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	hartrees
Energy at 0K	-426.813715
Energy at 298.15K
HF Energy	-426.060674
Nuclear repulsion energy	337.184659

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	3251	3093	0.00	219.25	0.16	0.28
2	A_g	1643	1563	0.00	7.34	0.67	0.80
3	A_g	1307	1243	0.00	13.04	0.24	0.38
4	A_g	1216	1157	0.00	6.82	0.69	0.82
5	A_g	862	820	0.00	29.89	0.11	0.20
6	A_g	466	443	0.00	5.25	0.41	0.58
7	A_u	967	920	0.00	0.00	0.00	0.00
8	A_u	453	431	0.00	0.00	0.50	0.00
9	B_1g	845	804	0.00	6.61	0.75	0.86
10	B_1u	3234	3077	2.67	0.00	0.70	0.83
11	B_1u	1571	1494	173.36	0.00	0.44	0.61
12	B_1u	1288	1226	84.95	0.00	0.44	0.61
13	B_1u	1048	997	0.37	0.00	0.43	0.60
14	B_1u	757	720	31.68	0.00	0.00	0.00
15	B_2g	932	886	0.00	3.04	0.75	0.86
16	B_2g	710	676	0.00	0.03	0.75	0.86
17	B_2g	396	377	0.00	3.47	0.75	0.86
18	B_2u	3249	3091	0.26	0.00	0.34	0.51
19	B_2u	1439	1369	0.02	0.00	0.75	0.86
20	B_2u	1317	1253	0.90	0.00	0.75	0.86
21	B_2u	1137	1082	13.27	0.00	0.75	0.86
22	B_2u	331	315	5.05	0.00	0.00	0.00
23	B_3g	3235	3078	0.00	104.08	0.75	0.86
24	B_3g	1601	1523	0.00	6.95	0.75	0.86
25	B_3g	1350	1284	0.00	1.37	0.75	0.86
26	B_3g	671	638	0.00	7.02	0.75	0.86
27	B_3g	437	416	0.00	0.49	0.75	0.86
28	B_3u	864	822	130.82	0.00	0.00	0.00
29	B_3u	530	504	12.98	0.00	0.00	0.00
30	B_3u	163	155	2.05	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.390
C2	0.000	-1.390
C3	1.216	0.701
C4	-1.216	0.701
C5	-1.216	-0.701
C6	1.216	-0.701
F7	0.000	2.773
F8	0.000	-2.773
H9	2.146	1.259
H10	-2.146	1.259
H11	-2.146	-1.259
H12	2.146	-1.259

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7798	1.3978	1.3978	2.4192	2.4192	1.3829	4.1626	2.1497	2.1497	3.4091	3.4091
C2	2.7798		2.4192	2.4192	1.3978	1.3978	4.1626	1.3829	3.4091	3.4091	2.1497	2.1497
C3	1.3978	2.4192		2.4328	2.8081	1.4024	2.4023	3.6808	1.0840	3.4081	3.8919	2.1695
C4	1.3978	2.4192	2.4328		1.4024	2.8081	2.4023	3.6808	3.4081	1.0840	2.1695	3.8919
C5	2.4192	1.3978	2.8081	1.4024		2.4328	3.6808	2.4023	3.8919	2.1695	1.0840	3.4081
C6	2.4192	1.3978	1.4024	2.8081	2.4328		3.6808	2.4023	2.1695	3.8919	3.4081	1.0840
F7	1.3829	4.1626	2.4023	2.4023	3.6808	3.6808		5.5455	2.6259	2.6259	4.5673	4.5673
F8	4.1626	1.3829	3.6808	3.6808	2.4023	2.4023	5.5455		4.5673	4.5673	2.6259	2.6259
H9	2.1497	3.4091	1.0840	3.4081	3.8919	2.1695	2.6259	4.5673		4.2915	4.9758	2.5183
H10	2.1497	3.4091	3.4081	1.0840	2.1695	3.8919	2.6259	4.5673	4.2915		2.5183	4.9758
H11	3.4091	2.1497	3.8919	2.1695	1.0840	3.4081	4.5673	2.6259	4.9758	2.5183		4.2915
H12	3.4091	2.1497	2.1695	3.8919	3.4081	1.0840	4.5673	2.6259	2.5183	4.9758	4.2915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.517	C1	C3	H9	119.504
C1	C4	C5	119.517	C1	C4	H10	119.504
C2	C5	C4	119.517	C2	C5	H11	119.504
C2	C6	C3	119.517	C2	C6	H12	119.504
C3	C1	C4	120.966	C3	C1	F7	119.517
C3	C6	H12	120.980	C4	C1	F7	119.517
C4	C5	H11	120.980	C5	C2	C6	120.966
C5	C2	F8	119.517	C5	C4	H10	120.980
C6	C2	F8	119.517	C6	C3	H9	120.980

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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