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	hartrees
Energy at 0K	-522.229703
Energy at 298.15K	-522.232778
HF Energy	-522.229703
Nuclear repulsion energy	420.154995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3411	3116	11.16
2	A₁	3388	3095	0.00
3	A₁	1668	1524	9.70
4	A₁	1547	1413	91.26
5	A₁	1412	1290	5.26
6	A₁	1317	1203	13.06
7	A₁	1113	1017	1.96
8	A₁	844	771	1.05
9	A₁	696	636	1.96
10	A₁	462	422	0.01
11	A₁	282	257	0.46
12	A₂	877	802	0.00
13	A₂	556	508	0.00
14	A₂	238	217	0.00
15	B₁	979	895	0.87
16	B₁	770	704	35.96
17	B₁	674	616	0.02
18	B₁	523	478	0.05
19	B₁	291	266	0.53
20	B₁	137	126	0.00
21	B₂	3400	3106	9.56
22	B₂	1659	1515	48.73
23	B₂	1557	1423	77.35
24	B₂	1338	1222	18.44
25	B₂	1309	1196	0.32
26	B₂	1212	1108	0.57
27	B₂	1055	964	17.84
28	B₂	557	509	1.61
29	B₂	493	450	0.01
30	B₂	237	217	0.05

Atom	y (Å)	z (Å)
C1	0.000	0.755
C2	1.243	0.018
C3	-1.243	0.018
C4	1.229	-1.409
C5	-1.229	-1.409
C6	0.000	-2.103
F7	0.000	2.125
F8	2.426	0.709
F9	-2.426	0.709
H10	2.188	-1.949
H11	-2.188	-1.949
H12	0.000	-3.205

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4452	1.4452	2.4884	2.4884	2.8576	1.3701	2.4266	2.4266	3.4777	3.4777	3.9594
C2	1.4452		2.4869	1.4269	2.8550	2.4586	2.4463	1.3699	3.7342	2.1816	3.9550	3.4543
C3	1.4452	2.4869		2.8550	1.4269	2.4586	2.4463	3.7342	1.3699	3.9550	2.1816	3.4543
C4	2.4884	1.4269	2.8550		2.4589	1.4119	3.7413	2.4327	4.2249	1.1001	3.4598	2.1764
C5	2.4884	2.8550	1.4269	2.4589		1.4119	3.7413	4.2249	2.4327	3.4598	1.1001	2.1764
C6	2.8576	2.4586	2.4586	1.4119	1.4119		4.2277	3.7141	3.7141	2.1935	2.1935	1.1017
F7	1.3701	2.4463	2.4463	3.7413	3.7413	4.2277		2.8089	2.8089	4.6237	4.6237	5.3294
F8	2.4266	1.3699	3.7342	2.4327	4.2249	3.7141	2.8089		4.8524	2.6683	5.3249	4.6049
F9	2.4266	3.7342	1.3699	4.2249	2.4327	3.7141	2.8089	4.8524		5.3249	2.6683	4.6049
H10	3.4777	2.1816	3.9550	1.1001	3.4598	2.1935	4.6237	2.6683	5.3249		4.3760	2.5230
H11	3.4777	3.9550	2.1816	3.4598	1.1001	2.1935	4.6237	5.3249	2.6683	4.3760		2.5230
H12	3.9594	3.4543	3.4543	2.1764	2.1764	1.1017	5.3294	4.6049	4.6049	2.5230	2.5230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.080	C1	C2	F8	119.058
C1	C3	C5	120.080	C1	C3	F9	119.058
C2	C1	C3	118.716	C2	C1	F7	120.642
C2	C4	C6	120.013	C2	C4	H10	118.819
C3	C1	F7	120.642	C3	C5	C6	120.013
C3	C5	H11	118.819	C4	C2	F8	120.862
C4	C6	C5	121.097	C4	C6	H12	119.451
C5	C3	F9	120.862	C5	C6	H12	119.451
C6	C4	H10	121.168	C6	C5	H11	121.168

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

using model chemistry: PBEPBE/STO-3G

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	0.035
2	C	0.058
3	C	0.058
4	C	-0.115
5	C	-0.115
6	C	-0.091
7	F	-0.030
8	F	-0.031
9	F	-0.031
10	H	0.088
11	H	0.088
12	H	0.086

<r²>	301.491
(<r²>)^1/2	17.363

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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