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	hartrees
Energy at 0K	-529.821387
Energy at 298.15K	-529.825365
HF Energy	-529.821387
Nuclear repulsion energy	434.025670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3257	3131	0.02
2	A₁	3235	3109	3.07
3	A₁	1704	1638	0.01
4	A₁	1587	1525	233.34
5	A₁	1353	1301	53.46
6	A₁	1281	1231	34.76
7	A₁	1082	1040	9.52
8	A₁	832	799	14.57
9	A₁	713	685	22.65
10	A₁	480	461	0.09
11	A₁	298	287	1.40
12	A₂	899	864	0.00
13	A₂	599	576	0.00
14	A₂	257	247	0.00
15	B₁	977	939	1.38
16	B₁	791	761	51.20
17	B₁	721	693	11.76
18	B₁	557	535	0.06
19	B₁	316	304	0.00
20	B₁	155	149	0.17
21	B₂	3251	3125	0.55
22	B₂	1703	1637	82.35
23	B₂	1537	1478	90.09
24	B₂	1394	1340	0.12
25	B₂	1274	1224	40.48
26	B₂	1163	1118	3.90
27	B₂	1057	1016	127.07
28	B₂	578	556	2.23
29	B₂	503	484	1.48
30	B₂	258	248	0.07

Atom	y (Å)	z (Å)
C1	0.000	0.722
C2	1.197	0.016
C3	-1.197	0.016
C4	1.209	-1.369
C5	-1.209	-1.369
C6	0.000	-2.057
F7	0.000	2.050
F8	2.336	0.706
F9	-2.336	0.706
H10	2.167	-1.886
H11	-2.167	-1.886
H12	0.000	-3.146

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3896	1.3896	2.4154	2.4154	2.7787	1.3285	2.3362	2.3362	3.3903	3.3903	3.8676
C2	1.3896		2.3946	1.3857	2.7769	2.3943	2.3601	1.3314	3.6001	2.1350	3.8648	3.3813
C3	1.3896	2.3946		2.7769	1.3857	2.3943	2.3601	3.6001	1.3314	3.8648	2.1350	3.3813
C4	2.4154	1.3857	2.7769		2.4183	1.3910	3.6269	2.3618	4.1081	1.0882	3.4154	2.1490
C5	2.4154	2.7769	1.3857	2.4183		1.3910	3.6269	4.1081	2.3618	3.4154	1.0882	2.1490
C6	2.7787	2.3943	2.3943	1.3910	1.3910		4.1072	3.6184	3.6184	2.1737	2.1737	1.0889
F7	1.3285	2.3601	2.3601	3.6269	3.6269	4.1072		2.6951	2.6951	4.4930	4.4930	5.1961
F8	2.3362	1.3314	3.6001	2.3618	4.1081	3.6184	2.6951		4.6722	2.5974	5.1958	4.5051
F9	2.3362	3.6001	1.3314	4.1081	2.3618	3.6184	2.6951	4.6722		5.1958	2.5974	4.5051
H10	3.3903	2.1350	3.8648	1.0882	3.4154	2.1737	4.4930	2.5974	5.1958		4.3340	2.5068
H11	3.3903	3.8648	2.1350	3.4154	1.0882	2.1737	4.4930	5.1958	2.5974	4.3340		2.5068
H12	3.8676	3.3813	3.3813	2.1490	2.1490	1.0889	5.1961	4.5051	4.5051	2.5068	2.5068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.990	C1	C2	F8	118.292
C1	C3	C5	120.990	C1	C3	F9	118.292
C2	C1	C3	118.998	C2	C1	F7	120.501
C2	C4	C6	119.141	C2	C4	H10	118.819
C3	C1	F7	120.501	C3	C5	C6	119.141
C3	C5	H11	118.819	C4	C2	F8	120.718
C4	C6	C5	120.741	C4	C6	H12	119.629
C5	C3	F9	120.718	C5	C6	H12	119.629
C6	C4	H10	122.040	C6	C5	H11	122.040

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

using model chemistry: B1B95/cc-pVDZ

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	0.127
2	C	0.132
3	C	0.132
4	C	-0.008
5	C	-0.008
6	C	0.035
7	F	-0.145
8	F	-0.155
9	F	-0.155
10	H	0.019
11	H	0.019
12	H	0.010

<r²>	286.892
(<r²>)^1/2	16.938

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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