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	hartrees
Energy at 0K	-429.692410
Energy at 298.15K
HF Energy	-428.498577
Nuclear repulsion energy	340.594098

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	3247	3086	0.00	263.61	0.18	0.30
2	A_g	1671	1588	0.00	6.44	0.58	0.73
3	A_g	1298	1234	0.00	18.67	0.13	0.22
4	A_g	1172	1114	0.00	6.00	0.64	0.78
5	A_g	867	824	0.00	31.13	0.10	0.17
6	A_g	453	430	0.00	4.74	0.47	0.64
7	A_u	883	839	0.00	0.00	0.00	0.00
8	A_u	418	397	0.00	0.00	0.00	0.00
9	B_1g	796	756	0.00	0.66	0.75	0.86
10	B_1u	3233	3073	3.94	0.00	0.48	0.65
11	B_1u	1558	1480	266.31	0.00	0.49	0.66
12	B_1u	1244	1182	156.67	0.00	0.50	0.67
13	B_1u	1029	978	3.95	0.00	0.00	0.00
14	B_1u	751	714	53.76	0.00	0.51	0.67
15	B_2g	845	803	0.00	0.58	0.75	0.86
16	B_2g	580	551	0.00	1.49	0.75	0.86
17	B_2g	362	344	0.00	2.76	0.75	0.86
18	B_2u	3247	3085	0.43	0.00	0.18	0.31
19	B_2u	1470	1397	0.97	0.00	0.50	0.67
20	B_2u	1430	1359	0.15	0.00	0.51	0.67
21	B_2u	1113	1058	15.18	0.00	0.51	0.67
22	B_2u	347	330	4.90	0.00	0.00	0.00
23	B_3g	3236	3075	0.00	118.57	0.75	0.86
24	B_3g	1660	1578	0.00	5.18	0.75	0.86
25	B_3g	1306	1241	0.00	1.53	0.75	0.86
26	B_3g	643	611	0.00	7.52	0.75	0.86
27	B_3g	440	419	0.00	0.09	0.75	0.86
28	B_3u	829	788	103.10	0.00	0.00	0.00
29	B_3u	507	481	18.14	0.00	0.00	0.00
30	B_3u	159	151	1.41	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.374
C2	0.000	-1.374
C3	1.217	0.699
C4	-1.217	0.699
C5	-1.217	-0.699
C6	1.217	-0.699
F7	0.000	2.722
F8	0.000	-2.722
H9	2.145	1.263
H10	-2.145	1.263
H11	-2.145	-1.263
H12	2.145	-1.263

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7480	1.3921	1.3921	2.4040	2.4040	1.3478	4.0958	2.1474	2.1474	3.3992	3.3992
C2	2.7480		2.4040	2.4040	1.3921	1.3921	4.0958	1.3478	3.3992	3.3992	2.1474	2.1474
C3	1.3921	2.4040		2.4349	2.8076	1.3978	2.3610	3.6309	1.0854	3.4090	3.8927	2.1702
C4	1.3921	2.4040	2.4349		1.3978	2.8076	2.3610	3.6309	3.4090	1.0854	2.1702	3.8927
C5	2.4040	1.3921	2.8076	1.3978		2.4349	3.6309	2.3610	3.8927	2.1702	1.0854	3.4090
C6	2.4040	1.3921	1.3978	2.8076	2.4349		3.6309	2.3610	2.1702	3.8927	3.4090	1.0854
F7	1.3478	4.0958	2.3610	2.3610	3.6309	3.6309		5.4436	2.5935	2.5935	4.5255	4.5255
F8	4.0958	1.3478	3.6309	3.6309	2.3610	2.3610	5.4436		4.5255	4.5255	2.5935	2.5935
H9	2.1474	3.3992	1.0854	3.4090	3.8927	2.1702	2.5935	4.5255		4.2891	4.9779	2.5265
H10	2.1474	3.3992	3.4090	1.0854	2.1702	3.8927	2.5935	4.5255	4.2891		2.5265	4.9779
H11	3.3992	2.1474	3.8927	2.1702	1.0854	3.4090	4.5255	2.5935	4.9779	2.5265		4.2891
H12	3.3992	2.1474	2.1702	3.8927	3.4090	1.0854	4.5255	2.5935	2.5265	4.9779	4.2891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.010	C1	C3	H9	119.661
C1	C4	C5	119.010	C1	C4	H10	119.661
C2	C5	C4	119.010	C2	C5	H11	119.661
C2	C6	C3	119.010	C2	C6	H12	119.661
C3	C1	C4	121.980	C3	C1	F7	119.010
C3	C6	H12	121.329	C4	C1	F7	119.010
C4	C5	H11	121.329	C5	C2	C6	121.980
C5	C2	F8	119.010	C5	C4	H10	121.329
C6	C2	F8	119.010	C6	C3	H9	121.329

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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