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	hartrees
Energy at 0K	-527.304186
Energy at 298.15K	-527.307929
HF Energy	-527.304186
Nuclear repulsion energy	433.776307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	3113	0.75
2	A₁	3143	3095	2.58
3	A₁	1659	1635	0.58
4	A₁	1551	1528	255.08
5	A₁	1322	1302	52.39
6	A₁	1259	1240	30.95
7	A₁	1055	1039	9.92
8	A₁	818	806	12.07
9	A₁	702	692	18.93
10	A₁	472	465	0.15
11	A₁	293	289	1.34
12	A₂	846	833	0.00
13	A₂	562	553	0.00
14	A₂	248	244	0.00
15	B₁	920	906	0.91
16	B₁	744	733	68.86
17	B₁	669	658	14.48
18	B₁	537	529	0.17
19	B₁	292	288	0.13
20	B₁	151	149	0.18
21	B₂	3155	3107	0.11
22	B₂	1652	1628	92.92
23	B₂	1496	1474	105.66
24	B₂	1425	1403	0.95
25	B₂	1237	1219	38.99
26	B₂	1131	1114	4.91
27	B₂	1040	1024	118.54
28	B₂	566	558	2.00
29	B₂	494	487	1.60
30	B₂	257	253	0.03

Atom	y (Å)	z (Å)
C1	0.000	0.723
C2	1.198	0.015
C3	-1.198	0.015
C4	1.211	-1.370
C5	-1.211	-1.370
C6	0.000	-2.057
F7	0.000	2.050
F8	2.335	0.708
F9	-2.335	0.708
H10	2.174	-1.890
H11	-2.174	-1.890
H12	0.000	-3.151

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3911	1.3911	2.4182	2.4182	2.7796	1.3276	2.3351	2.3351	3.3988	3.3988	3.8738
C2	1.3911		2.3956	1.3857	2.7792	2.3935	2.3613	1.3315	3.6001	2.1407	3.8730	3.3855
C3	1.3911	2.3956		2.7792	1.3857	2.3935	2.3613	3.6001	1.3315	3.8730	2.1407	3.3855
C4	2.4182	1.3857	2.7792		2.4227	1.3924	3.6287	2.3625	4.1104	1.0941	3.4252	2.1538
C5	2.4182	2.7792	1.3857	2.4227		1.3924	3.6287	4.1104	2.3625	3.4252	1.0941	2.1538
C6	2.7796	2.3935	2.3935	1.3924	1.3924		4.1072	3.6189	3.6189	2.1807	2.1807	1.0942
F7	1.3276	2.3613	2.3613	3.6287	3.6287	4.1072		2.6935	2.6935	4.5001	4.5001	5.2014
F8	2.3351	1.3315	3.6001	2.3625	4.1104	3.6189	2.6935		4.6702	2.6024	5.2040	4.5104
F9	2.3351	3.6001	1.3315	4.1104	2.3625	3.6189	2.6935	4.6702		5.2040	2.6024	4.5104
H10	3.3988	2.1407	3.8730	1.0941	3.4252	2.1807	4.5001	2.6024	5.2040		4.3486	2.5137
H11	3.3988	3.8730	2.1407	3.4252	1.0941	2.1807	4.5001	5.2040	2.6024	4.3486		2.5137
H12	3.8738	3.3855	3.3855	2.1538	2.1538	1.0942	5.2014	4.5104	4.5104	2.5137	2.5137

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.122	C1	C2	F8	118.101
C1	C3	C5	121.122	C1	C3	F9	118.101
C2	C1	C3	118.874	C2	C1	F7	120.563
C2	C4	C6	118.988	C2	C4	H10	118.901
C3	C1	F7	120.563	C3	C5	C6	118.988
C3	C5	H11	118.901	C4	C2	F8	120.776
C4	C6	C5	120.906	C4	C6	H12	119.547
C5	C3	F9	120.776	C5	C6	H12	119.547
C6	C4	H10	122.111	C6	C5	H11	122.111

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

using model chemistry: LSDA/6-31+G**

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	0.100
2	C	0.253
3	C	0.253
4	C	-0.058
5	C	-0.058
6	C	-0.165
7	F	-0.276
8	F	-0.290
9	F	-0.290
10	H	0.180
11	H	0.180
12	H	0.172

<r²>	287.883
(<r²>)^1/2	16.967

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

using model chemistry: LSDA/6-31+G**

States and conformations

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