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	hartrees
Energy at 0K	-527.461006
Energy at 298.15K	-527.465490
HF Energy	-527.461006
Nuclear repulsion energy	438.387066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3370	3054	1.04
2	A₁	3345	3032	4.10
3	A₁	1804	1635	0.00
4	A₁	1694	1535	258.53
5	A₁	1447	1312	80.11
6	A₁	1372	1243	45.79
7	A₁	1157	1049	9.80
8	A₁	902	818	13.36
9	A₁	755	685	26.94
10	A₁	524	475	0.13
11	A₁	334	303	1.99
12	A₂	999	906	0.00
13	A₂	656	595	0.00
14	A₂	281	255	0.00
15	B₁	1087	986	1.19
16	B₁	879	797	65.48
17	B₁	800	725	20.41
18	B₁	602	546	0.04
19	B₁	343	311	0.01
20	B₁	171	155	0.25
21	B₂	3363	3048	2.29
22	B₂	1802	1633	110.97
23	B₂	1644	1490	100.27
24	B₂	1384	1255	53.89
25	B₂	1303	1181	3.65
26	B₂	1189	1077	5.92
27	B₂	1128	1022	142.17
28	B₂	632	573	4.35
29	B₂	548	497	2.00
30	B₂	305	276	0.12

Atom	y (Å)	z (Å)
C1	0.000	0.717
C2	1.184	0.019
C3	-1.184	0.019
C4	1.200	-1.355
C5	-1.200	-1.355
C6	0.000	-2.036
F7	0.000	2.030
F8	2.312	0.695
F9	-2.312	0.695
H10	2.142	-1.865
H11	-2.142	-1.865
H12	0.000	-3.107

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3748	1.3748	2.3945	2.3945	2.7531	1.3125	2.3116	2.3116	3.3553	3.3553	3.8247
C2	1.3748		2.3680	1.3733	2.7515	2.3712	2.3338	1.3148	3.5604	2.1136	3.8224	3.3427
C3	1.3748	2.3680		2.7515	1.3733	2.3712	2.3338	3.5604	1.3148	3.8224	2.1136	3.3427
C4	2.3945	1.3733	2.7515		2.4007	1.3802	3.5909	2.3313	4.0662	1.0711	3.3810	2.1244
C5	2.3945	2.7515	1.3733	2.4007		1.3802	3.5909	4.0662	2.3313	3.3810	1.0711	2.1244
C6	2.7531	2.3712	2.3712	1.3802	1.3802		4.0656	3.5777	3.5777	2.1486	2.1486	1.0715
F7	1.3125	2.3338	2.3338	3.5909	3.5909	4.0656		2.6693	2.6693	4.4453	4.4453	5.1371
F8	2.3116	1.3148	3.5604	2.3313	4.0662	3.5777	2.6693		4.6230	2.5660	5.1369	4.4497
F9	2.3116	3.5604	1.3148	4.0662	2.3313	3.5777	2.6693	4.6230		5.1369	2.5660	4.4497
H10	3.3553	2.1136	3.8224	1.0711	3.3810	2.1486	4.4453	2.5660	5.1369		4.2836	2.4758
H11	3.3553	3.8224	2.1136	3.3810	1.0711	2.1486	4.4453	5.1369	2.5660	4.2836		2.4758
H12	3.8247	3.3427	3.3427	2.1244	2.1244	1.0715	5.1371	4.4497	4.4497	2.4758	2.4758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.228	C1	C2	F8	118.498
C1	C3	C5	121.228	C1	C3	F9	118.498
C2	C1	C3	118.907	C2	C1	F7	120.546
C2	C4	C6	118.894	C2	C4	H10	119.170
C3	C1	F7	120.546	C3	C5	C6	118.894
C3	C5	H11	119.170	C4	C2	F8	120.274
C4	C6	C5	120.849	C4	C6	H12	119.575
C5	C3	F9	120.274	C5	C6	H12	119.575
C6	C4	H10	121.936	C6	C5	H11	121.936

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

using model chemistry: HF/Def2TZVPP

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	0.270
2	C	0.246
3	C	0.246
4	C	-0.105
5	C	-0.105
6	C	-0.103
7	F	-0.250
8	F	-0.256
9	F	-0.256
10	H	0.105
11	H	0.105
12	H	0.103

<r²>	282.655
(<r²>)^1/2	16.812

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

using model chemistry: HF/Def2TZVPP

States and conformations

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