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	hartrees
Energy at 0K	-529.842221
Energy at 298.15K	-529.846035
HF Energy	-529.842221
Nuclear repulsion energy	431.333122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3163	3119	1.34
2	A₁	3141	3097	4.79
3	A₁	1608	1586	0.27
4	A₁	1505	1484	192.24
5	A₁	1295	1277	97.17
6	A₁	1218	1201	23.15
7	A₁	1062	1047	10.72
8	A₁	823	812	11.19
9	A₁	685	676	22.48
10	A₁	475	468	0.09
11	A₁	301	297	1.02
12	A₂	856	844	0.00
13	A₂	564	556	0.00
14	A₂	246	242	0.00
15	B₁	932	919	0.81
16	B₁	751	741	54.64
17	B₁	680	671	10.62
18	B₁	539	532	0.11
19	B₁	293	289	0.10
20	B₁	147	145	0.15
21	B₂	3157	3113	3.36
22	B₂	1604	1582	70.39
23	B₂	1478	1457	82.84
24	B₂	1336	1317	0.55
25	B₂	1240	1223	44.70
26	B₂	1157	1141	1.95
27	B₂	1009	995	136.59
28	B₂	569	561	3.02
29	B₂	498	491	2.15
30	B₂	276	272	0.03

Atom	y (Å)	z (Å)
C1	0.000	0.726
C2	1.202	0.014
C3	-1.202	0.014
C4	1.213	-1.375
C5	-1.213	-1.375
C6	0.000	-2.064
F7	0.000	2.067
F8	2.357	0.706
F9	-2.357	0.706
H10	2.166	-1.893
H11	-2.166	-1.893
H12	0.000	-3.148

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3966	1.3966	2.4262	2.4262	2.7894	1.3409	2.3568	2.3568	3.3983	3.3983	3.8741
C2	1.3966		2.4036	1.3896	2.7861	2.4003	2.3784	1.3461	3.6250	2.1370	3.8701	3.3832
C3	1.3966	2.4036		2.7861	1.3896	2.4003	2.3784	3.6250	1.3461	3.8701	2.1370	3.3832
C4	2.4262	1.3896	2.7861		2.4262	1.3947	3.6496	2.3746	4.1321	1.0842	3.4183	2.1482
C5	2.4262	2.7861	1.3896	2.4262		1.3947	3.6496	4.1321	2.3746	3.4183	1.0842	2.1482
C6	2.7894	2.4003	2.4003	1.3947	1.3947		4.1303	3.6363	3.6363	2.1725	2.1725	1.0847
F7	1.3409	2.3784	2.3784	3.6496	3.6496	4.1303		2.7214	2.7214	4.5133	4.5133	5.2150
F8	2.3568	1.3461	3.6250	2.3746	4.1321	3.6363	2.7214		4.7134	2.6057	5.2159	4.5174
F9	2.3568	3.6250	1.3461	4.1321	2.3746	3.6363	2.7214	4.7134		5.2159	2.6057	4.5174
H10	3.3983	2.1370	3.8701	1.0842	3.4183	2.1725	4.5133	2.6057	5.2159		4.3316	2.5033
H11	3.3983	3.8701	2.1370	3.4183	1.0842	2.1725	4.5133	5.2159	2.6057	4.3316		2.5033
H12	3.8741	3.3832	3.3832	2.1482	2.1482	1.0847	5.2150	4.5174	4.5174	2.5033	2.5033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.921	C1	C2	F8	118.565
C1	C3	C5	120.921	C1	C3	F9	118.565
C2	C1	C3	118.892	C2	C1	F7	120.554
C2	C4	C6	119.218	C2	C4	H10	118.958
C3	C1	F7	120.554	C3	C5	C6	119.218
C3	C5	H11	118.958	C4	C2	F8	120.514
C4	C6	C5	120.830	C4	C6	H12	119.585
C5	C3	F9	120.514	C5	C6	H12	119.585
C6	C4	H10	121.824	C6	C5	H11	121.824

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

using model chemistry: B97D3/cc-pVTZ

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	0.119
2	C	0.200
3	C	0.200
4	C	-0.178
5	C	-0.178
6	C	-0.093
7	F	-0.130
8	F	-0.143
9	F	-0.143
10	H	0.116
11	H	0.116
12	H	0.113

<r²>	290.436
(<r²>)^1/2	17.042

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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