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	hartrees
Energy at 0K	-527.057307
Energy at 298.15K	-527.061456
HF Energy	-527.057307
Nuclear repulsion energy	429.835759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3251	3137	0.02
2	A₁	3226	3113	2.70
3	A₁	1647	1589	9.33
4	A₁	1564	1509	121.42
5	A₁	1366	1318	28.46
6	A₁	1286	1241	18.06
7	A₁	1100	1061	9.67
8	A₁	864	834	7.43
9	A₁	702	677	16.61
10	A₁	496	478	0.05
11	A₁	297	287	1.57
12	A₂	959	926	0.00
13	A₂	630	608	0.00
14	A₂	268	259	0.00
15	B₁	1036	1000	5.67
16	B₁	850	820	46.14
17	B₁	779	752	46.14
18	B₁	588	567	0.01
19	B₁	335	324	0.01
20	B₁	160	155	0.19
21	B₂	3245	3131	0.56
22	B₂	1647	1590	57.49
23	B₂	1534	1480	47.44
24	B₂	1337	1290	0.08
25	B₂	1305	1260	25.41
26	B₂	1223	1180	0.32
27	B₂	1048	1012	75.52
28	B₂	581	561	2.76
29	B₂	508	491	0.32
30	B₂	268	259	0.11

Atom	y (Å)	z (Å)
C1	0.000	0.716
C2	1.204	0.012
C3	-1.204	0.012
C4	1.208	-1.378
C5	-1.208	-1.378
C6	0.000	-2.073
F7	0.000	2.073
F8	2.370	0.712
F9	-2.370	0.712
H10	2.158	-1.893
H11	-2.158	-1.893
H12	0.000	-3.156

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3948	1.3948	2.4170	2.4170	2.7891	1.3576	2.3701	2.3701	3.3858	3.3858	3.8718
C2	1.3948		2.4088	1.3898	2.7843	2.4084	2.3872	1.3594	3.6423	2.1308	3.8646	3.3894
C3	1.3948	2.4088		2.7843	1.3898	2.4084	2.3872	3.6423	1.3594	3.8646	2.1308	3.3894
C4	2.4170	1.3898	2.7843		2.4165	1.3942	3.6563	2.3905	4.1436	1.0805	3.4052	2.1500
C5	2.4170	2.7843	1.3898	2.4165		1.3942	3.6563	4.1436	2.3905	3.4052	1.0805	2.1500
C6	2.7891	2.4084	2.4084	1.3942	1.3942		4.1467	3.6570	3.6570	2.1652	2.1652	1.0827
F7	1.3576	2.3872	2.3872	3.6563	3.6563	4.1467		2.7334	2.7334	4.5157	4.5157	5.2293
F8	2.3701	1.3594	3.6423	2.3905	4.1436	3.6570	2.7334		4.7402	2.6137	5.2237	4.5360
F9	2.3701	3.6423	1.3594	4.1436	2.3905	3.6570	2.7334	4.7402		5.2237	2.6137	4.5360
H10	3.3858	2.1308	3.8646	1.0805	3.4052	2.1652	4.5157	2.6137	5.2237		4.3154	2.4999
H11	3.3858	3.8646	2.1308	3.4052	1.0805	2.1652	4.5157	5.2237	2.6137	4.3154		2.4999
H12	3.8718	3.3894	3.3894	2.1500	2.1500	1.0827	5.2293	4.5360	4.5360	2.4999	2.4999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.449	C1	C2	F8	118.746
C1	C3	C5	120.449	C1	C3	F9	118.746
C2	C1	C3	119.418	C2	C1	F7	120.291
C2	C4	C6	119.777	C2	C4	H10	118.674
C3	C1	F7	120.291	C3	C5	C6	119.777
C3	C5	H11	118.674	C4	C2	F8	120.805
C4	C6	C5	120.130	C4	C6	H12	119.935
C5	C3	F9	120.805	C5	C6	H12	119.935
C6	C4	H10	121.549	C6	C5	H11	121.549

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

using model chemistry: B3LYP/3-21G

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	0.241
2	C	0.276
3	C	0.276
4	C	-0.220
5	C	-0.220
6	C	-0.189
7	F	-0.268
8	F	-0.277
9	F	-0.277
10	H	0.224
11	H	0.224
12	H	0.211

<r²>	292.112
(<r²>)^1/2	17.091

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

using model chemistry: B3LYP/3-21G

States and conformations

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