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	hartrees
Energy at 0K	-529.771494
Energy at 298.15K	-529.775408
HF Energy	-529.771494
Nuclear repulsion energy	432.306258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	3113	0.02
2	A₁	3221	3093	3.46
3	A₁	1675	1608	0.01
4	A₁	1563	1501	221.47
5	A₁	1337	1283	80.68
6	A₁	1263	1212	26.79
7	A₁	1086	1042	11.87
8	A₁	836	803	12.65
9	A₁	704	676	23.47
10	A₁	482	463	0.14
11	A₁	303	291	1.46
12	A₂	889	854	0.00
13	A₂	579	556	0.00
14	A₂	253	243	0.00
15	B₁	967	929	1.02
16	B₁	778	747	73.15
17	B₁	695	667	10.21
18	B₁	549	527	0.09
19	B₁	305	293	0.01
20	B₁	153	147	0.24
21	B₂	3237	3108	0.50
22	B₂	1670	1604	87.44
23	B₂	1522	1461	94.95
24	B₂	1373	1318	0.41
25	B₂	1273	1222	42.82
26	B₂	1179	1132	3.40
27	B₂	1042	1001	140.93
28	B₂	580	556	2.77
29	B₂	505	485	1.90
30	B₂	273	262	0.04

Atom	y (Å)	z (Å)
C1	0.000	0.726
C2	1.202	0.016
C3	-1.202	0.016
C4	1.214	-1.374
C5	-1.214	-1.374
C6	0.000	-2.062
F7	0.000	2.060
F8	2.348	0.706
F9	-2.348	0.706
H10	2.167	-1.891
H11	-2.167	-1.891
H12	0.000	-3.148

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3953	1.3953	2.4250	2.4250	2.7881	1.3343	2.3485	2.3485	3.3980	3.3980	3.8736
C2	1.3953		2.4031	1.3900	2.7868	2.4011	2.3706	1.3380	3.6163	2.1383	3.8716	3.3848
C3	1.3953	2.4031		2.7868	1.3900	2.4011	2.3706	3.6163	1.3380	3.8716	2.1383	3.3848
C4	2.4250	1.3900	2.7868		2.4278	1.3957	3.6418	2.3686	4.1247	1.0849	3.4207	2.1499
C5	2.4250	2.7868	1.3900	2.4278		1.3957	3.6418	4.1247	2.3686	3.4207	1.0849	2.1499
C6	2.7881	2.4011	2.4011	1.3957	1.3957		4.1224	3.6300	3.6300	2.1741	2.1741	1.0855
F7	1.3343	2.3706	2.3706	3.6418	3.6418	4.1224		2.7110	2.7110	4.5067	4.5067	5.2079
F8	2.3485	1.3380	3.6163	2.3686	4.1247	3.6300	2.7110		4.6968	2.6033	5.2093	4.5128
F9	2.3485	3.6163	1.3380	4.1247	2.3686	3.6300	2.7110	4.6968		5.2093	2.6033	4.5128
H10	3.3980	2.1383	3.8716	1.0849	3.4207	2.1741	4.5067	2.6033	5.2093		4.3347	2.5053
H11	3.3980	3.8716	2.1383	3.4207	1.0849	2.1741	4.5067	5.2093	2.6033	4.3347		2.5053
H12	3.8736	3.3848	3.3848	2.1499	2.1499	1.0855	5.2079	4.5128	4.5128	2.5053	2.5053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.064	C1	C2	F8	118.441
C1	C3	C5	121.064	C1	C3	F9	118.441
C2	C1	C3	118.892	C2	C1	F7	120.554
C2	C4	C6	119.063	C2	C4	H10	119.014
C3	C1	F7	120.554	C3	C5	C6	119.063
C3	C5	H11	119.014	C4	C2	F8	120.495
C4	C6	C5	120.855	C4	C6	H12	119.573
C5	C3	F9	120.495	C5	C6	H12	119.573
C6	C4	H10	121.923	C6	C5	H11	121.923

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

using model chemistry: B3PW91/6-31+G**

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	0.210
2	C	0.158
3	C	0.158
4	C	0.059
5	C	0.059
6	C	-0.205
7	F	-0.320
8	F	-0.321
9	F	-0.321
10	H	0.177
11	H	0.177
12	H	0.170

<r²>	289.617
(<r²>)^1/2	17.018

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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