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	hartrees
Energy at 0K	-526.865878
Energy at 298.15K	-526.870018
HF Energy	-526.865878
Nuclear repulsion energy	430.292982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3260	3128	0.05
2	A₁	3233	3102	2.20
3	A₁	1657	1590	9.17
4	A₁	1574	1510	130.24
5	A₁	1372	1316	24.06
6	A₁	1293	1240	18.19
7	A₁	1103	1058	10.42
8	A₁	863	828	7.63
9	A₁	706	677	16.43
10	A₁	494	474	0.06
11	A₁	299	286	1.59
12	A₂	961	922	0.00
13	A₂	632	606	0.00
14	A₂	267	256	0.00
15	B₁	1038	995	6.50
16	B₁	851	817	52.43
17	B₁	780	748	53.51
18	B₁	587	564	0.01
19	B₁	338	324	0.08
20	B₁	159	153	0.19
21	B₂	3253	3121	0.13
22	B₂	1659	1591	60.19
23	B₂	1536	1473	52.31
24	B₂	1358	1302	0.23
25	B₂	1308	1255	22.45
26	B₂	1223	1173	0.34
27	B₂	1053	1011	76.02
28	B₂	581	557	2.42
29	B₂	510	489	0.37
30	B₂	269	258	0.11

Atom	y (Å)	z (Å)
C1	0.000	0.716
C2	1.204	0.013
C3	-1.204	0.013
C4	1.207	-1.376
C5	-1.207	-1.376
C6	0.000	-2.071
F7	0.000	2.072
F8	2.368	0.710
F9	-2.368	0.710
H10	2.157	-1.893
H11	-2.157	-1.893
H12	0.000	-3.154

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3941	1.3941	2.4155	2.4155	2.7869	1.3555	2.3680	2.3680	3.3854	3.3854	3.8706
C2	1.3941		2.4071	1.3886	2.7821	2.4060	2.3849	1.3573	3.6390	2.1309	3.8635	3.3881
C3	1.3941	2.4071		2.7821	1.3886	2.4060	2.3849	3.6390	1.3573	3.8635	2.1309	3.3881
C4	2.4155	1.3886	2.7821		2.4144	1.3928	3.6529	2.3872	4.1392	1.0816	3.4040	2.1495
C5	2.4155	2.7821	1.3886	2.4144		1.3928	3.6529	4.1392	2.3872	3.4040	1.0816	2.1495
C6	2.7869	2.4060	2.4060	1.3928	1.3928		4.1424	3.6524	3.6524	2.1646	2.1646	1.0838
F7	1.3555	2.3849	2.3849	3.6529	3.6529	4.1424		2.7316	2.7316	4.5135	4.5135	5.2261
F8	2.3680	1.3573	3.6390	2.3872	4.1392	3.6524	2.7316		4.7360	2.6114	5.2205	4.5323
F9	2.3680	3.6390	1.3573	4.1392	2.3872	3.6524	2.7316	4.7360		5.2205	2.6114	4.5323
H10	3.3854	2.1309	3.8635	1.0816	3.4040	2.1646	4.5135	2.6114	5.2205		4.3146	2.4991
H11	3.3854	3.8635	2.1309	3.4040	1.0816	2.1646	4.5135	5.2205	2.6114	4.3146		2.4991
H12	3.8706	3.3881	3.3881	2.1495	2.1495	1.0838	5.2261	4.5323	4.5323	2.4991	2.4991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.458	C1	C2	F8	118.777
C1	C3	C5	120.458	C1	C3	F9	118.777
C2	C1	C3	119.386	C2	C1	F7	120.307
C2	C4	C6	119.769	C2	C4	H10	118.702
C3	C1	F7	120.307	C3	C5	C6	119.769
C3	C5	H11	118.702	C4	C2	F8	120.765
C4	C6	C5	120.160	C4	C6	H12	119.920
C5	C3	F9	120.765	C5	C6	H12	119.920
C6	C4	H10	121.528	C6	C5	H11	121.528

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

using model chemistry: B3PW91/3-21G*

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	0.242
2	C	0.279
3	C	0.279
4	C	-0.253
5	C	-0.253
6	C	-0.220
7	F	-0.270
8	F	-0.279
9	F	-0.279
10	H	0.256
11	H	0.256
12	H	0.241

<r²>	291.502
(<r²>)^1/2	17.073

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

using model chemistry: B3PW91/3-21G*

States and conformations

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