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	hartrees
Energy at 0K	-526.899221
Energy at 298.15K	-526.903379
HF Energy	-526.899221
Nuclear repulsion energy	431.754840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3283	3141	0.11
2	A₁	3258	3117	2.06
3	A₁	1674	1602	9.34
4	A₁	1588	1519	134.12
5	A₁	1383	1323	21.84
6	A₁	1304	1248	18.55
7	A₁	1108	1060	9.71
8	A₁	864	827	7.97
9	A₁	711	680	16.94
10	A₁	494	473	0.05
11	A₁	292	279	1.75
12	A₂	975	933	0.00
13	A₂	636	609	0.00
14	A₂	269	257	0.00
15	B₁	1051	1006	6.81
16	B₁	860	823	55.41
17	B₁	789	755	50.26
18	B₁	590	564	0.01
19	B₁	339	324	0.03
20	B₁	161	154	0.21
21	B₂	3276	3135	0.03
22	B₂	1677	1604	60.86
23	B₂	1548	1481	53.38
24	B₂	1360	1301	0.24
25	B₂	1316	1259	22.59
26	B₂	1227	1174	0.37
27	B₂	1061	1015	76.45
28	B₂	579	554	2.44
29	B₂	509	487	0.27
30	B₂	255	244	0.12

Atom	y (Å)	z (Å)
C1	0.000	0.712
C2	1.198	0.012
C3	-1.198	0.012
C4	1.203	-1.372
C5	-1.203	-1.372
C6	0.000	-2.064
F7	0.000	2.064
F8	2.358	0.710
F9	-2.358	0.710
H10	2.151	-1.886
H11	-2.151	-1.886
H12	0.000	-3.145

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3878	1.3878	2.4062	2.4062	2.7761	1.3523	2.3584	2.3584	3.3730	3.3730	3.8567
C2	1.3878		2.3964	1.3835	2.7714	2.3969	2.3766	1.3541	3.6245	2.1236	3.8497	3.3763
C3	1.3878	2.3964		2.7714	1.3835	2.3969	2.3766	3.6245	1.3541	3.8497	2.1236	3.3763
C4	2.4062	1.3835	2.7714		2.4065	1.3883	3.6406	2.3808	4.1254	1.0785	3.3937	2.1427
C5	2.4062	2.7714	1.3835	2.4065		1.3883	3.6406	4.1254	2.3808	3.3937	1.0785	2.1427
C6	2.7761	2.3969	2.3969	1.3883	1.3883		4.1284	3.6412	3.6412	2.1587	2.1587	1.0806
F7	1.3523	2.3766	2.3766	3.6406	3.6406	4.1284		2.7195	2.7195	4.4980	4.4980	5.2090
F8	2.3584	1.3541	3.6245	2.3808	4.1254	3.6412	2.7195		4.7168	2.6042	5.2035	4.5190
F9	2.3584	3.6245	1.3541	4.1254	2.3808	3.6412	2.7195	4.7168		5.2035	2.6042	4.5190
H10	3.3730	2.1236	3.8497	1.0785	3.3937	2.1587	4.4980	2.6042	5.2035		4.3026	2.4925
H11	3.3730	3.8497	2.1236	3.3937	1.0785	2.1587	4.4980	5.2035	2.6042	4.3026		2.4925
H12	3.8567	3.3763	3.3763	2.1427	2.1427	1.0806	5.2090	4.5190	4.5190	2.4925	2.4925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.511	C1	C2	F8	118.655
C1	C3	C5	120.511	C1	C3	F9	118.655
C2	C1	C3	119.396	C2	C1	F7	120.302
C2	C4	C6	119.710	C2	C4	H10	118.684
C3	C1	F7	120.302	C3	C5	C6	119.710
C3	C5	H11	118.684	C4	C2	F8	120.833
C4	C6	C5	120.162	C4	C6	H12	119.919
C5	C3	F9	120.833	C5	C6	H12	119.919
C6	C4	H10	121.607	C6	C5	H11	121.607

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

using model chemistry: B1B95/3-21G

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	0.247
2	C	0.281
3	C	0.281
4	C	-0.247
5	C	-0.247
6	C	-0.216
7	F	-0.277
8	F	-0.286
9	F	-0.286
10	H	0.255
11	H	0.255
12	H	0.240

<r²>	289.718
(<r²>)^1/2	17.021

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

using model chemistry: B1B95/3-21G

States and conformations

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