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	hartrees
Energy at 0K	-527.430964
Energy at 298.15K	-527.435318
HF Energy	-527.430964
Nuclear repulsion energy	438.068360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3376	3067	0.56
2	A₁	3353	3046	3.73
3	A₁	1803	1638	0.02
4	A₁	1692	1538	252.58
5	A₁	1447	1315	78.48
6	A₁	1374	1248	48.02
7	A₁	1159	1053	11.29
8	A₁	904	821	14.25
9	A₁	755	686	29.04
10	A₁	525	477	0.17
11	A₁	336	305	2.30
12	A₂	978	889	0.00
13	A₂	646	587	0.00
14	A₂	276	251	0.00
15	B₁	1033	939	0.01
16	B₁	850	773	88.57
17	B₁	701	637	0.44
18	B₁	509	463	0.23
19	B₁	336	305	0.00
20	B₁	162	148	0.26
21	B₂	3370	3062	1.25
22	B₂	1801	1636	110.81
23	B₂	1643	1493	100.05
24	B₂	1385	1259	51.39
25	B₂	1302	1183	4.38
26	B₂	1190	1081	5.70
27	B₂	1128	1025	150.13
28	B₂	635	577	4.23
29	B₂	550	500	1.98
30	B₂	307	279	0.14

Atom	y (Å)	z (Å)
C1	0.000	0.717
C2	1.184	0.019
C3	-1.184	0.019
C4	1.201	-1.355
C5	-1.201	-1.355
C6	0.000	-2.037
F7	0.000	2.031
F8	2.314	0.695
F9	-2.314	0.695
H10	2.143	-1.866
H11	-2.143	-1.866
H12	0.000	-3.110

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3751	1.3751	2.3950	2.3950	2.7543	1.3141	2.3141	2.3141	3.3568	3.3568	3.8270
C2	1.3751		2.3687	1.3736	2.7523	2.3724	2.3354	1.3167	3.5632	2.1147	3.8244	3.3450
C3	1.3751	2.3687		2.7523	1.3736	2.3724	2.3354	3.5632	1.3167	3.8244	2.1147	3.3450
C4	2.3950	1.3736	2.7523		2.4015	1.3810	3.5929	2.3327	4.0689	1.0723	3.3830	2.1263
C5	2.3950	2.7523	1.3736	2.4015		1.3810	3.5929	4.0689	2.3327	3.3830	1.0723	2.1263
C6	2.7543	2.3724	2.3724	1.3810	1.3810		4.0684	3.5803	3.5803	2.1502	2.1502	1.0727
F7	1.3141	2.3354	2.3354	3.5929	3.5929	4.0684		2.6722	2.6722	4.4480	4.4480	5.1411
F8	2.3141	1.3167	3.5632	2.3327	4.0689	3.5803	2.6722		4.6280	2.5668	5.1408	4.4532
F9	2.3141	3.5632	1.3167	4.0689	2.3327	3.5803	2.6722	4.6280		5.1408	2.5668	4.4532
H10	3.3568	2.1147	3.8244	1.0723	3.3830	2.1502	4.4480	2.5668	5.1408		4.2869	2.4781
H11	3.3568	3.8244	2.1147	3.3830	1.0723	2.1502	4.4480	5.1408	2.5668	4.2869		2.4781
H12	3.8270	3.3450	3.3450	2.1263	2.1263	1.0727	5.1411	4.4532	4.4532	2.4781	2.4781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.220	C1	C2	F8	118.550
C1	C3	C5	121.220	C1	C3	F9	118.550
C2	C1	C3	118.926	C2	C1	F7	120.537
C2	C4	C6	118.915	C2	C4	H10	119.151
C3	C1	F7	120.537	C3	C5	C6	118.915
C3	C5	H11	119.151	C4	C2	F8	120.230
C4	C6	C5	120.803	C4	C6	H12	119.599
C5	C3	F9	120.230	C5	C6	H12	119.599
C6	C4	H10	121.934	C6	C5	H11	121.934

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

using model chemistry: HF/TZVP

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	0.214
2	C	0.187
3	C	0.187
4	C	-0.125
5	C	-0.125
6	C	-0.122
7	F	-0.212
8	F	-0.222
9	F	-0.222
10	H	0.153
11	H	0.153
12	H	0.135

<r²>	283.310
(<r²>)^1/2	16.832

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

using model chemistry: HF/TZVP

States and conformations

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