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	hartrees
Energy at 0K	-428.341980
Energy at 298.15K
HF Energy	-428.341980
Nuclear repulsion energy	340.241640

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	3447	3102	0.00	252.85	0.14	0.25
2	A_g	1808	1627	0.00	5.84	0.51	0.67
3	A_g	1341	1207	0.00	18.72	0.16	0.27
4	A_g	1280	1152	0.00	10.21	0.73	0.85
5	A_g	905	815	0.00	40.84	0.12	0.21
6	A_g	484	435	0.00	7.20	0.50	0.66
7	A_u	1106	996	0.00	0.00	0.00	0.00
8	A_u	479	431	0.00	0.00	0.00	0.00
9	B_1g	946	851	0.00	0.20	0.75	0.86
10	B_1u	3428	3085	4.48	0.00	0.75	0.86
11	B_1u	1674	1507	225.38	0.00	0.00	0.00
12	B_1u	1311	1180	157.12	0.00	0.00	0.00
13	B_1u	1119	1007	8.88	0.00	0.00	0.00
14	B_1u	777	699	69.97	0.00	0.00	0.00
15	B_2g	1090	981	0.00	0.48	0.75	0.86
16	B_2g	799	719	0.00	0.01	0.75	0.86
17	B_2g	410	369	0.00	4.32	0.75	0.86
18	B_2u	3445	3100	2.75	0.00	0.14	0.24
19	B_2u	1558	1402	0.00	0.00	0.00	0.00
20	B_2u	1332	1199	0.72	0.00	0.74	0.85
21	B_2u	1203	1083	12.59	0.00	0.00	0.00
22	B_2u	354	319	11.63	0.00	0.00	0.00
23	B_3g	3429	3086	0.00	95.03	0.75	0.86
24	B_3g	1803	1622	0.00	23.17	0.75	0.86
25	B_3g	1443	1299	0.00	0.28	0.75	0.86
26	B_3g	703	633	0.00	10.14	0.75	0.86
27	B_3g	465	419	0.00	0.16	0.75	0.86
28	B_3u	977	879	146.66	0.00	0.00	0.00
29	B_3u	573	515	26.22	0.00	0.00	0.00
30	B_3u	175	158	5.26	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.357
C2	0.000	-1.357
C3	1.217	0.697
C4	-1.217	0.697
C5	-1.217	-0.697
C6	1.217	-0.697
F7	0.000	2.736
F8	0.000	-2.736
H9	2.130	1.256
H10	-2.130	1.256
H11	-2.130	-1.256
H12	2.130	-1.256

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7146	1.3846	1.3846	2.3880	2.3880	1.3785	4.0931	2.1321	2.1321	3.3712	3.3712
C2	2.7146		2.3880	2.3880	1.3846	1.3846	4.0931	1.3785	3.3712	3.3712	2.1321	2.1321
C3	1.3846	2.3880		2.4343	2.8055	1.3945	2.3742	3.6424	1.0700	3.3932	3.8752	2.1559
C4	1.3846	2.3880	2.4343		1.3945	2.8055	2.3742	3.6424	3.3932	1.0700	2.1559	3.8752
C5	2.3880	1.3846	2.8055	1.3945		2.4343	3.6424	2.3742	3.8752	2.1559	1.0700	3.3932
C6	2.3880	1.3846	1.3945	2.8055	2.4343		3.6424	2.3742	2.1559	3.8752	3.3932	1.0700
F7	1.3785	4.0931	2.3742	2.3742	3.6424	3.6424		5.4715	2.5933	2.5933	4.5244	4.5244
F8	4.0931	1.3785	3.6424	3.6424	2.3742	2.3742	5.4715		4.5244	4.5244	2.5933	2.5933
H9	2.1321	3.3712	1.0700	3.3932	3.8752	2.1559	2.5933	4.5244		4.2595	4.9450	2.5120
H10	2.1321	3.3712	3.3932	1.0700	2.1559	3.8752	2.5933	4.5244	4.2595		2.5120	4.9450
H11	3.3712	2.1321	3.8752	2.1559	1.0700	3.3932	4.5244	2.5933	4.9450	2.5120		4.2595
H12	3.3712	2.1321	2.1559	3.8752	3.3932	1.0700	4.5244	2.5933	2.5120	4.9450	4.2595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.470	C1	C3	H9	120.052
C1	C4	C5	118.470	C1	C4	H10	120.052
C2	C5	C4	118.470	C2	C5	H11	120.052
C2	C6	C3	118.470	C2	C6	H12	120.052
C3	C1	C4	123.060	C3	C1	F7	118.470
C3	C6	H12	121.478	C4	C1	F7	118.470
C4	C5	H11	121.478	C5	C2	C6	123.060
C5	C2	F8	118.470	C5	C4	H10	121.478
C6	C2	F8	118.470	C6	C3	H9	121.478

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

using model chemistry: HF/LANL2DZ

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	0.429
2	C	0.429
3	C	-0.296
4	C	-0.296
5	C	-0.296
6	C	-0.296
7	F	-0.353
8	F	-0.353
9	H	0.258
10	H	0.258
11	H	0.258
12	H	0.258

<r²>	258.370
(<r²>)^1/2	16.074

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

using model chemistry: HF/LANL2DZ

States and conformations

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