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	hartrees
Energy at 0K	-529.813814
Energy at 298.15K	-529.817710
HF Energy	-529.813814
Nuclear repulsion energy	433.606455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	3096	0.44
2	A₁	3243	3075	4.00
3	A₁	1699	1611	0.11
4	A₁	1595	1513	213.18
5	A₁	1368	1298	50.74
6	A₁	1297	1230	32.70
7	A₁	1098	1041	10.23
8	A₁	844	801	11.75
9	A₁	715	678	19.64
10	A₁	486	461	0.07
11	A₁	303	288	1.37
12	A₂	887	841	0.00
13	A₂	581	551	0.00
14	A₂	258	245	0.00
15	B₁	963	913	0.89
16	B₁	775	735	72.55
17	B₁	656	622	0.38
18	B₁	548	520	0.22
19	B₁	309	293	0.02
20	B₁	156	148	0.16
21	B₂	3260	3091	1.47
22	B₂	1698	1610	81.94
23	B₂	1548	1468	86.49
24	B₂	1381	1310	0.31
25	B₂	1297	1230	41.24
26	B₂	1192	1131	2.60
27	B₂	1067	1012	113.60
28	B₂	584	554	2.43
29	B₂	509	483	1.19
30	B₂	267	254	0.07

Atom	y (Å)	z (Å)
C1	0.000	0.723
C2	1.199	0.017
C3	-1.199	0.017
C4	1.211	-1.371
C5	-1.211	-1.371
C6	0.000	-2.059
F7	0.000	2.053
F8	2.340	0.706
F9	-2.340	0.706
H10	2.164	-1.887
H11	-2.164	-1.887
H12	0.000	-3.144

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3917	1.3917	2.4193	2.4193	2.7826	1.3300	2.3396	2.3396	3.3908	3.3908	3.8671
C2	1.3917		2.3978	1.3877	2.7808	2.3971	2.3634	1.3325	3.6048	2.1343	3.8643	3.3800
C3	1.3917	2.3978		2.7808	1.3877	2.3971	2.3634	3.6048	1.3325	3.8643	2.1343	3.3800
C4	2.4193	1.3877	2.7808		2.4219	1.3928	3.6323	2.3634	4.1131	1.0838	3.4142	2.1468
C5	2.4193	2.7808	1.3877	2.4219		1.3928	3.6323	4.1131	2.3634	3.4142	1.0838	2.1468
C6	2.7826	2.3971	2.3971	1.3928	1.3928		4.1126	3.6217	3.6217	2.1708	2.1708	1.0845
F7	1.3300	2.3634	2.3634	3.6323	3.6323	4.1126		2.7000	2.7000	4.4956	4.4956	5.1971
F8	2.3396	1.3325	3.6048	2.3634	4.1131	3.6217	2.7000		4.6790	2.5985	5.1964	4.5044
F9	2.3396	3.6048	1.3325	4.1131	2.3634	3.6217	2.7000	4.6790		5.1964	2.5985	4.5044
H10	3.3908	2.1343	3.8643	1.0838	3.4142	2.1708	4.4956	2.5985	5.1964		4.3280	2.5024
H11	3.3908	3.8643	2.1343	3.4142	1.0838	2.1708	4.4956	5.1964	2.5985	4.3280		2.5024
H12	3.8671	3.3800	3.3800	2.1468	2.1468	1.0845	5.1971	4.5044	4.5044	2.5024	2.5024

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.019	C1	C2	F8	118.349
C1	C3	C5	121.019	C1	C3	F9	118.349
C2	C1	C3	118.959	C2	C1	F7	120.520
C2	C4	C6	119.109	C2	C4	H10	118.932
C3	C1	F7	120.520	C3	C5	C6	119.109
C3	C5	H11	118.932	C4	C2	F8	120.632
C4	C6	C5	120.785	C4	C6	H12	119.608
C5	C3	F9	120.632	C5	C6	H12	119.608
C6	C4	H10	121.959	C6	C5	H11	121.959

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

using model chemistry: mPW1PW91/6-31G*

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	0.334
3	C	0.334
4	C	-0.247
5	C	-0.247
6	C	-0.170
7	F	-0.273
8	F	-0.284
9	F	-0.284
10	H	0.199
11	H	0.199
12	H	0.191

<r²>	287.021
(<r²>)^1/2	16.942

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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