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	hartrees
Energy at 0K	-423.191540
Energy at 298.15K
HF Energy	-422.801817
Nuclear repulsion energy	333.767018

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	3527	3076	0.00	132.64	0.19	0.31
2	A_g	1774	1546	0.00	23.07	0.71	0.83
3	A_g	1434	1251	0.00	7.95	0.20	0.34
4	A_g	1242	1082	0.00	10.63	0.67	0.80
5	A_g	895	780	0.00	21.96	0.10	0.18
6	A_g	456	398	0.00	2.74	0.48	0.65
7	A_u	1043	910	0.00	0.00	0.00	0.00
8	A_u	442	386	0.00	0.00	0.72	0.84
9	B_1g	902	786	0.00	5.75	0.75	0.86
10	B_1u	3513	3063	1.63	0.00	0.00	0.00
11	B_1u	1676	1461	142.73	0.00	0.00	0.00
12	B_1u	1410	1229	33.44	0.00	0.00	0.00
13	B_1u	1073	935	1.86	0.00	0.00	0.00
14	B_1u	785	684	4.62	0.00	0.00	0.00
15	B_2g	1016	886	0.00	2.80	0.75	0.86
16	B_2g	752	655	0.00	0.00	0.75	0.86
17	B_2g	389	339	0.00	1.31	0.75	0.86
18	B_2u	3526	3074	16.42	0.00	0.00	0.00
19	B_2u	1519	1325	0.03	0.00	0.00	0.00
20	B_2u	1214	1059	8.16	0.00	0.00	0.00
21	B_2u	1166	1016	4.67	0.00	0.00	0.00
22	B_2u	340	296	2.64	0.00	0.00	0.00
23	B_3g	3515	3065	0.00	74.67	0.75	0.86
24	B_3g	1683	1468	0.00	6.14	0.75	0.86
25	B_3g	1391	1213	0.00	2.50	0.75	0.86
26	B_3g	675	589	0.00	5.76	0.75	0.86
27	B_3g	437	381	0.00	0.53	0.75	0.86
28	B_3u	876	763	36.45	0.00	0.00	0.00
29	B_3u	537	468	0.61	0.00	0.00	0.00
30	B_3u	164	143	0.53	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.417
C2	0.000	-1.417
C3	1.236	0.706
C4	-1.236	0.706
C5	-1.236	-0.706
C6	1.236	-0.706
F7	0.000	2.790
F8	0.000	-2.790
H9	2.182	1.267
H10	-2.182	1.267
H11	-2.182	-1.267
H12	2.182	-1.267

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.8334	1.4258	1.4258	2.4559	2.4559	1.3729	4.2064	2.1875	2.1875	3.4592	3.4592
C2	2.8334		2.4559	2.4559	1.4258	1.4258	4.2064	1.3729	3.4592	3.4592	2.1875	2.1875
C3	1.4258	2.4559		2.4717	2.8462	1.4112	2.4229	3.7073	1.1005	3.4641	3.9467	2.1881
C4	1.4258	2.4559	2.4717		1.4112	2.8462	2.4229	3.7073	3.4641	1.1005	2.1881	3.9467
C5	2.4559	1.4258	2.8462	1.4112		2.4717	3.7073	2.4229	3.9467	2.1881	1.1005	3.4641
C6	2.4559	1.4258	1.4112	2.8462	2.4717		3.7073	2.4229	2.1881	3.9467	3.4641	1.1005
F7	1.3729	4.2064	2.4229	2.4229	3.7073	3.7073		5.5793	2.6610	2.6610	4.6065	4.6065
F8	4.2064	1.3729	3.7073	3.7073	2.4229	2.4229	5.5793		4.6065	4.6065	2.6610	2.6610
H9	2.1875	3.4592	1.1005	3.4641	3.9467	2.1881	2.6610	4.6065		4.3648	5.0471	2.5342
H10	2.1875	3.4592	3.4641	1.1005	2.1881	3.9467	2.6610	4.6065	4.3648		2.5342	5.0471
H11	3.4592	2.1875	3.9467	2.1881	1.1005	3.4641	4.6065	2.6610	5.0471	2.5342		4.3648
H12	3.4592	2.1875	2.1881	3.9467	3.4641	1.1005	4.6065	2.6610	2.5342	5.0471	4.3648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.916	C1	C3	H9	119.407
C1	C4	C5	119.916	C1	C4	H10	119.407
C2	C5	C4	119.916	C2	C5	H11	119.407
C2	C6	C3	119.916	C2	C6	H12	119.407
C3	C1	C4	120.168	C3	C1	F7	119.916
C3	C6	H12	120.677	C4	C1	F7	119.916
C4	C5	H11	120.677	C5	C2	C6	120.168
C5	C2	F8	119.916	C5	C4	H10	120.677
C6	C2	F8	119.916	C6	C3	H9	120.677

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

using model chemistry: MP2/STO-3G

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/STO-3G

States and conformations

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