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	hartrees
Energy at 0K	-527.367237
Energy at 298.15K	-527.371688
HF Energy	-527.367237
Nuclear repulsion energy	437.572935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3389	3065	3.53
2	A₁	3365	3043	5.50
3	A₁	1815	1642	0.27
4	A₁	1699	1536	250.87
5	A₁	1446	1308	80.65
6	A₁	1367	1236	43.22
7	A₁	1158	1047	11.36
8	A₁	898	812	15.64
9	A₁	753	681	30.88
10	A₁	523	473	0.13
11	A₁	332	300	2.39
12	A₂	996	900	0.00
13	A₂	656	593	0.00
14	A₂	282	255	0.00
15	B₁	1077	974	1.49
16	B₁	873	789	87.15
17	B₁	784	709	10.25
18	B₁	598	541	0.11
19	B₁	346	313	0.11
20	B₁	171	154	0.32
21	B₂	3382	3059	5.23
22	B₂	1814	1641	102.25
23	B₂	1648	1491	99.20
24	B₂	1383	1251	51.01
25	B₂	1310	1185	4.17
26	B₂	1199	1084	4.38
27	B₂	1123	1016	156.08
28	B₂	630	570	4.47
29	B₂	546	493	1.69
30	B₂	301	272	0.16

Atom	y (Å)	z (Å)
C1	0.000	0.717
C2	1.186	0.019
C3	-1.186	0.019
C4	1.202	-1.357
C5	-1.202	-1.357
C6	0.000	-2.041
F7	0.000	2.033
F8	2.316	0.697
F9	-2.316	0.697
H10	2.147	-1.867
H11	-2.147	-1.867
H12	0.000	-3.115

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3765	1.3765	2.3978	2.3978	2.7589	1.3158	2.3162	2.3162	3.3598	3.3598	3.8325
C2	1.3765		2.3721	1.3760	2.7565	2.3773	2.3376	1.3181	3.5672	2.1166	3.8293	3.3508
C3	1.3765	2.3721		2.7565	1.3760	2.3773	2.3376	3.5672	1.3181	3.8293	2.1166	3.3508
C4	2.3978	1.3760	2.7565		2.4050	1.3836	3.5972	2.3366	4.0744	1.0731	3.3877	2.1299
C5	2.3978	2.7565	1.3760	2.4050		1.3836	3.5972	4.0744	2.3366	3.3877	1.0731	2.1299
C6	2.7589	2.3773	2.3773	1.3836	1.3836		4.0747	3.5867	3.5867	2.1536	2.1536	1.0736
F7	1.3158	2.3376	2.3376	3.5972	3.5972	4.0747		2.6739	2.6739	4.4522	4.4522	5.1483
F8	2.3162	1.3181	3.5672	2.3366	4.0744	3.5867	2.6739		4.6323	2.5701	5.1470	4.4607
F9	2.3162	3.5672	1.3181	4.0744	2.3366	3.5867	2.6739	4.6323		5.1470	2.5701	4.4607
H10	3.3598	2.1166	3.8293	1.0731	3.3877	2.1536	4.4522	2.5701	5.1470		4.2931	2.4829
H11	3.3598	3.8293	2.1166	3.3877	1.0731	2.1536	4.4522	5.1470	2.5701	4.2931		2.4829
H12	3.8325	3.3508	3.3508	2.1299	2.1299	1.0736	5.1483	4.4607	4.4607	2.4829	2.4829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.183	C1	C2	F8	118.530
C1	C3	C5	121.183	C1	C3	F9	118.530
C2	C1	C3	119.006	C2	C1	F7	120.497
C2	C4	C6	118.961	C2	C4	H10	119.078
C3	C1	F7	120.497	C3	C5	C6	118.961
C3	C5	H11	119.078	C4	C2	F8	120.286
C4	C6	C5	120.706	C4	C6	H12	119.647
C5	C3	F9	120.286	C5	C6	H12	119.647
C6	C4	H10	121.962	C6	C5	H11	121.962

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

using model chemistry: HF/6-311G*

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	0.257
2	C	0.339
3	C	0.339
4	C	-0.309
5	C	-0.309
6	C	-0.205
7	F	-0.279
8	F	-0.290
9	F	-0.290
10	H	0.254
11	H	0.254
12	H	0.241

<r²>	283.658
(<r²>)^1/2	16.842

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

using model chemistry: HF/6-311G*

States and conformations

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