.4196	2.4519	2.4318	3.7051	1.3771	3.9340	2.1688	3.4392
C4	2.4768	1.4196	2.8449		2.4769	1.4242	3.7305	2.4256	4.2219	1.0894	3.4727	2.1794
C5	2.4768	2.8449	1.4196	2.4769		1.4242	3.7305	4.2219	2.4256	3.4727	1.0894	2.1794
C6	2.8482	2.4519	2.4519	1.4242	1.4242		4.2222	3.7151	3.7151	2.2024	2.2024	1.0901
F7	1.3740	2.4318	2.4318	3.7305	3.7305	4.2222		2.7853	2.7853	4.5981	4.5981	5.3123
F8	2.4107	1.3771	3.7051	2.4256	4.2219	3.7151	2.7853		4.8211	2.6538	5.3110	4.5993
F9	2.4107	3.7051	1.3771	4.2219	2.4256	3.7151	2.7853	4.8211		5.3110	2.6538	4.5993
H10	3.4536	2.1688	3.9340	1.0894	3.4727	2.2024	4.5981	2.6538	5.3110		4.3898	2.5368
H11	3.4536	3.9340	2.1688	3.4727	1.0894	2.2024	4.5981	5.3110	2.6538	4.3898		2.5368
H12	3.9383	3.4392	3.4392	2.1794	2.1794	1.0901	5.3123	4.5993	4.5993	2.5368	2.5368

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.053	C1	C2	F8	118.657
C1	C3	C5	121.053	C1	C3	F9	118.657
C2	C1	C3	118.813	C2	C1	F7	120.593
C2	C4	C6	119.131	C2	C4	H10	119.054
C3	C1	F7	120.593	C3	C5	C6	119.131
C3	C5	H11	119.054	C4	C2	F8	120.290
C4	C6	C5	120.819	C4	C6	H12	119.591
C5	C3	F9	120.290	C5	C6	H12	119.591
C6	C4	H10	121.815	C6	C5	H11	121.815

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

using model chemistry: B3LYP/CEP-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	0.093
2	C	0.017
3	C	0.017
4	C	-0.177
5	C	-0.177
6	C	-0.279
7	F	-0.109
8	F	-0.138
9	F	-0.138
10	H	0.304
11	H	0.304
12	H	0.280

<r²>	239.539
(<r²>)^1/2	15.477

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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