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	hartrees
Energy at 0K	-527.289255
Energy at 298.15K	-527.293072
HF Energy	-527.289255
Nuclear repulsion energy	433.899041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3158	3123	0.64
2	A₁	3138	3104	2.12
3	A₁	1669	1651	0.22
4	A₁	1562	1545	245.81
5	A₁	1329	1315	30.00
6	A₁	1266	1252	36.22
7	A₁	1044	1033	8.75
8	A₁	813	804	12.66
9	A₁	705	697	17.15
10	A₁	469	464	0.09
11	A₁	293	290	0.99
12	A₂	852	842	0.00
13	A₂	582	576	0.00
14	A₂	251	248	0.00
15	B₁	923	913	1.12
16	B₁	757	749	41.78
17	B₁	695	687	21.17
18	B₁	545	539	0.09
19	B₁	305	302	0.29
20	B₁	151	150	0.08
21	B₂	3152	3117	0.03
22	B₂	1664	1646	84.32
23	B₂	1502	1485	91.78
24	B₂	1437	1421	1.09
25	B₂	1231	1218	35.38
26	B₂	1110	1098	7.67
27	B₂	1043	1031	96.48
28	B₂	566	560	1.42
29	B₂	494	489	1.36
30	B₂	253	250	0.03

Atom	y (Å)	z (Å)
C1	0.000	0.724
C2	1.200	0.017
C3	-1.200	0.017
C4	1.211	-1.370
C5	-1.211	-1.370
C6	0.000	-2.059
F7	0.000	2.049
F8	2.333	0.708
F9	-2.333	0.708
H10	2.180	-1.891
H11	-2.180	-1.891
H12	0.000	-3.159

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3925	1.3925	2.4193	2.4193	2.7831	1.3247	2.3335	2.3335	3.4043	3.4043	3.8835
C2	1.3925		2.3992	1.3874	2.7813	2.3977	2.3595	1.3278	3.6000	2.1449	3.8809	3.3954
C3	1.3925	2.3992		2.7813	1.3874	2.3977	2.3595	3.6000	1.3278	3.8809	2.1449	3.3954
C4	2.4193	1.3874	2.7813		2.4219	1.3931	3.6273	2.3622	4.1088	1.0999	3.4307	2.1603
C5	2.4193	2.7813	1.3874	2.4219		1.3931	3.6273	4.1088	2.3622	3.4307	1.0999	2.1603
C6	2.7831	2.3977	2.3977	1.3931	1.3931		4.1079	3.6197	3.6197	2.1865	2.1865	1.1003
F7	1.3247	2.3595	2.3595	3.6273	3.6273	4.1079		2.6911	2.6911	4.5025	4.5025	5.2082
F8	2.3335	1.3278	3.6000	2.3622	4.1088	3.6197	2.6911		4.6668	2.6033	5.2081	4.5169
F9	2.3335	3.6000	1.3278	4.1088	2.3622	3.6197	2.6911	4.6668		5.2081	2.6033	4.5169
H10	3.4043	2.1449	3.8809	1.0999	3.4307	2.1865	4.5025	2.6033	5.2081		4.3601	2.5224
H11	3.4043	3.8809	2.1449	3.4307	1.0999	2.1865	4.5025	5.2081	2.6033	4.3601		2.5224
H12	3.8835	3.3954	3.3954	2.1603	2.1603	1.1003	5.2082	4.5169	4.5169	2.5224	2.5224

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.984	C1	C2	F8	118.119
C1	C3	C5	120.984	C1	C3	F9	118.119
C2	C1	C3	118.968	C2	C1	F7	120.516
C2	C4	C6	119.160	C2	C4	H10	118.699
C3	C1	F7	120.516	C3	C5	C6	119.160
C3	C5	H11	118.699	C4	C2	F8	120.897
C4	C6	C5	120.745	C4	C6	H12	119.628
C5	C3	F9	120.897	C5	C6	H12	119.628
C6	C4	H10	122.142	C6	C5	H11	122.142

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

using model chemistry: LSDA/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	0.057
2	C	0.071
3	C	0.071
4	C	-0.038
5	C	-0.038
6	C	0.009
7	F	-0.076
8	F	-0.087
9	F	-0.087
10	H	0.042
11	H	0.042
12	H	0.035

<r²>	286.939
(<r²>)^1/2	16.939

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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