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	hartrees
Energy at 0K	-529.738127
Energy at 298.15K	-529.741976
HF Energy	-529.738127
Nuclear repulsion energy	432.757696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3105	0.57
2	A₁	3223	3084	4.35
3	A₁	1683	1610	0.16
4	A₁	1579	1511	205.95
5	A₁	1356	1297	55.04
6	A₁	1284	1228	30.60
7	A₁	1091	1044	10.34
8	A₁	839	803	11.55
9	A₁	709	678	19.67
10	A₁	483	462	0.07
11	A₁	302	289	1.30
12	A₂	878	840	0.00
13	A₂	575	550	0.00
14	A₂	256	245	0.00
15	B₁	954	912	0.82
16	B₁	768	735	70.78
17	B₁	648	620	0.34
18	B₁	544	520	0.20
19	B₁	307	294	0.01
20	B₁	154	148	0.15
21	B₂	3241	3100	1.86
22	B₂	1681	1609	78.52
23	B₂	1536	1469	84.18
24	B₂	1377	1317	0.33
25	B₂	1287	1231	41.12
26	B₂	1186	1135	2.33
27	B₂	1057	1011	114.46
28	B₂	580	555	2.43
29	B₂	506	484	1.25
30	B₂	267	256	0.06

Atom	y (Å)	z (Å)
C1	0.000	0.725
C2	1.201	0.017
C3	-1.201	0.017
C4	1.213	-1.373
C5	-1.213	-1.373
C6	0.000	-2.063
F7	0.000	2.058
F8	2.345	0.706
F9	-2.345	0.706
H10	2.167	-1.891
H11	-2.167	-1.891
H12	0.000	-3.149

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3946	1.3946	2.4237	2.4237	2.7876	1.3327	2.3448	2.3448	3.3967	3.3967	3.8737
C2	1.3946		2.4028	1.3902	2.7859	2.4014	2.3683	1.3353	3.6126	2.1379	3.8710	3.3858
C3	1.3946	2.4028		2.7859	1.3902	2.4014	2.3683	3.6126	1.3353	3.8710	2.1379	3.3858
C4	2.4237	1.3902	2.7859		2.4257	1.3950	3.6391	2.3678	4.1209	1.0854	3.4192	2.1501
C5	2.4237	2.7859	1.3902	2.4257		1.3950	3.6391	4.1209	2.3678	3.4192	1.0854	2.1501
C6	2.7876	2.4014	2.4014	1.3950	1.3950		4.1202	3.6284	3.6284	2.1738	2.1738	1.0862
F7	1.3327	2.3683	2.3683	3.6391	3.6391	4.1202		2.7062	2.7062	4.5039	4.5039	5.2064
F8	2.3448	1.3353	3.6126	2.3678	4.1209	3.6284	2.7062		4.6895	2.6032	5.2058	4.5122
F9	2.3448	3.6126	1.3353	4.1209	2.3678	3.6284	2.7062	4.6895		5.2058	2.6032	4.5122
H10	3.3967	2.1379	3.8710	1.0854	3.4192	2.1738	4.5039	2.6032	5.2058		4.3340	2.5057
H11	3.3967	3.8710	2.1379	3.4192	1.0854	2.1738	4.5039	5.2058	2.6032	4.3340		2.5057
H12	3.8737	3.3858	3.3858	2.1501	2.1501	1.0862	5.2064	4.5122	4.5122	2.5057	2.5057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.993	C1	C2	F8	118.381
C1	C3	C5	120.993	C1	C3	F9	118.381
C2	C1	C3	118.960	C2	C1	F7	120.520
C2	C4	C6	119.135	C2	C4	H10	118.937
C3	C1	F7	120.520	C3	C5	C6	119.135
C3	C5	H11	118.937	C4	C2	F8	120.626
C4	C6	C5	120.785	C4	C6	H12	119.607
C5	C3	F9	120.626	C5	C6	H12	119.607
C6	C4	H10	121.929	C6	C5	H11	121.929

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

using model chemistry: B3PW91/6-31G*

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	0.244
2	C	0.330
3	C	0.330
4	C	-0.242
5	C	-0.242
6	C	-0.165
7	F	-0.268
8	F	-0.279
9	F	-0.279
10	H	0.193
11	H	0.193
12	H	0.184

<r²>	288.025
(<r²>)^1/2	16.971

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

using model chemistry: B3PW91/6-31G*

States and conformations

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