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	hartrees
Energy at 0K	-429.986622
Energy at 298.15K
HF Energy	-428.556979
Nuclear repulsion energy	341.837339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	3255	3090	0.00	273.57	0.17	0.29
2	A_g	1664	1580	0.00	5.23	0.62	0.77
3	A_g	1299	1233	0.00	21.08	0.12	0.21
4	A_g	1160	1101	0.00	6.83	0.65	0.79
5	A_g	868	824	0.00	34.33	0.08	0.14
6	A_g	452	429	0.00	4.65	0.43	0.60
7	A_u	952	904	0.00	0.00	0.00	0.00
8	A_u	433	411	0.00	0.00	0.00	0.00
9	B_1g	814	773	0.00	0.19	0.75	0.86
10	B_1u	3239	3076	2.28	0.00	0.32	0.49
11	B_1u	1550	1472	261.89	0.00	0.00	0.00
12	B_1u	1246	1183	158.58	0.00	0.00	0.00
13	B_1u	1028	976	1.85	0.00	0.00	0.00
14	B_1u	757	719	52.84	0.00	0.00	0.00
15	B_2g	923	876	0.00	0.27	0.75	0.86
16	B_2g	694	659	0.00	0.67	0.75	0.86
17	B_2g	382	363	0.00	3.33	0.75	0.86
18	B_2u	3254	3090	0.04	0.00	0.26	0.41
19	B_2u	1472	1398	1.08	0.00	0.52	0.68
20	B_2u	1431	1359	0.01	0.00	0.53	0.70
21	B_2u	1103	1047	12.45	0.00	0.49	0.65
22	B_2u	349	331	4.06	0.00	0.00	0.00
23	B_3g	3242	3078	0.00	112.41	0.75	0.86
24	B_3g	1661	1577	0.00	5.70	0.75	0.86
25	B_3g	1294	1229	0.00	1.76	0.75	0.86
26	B_3g	640	608	0.00	6.62	0.75	0.86
27	B_3g	442	420	0.00	0.04	0.75	0.86
28	B_3u	849	806	80.42	0.00	0.00	0.00
29	B_3u	519	493	16.83	0.00	0.00	0.00
30	B_3u	160	152	1.40	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.368
C2	0.000	-1.368
C3	1.213	0.696
C4	-1.213	0.696
C5	-1.213	-0.696
C6	1.213	-0.696
F7	0.000	2.713
F8	0.000	-2.713
H9	2.135	1.257
H10	-2.135	1.257
H11	-2.135	-1.257
H12	2.135	-1.257

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7363	1.3865	1.3865	2.3943	2.3943	1.3446	4.0809	2.1383	2.1383	3.3843	3.3843
C2	2.7363		2.3943	2.3943	1.3865	1.3865	4.0809	1.3446	3.3843	3.3843	2.1383	2.1383
C3	1.3865	2.3943		2.4257	2.7970	1.3926	2.3531	3.6184	1.0798	3.3949	3.8766	2.1606
C4	1.3865	2.3943	2.4257		1.3926	2.7970	2.3531	3.6184	3.3949	1.0798	2.1606	3.8766
C5	2.3943	1.3865	2.7970	1.3926		2.4257	3.6184	2.3531	3.8766	2.1606	1.0798	3.3949
C6	2.3943	1.3865	1.3926	2.7970	2.4257		3.6184	2.3531	2.1606	3.8766	3.3949	1.0798
F7	1.3446	4.0809	2.3531	2.3531	3.6184	3.6184		5.4255	2.5841	2.5841	4.5081	4.5081
F8	4.0809	1.3446	3.6184	3.6184	2.3531	2.3531	5.4255		4.5081	4.5081	2.5841	2.5841
H9	2.1383	3.3843	1.0798	3.3949	3.8766	2.1606	2.5841	4.5081		4.2708	4.9563	2.5150
H10	2.1383	3.3843	3.3949	1.0798	2.1606	3.8766	2.5841	4.5081	4.2708		2.5150	4.9563
H11	3.3843	2.1383	3.8766	2.1606	1.0798	3.3949	4.5081	2.5841	4.9563	2.5150		4.2708
H12	3.3843	2.1383	2.1606	3.8766	3.3949	1.0798	4.5081	2.5841	2.5150	4.9563	4.2708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.984	C1	C3	H9	119.703
C1	C4	C5	118.984	C1	C4	H10	119.703
C2	C5	C4	118.984	C2	C5	H11	119.703
C2	C6	C3	118.984	C2	C6	H12	119.703
C3	C1	C4	122.031	C3	C1	F7	118.984
C3	C6	H12	121.312	C4	C1	F7	118.984
C4	C5	H11	121.312	C5	C2	C6	122.031
C5	C2	F8	118.984	C5	C4	H10	121.312
C6	C2	F8	118.984	C6	C3	H9	121.312

All results from a given calculation for C₆H₄F₂ (1,4-difluorobenzene)

using model chemistry: MP2/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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All results from a given calculation for C6H4F2 (1,4-difluorobenzene)

using model chemistry: MP2/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₄F₂ (1,4-difluorobenzene)