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	hartrees
Energy at 0K	-529.858002
Energy at 298.15K	-529.861733
HF Energy	-529.858002
Nuclear repulsion energy	427.467962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	3143	1.11
2	A₁	3115	3120	4.41
3	A₁	1596	1598	0.29
4	A₁	1487	1489	175.11
5	A₁	1277	1279	76.20
6	A₁	1203	1205	24.36
7	A₁	1043	1045	10.33
8	A₁	806	807	11.50
9	A₁	674	675	22.40
10	A₁	464	465	0.07
11	A₁	292	292	0.94
12	A₂	858	860	0.00
13	A₂	568	569	0.00
14	A₂	246	247	0.00
15	B₁	935	936	0.99
16	B₁	755	757	42.28
17	B₁	681	683	6.29
18	B₁	536	537	0.03
19	B₁	299	300	0.01
20	B₁	147	148	0.13
21	B₂	3131	3136	3.06
22	B₂	1592	1594	64.26
23	B₂	1458	1461	69.60
24	B₂	1334	1336	0.27
25	B₂	1220	1222	40.00
26	B₂	1130	1132	1.25
27	B₂	995	997	123.53
28	B₂	557	558	2.69
29	B₂	487	488	1.76
30	B₂	261	262	0.03

Atom	y (Å)	z (Å)
C1	0.000	0.733
C2	1.215	0.017
C3	-1.215	0.017
C4	1.224	-1.388
C5	-1.224	-1.388
C6	0.000	-2.085
F7	0.000	2.081
F8	2.373	0.713
F9	-2.373	0.713
H10	2.189	-1.910
H11	-2.189	-1.910
H12	0.000	-3.182

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4108	1.4108	2.4489	2.4489	2.8181	1.3477	2.3731	2.3731	3.4318	3.4318	3.9157
C2	1.4108		2.4308	1.4047	2.8151	2.4279	2.3952	1.3505	3.6552	2.1588	3.9117	3.4225
C3	1.4108	2.4308		2.8151	1.4047	2.4279	2.3952	3.6552	1.3505	3.9117	2.1588	3.4225
C4	2.4489	1.4047	2.8151		2.4484	1.4088	3.6783	2.3940	4.1655	1.0969	3.4527	2.1726
C5	2.4489	2.8151	1.4047	2.4484		1.4088	3.6783	4.1655	2.3940	3.4527	1.0969	2.1726
C6	2.8181	2.4279	2.4279	1.4088	1.4088		4.1658	3.6684	3.6684	2.1958	2.1958	1.0977
F7	1.3477	2.3952	2.3952	3.6783	3.6783	4.1658		2.7392	2.7392	4.5517	4.5517	5.2634
F8	2.3731	1.3505	3.6552	2.3940	4.1655	3.6684	2.7392		4.7460	2.6290	5.2619	4.5610
F9	2.3731	3.6552	1.3505	4.1655	2.3940	3.6684	2.7392	4.7460		5.2619	2.6290	4.5610
H10	3.4318	2.1588	3.9117	1.0969	3.4527	2.1958	4.5517	2.6290	5.2619		4.3776	2.5318
H11	3.4318	3.9117	2.1588	3.4527	1.0969	2.1958	4.5517	5.2619	2.6290	4.3776		2.5318
H12	3.9157	3.4225	3.4225	2.1726	2.1726	1.0977	5.2634	4.5610	4.5610	2.5318	2.5318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.871	C1	C2	F8	118.484
C1	C3	C5	120.871	C1	C3	F9	118.484
C2	C1	C3	118.977	C2	C1	F7	120.512
C2	C4	C6	119.301	C2	C4	H10	118.791
C3	C1	F7	120.512	C3	C5	C6	119.301
C3	C5	H11	118.791	C4	C2	F8	120.645
C4	C6	C5	120.681	C4	C6	H12	119.660
C5	C3	F9	120.645	C5	C6	H12	119.660
C6	C4	H10	121.909	C6	C5	H11	121.909

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

using model chemistry: BLYP/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	0.096
2	C	0.103
3	C	0.103
4	C	0.039
5	C	0.039
6	C	0.080
7	F	-0.115
8	F	-0.126
9	F	-0.126
10	H	-0.028
11	H	-0.028
12	H	-0.035

<r²>	295.047
(<r²>)^1/2	17.177

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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