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	hartrees
Energy at 0K	-430.487955
Energy at 298.15K
HF Energy	-430.051538
Nuclear repulsion energy	341.196846

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	3237	3237	0.00	277.49	0.18	0.30
2	A_g	1668	1668	0.00	5.71	0.63	0.78
3	A_g	1285	1285	0.00	19.19	0.12	0.21
4	A_g	1172	1172	0.00	6.15	0.66	0.79
5	A_g	868	868	0.00	31.92	0.09	0.17
6	A_g	456	456	0.00	5.03	0.46	0.63
7	A_u	932	932	0.00	0.00	0.00	0.00
8	A_u	432	432	0.00	0.00	0.00	0.00
9	B_1g	809	809	0.00	0.66	0.75	0.86
10	B_1u	3223	3223	7.11	0.00	0.00	0.00
11	B_1u	1556	1556	246.18	0.00	0.00	0.00
12	B_1u	1240	1240	178.03	0.00	0.00	0.00
13	B_1u	1032	1032	2.24	0.00	0.00	0.00
14	B_1u	748	748	60.25	0.00	0.00	0.00
15	B_2g	902	902	0.00	0.68	0.75	0.86
16	B_2g	674	674	0.00	0.49	0.75	0.86
17	B_2g	379	379	0.00	3.55	0.75	0.86
18	B_2u	3237	3237	2.73	0.00	0.00	0.00
19	B_2u	1454	1454	0.34	0.00	0.00	0.00
20	B_2u	1357	1357	0.33	0.00	0.00	0.00
21	B_2u	1115	1115	14.68	0.00	0.00	0.00
22	B_2u	347	347	4.83	0.00	0.00	0.00
23	B_3g	3225	3225	0.00	125.61	0.75	0.86
24	B_3g	1661	1661	0.00	7.39	0.75	0.86
25	B_3g	1313	1313	0.00	1.45	0.75	0.86
26	B_3g	649	649	0.00	7.56	0.75	0.86
27	B_3g	445	445	0.00	0.14	0.75	0.86
28	B_3u	848	848	95.38	0.00	0.00	0.00
29	B_3u	517	517	17.66	0.00	0.00	0.00
30	B_3u	161	161	1.54	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.370
C2	0.000	-1.370
C3	1.214	0.697
C4	-1.214	0.697
C5	-1.214	-0.697
C6	1.214	-0.697
F7	0.000	2.719
F8	0.000	-2.719
H9	2.139	1.260
H10	-2.139	1.260
H11	-2.139	-1.260
H12	2.139	-1.260

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7397	1.3880	1.3880	2.3971	2.3971	1.3495	4.0892	2.1417	2.1417	3.3898	3.3898
C2	2.7397		2.3971	2.3971	1.3880	1.3880	4.0892	1.3495	3.3898	3.3898	2.1417	2.1417
C3	1.3880	2.3971		2.4282	2.7999	1.3941	2.3588	3.6257	1.0827	3.3999	3.8823	2.1645
C4	1.3880	2.3971	2.4282		1.3941	2.7999	2.3588	3.6257	3.3999	1.0827	2.1645	3.8823
C5	2.3971	1.3880	2.7999	1.3941		2.4282	3.6257	2.3588	3.8823	2.1645	1.0827	3.3999
C6	2.3971	1.3880	1.3941	2.7999	2.4282		3.6257	2.3588	2.1645	3.8823	3.3999	1.0827
F7	1.3495	4.0892	2.3588	2.3588	3.6257	3.6257		5.4387	2.5894	2.5894	4.5177	4.5177
F8	4.0892	1.3495	3.6257	3.6257	2.3588	2.3588	5.4387		4.5177	4.5177	2.5894	2.5894
H9	2.1417	3.3898	1.0827	3.3999	3.8823	2.1645	2.5894	4.5177		4.2778	4.9648	2.5199
H10	2.1417	3.3898	3.3999	1.0827	2.1645	3.8823	2.5894	4.5177	4.2778		2.5199	4.9648
H11	3.3898	2.1417	3.8823	2.1645	1.0827	3.3999	4.5177	2.5894	4.9648	2.5199		4.2778
H12	3.3898	2.1417	2.1645	3.8823	3.3999	1.0827	4.5177	2.5894	2.5199	4.9648	4.2778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.993	C1	C3	H9	119.680
C1	C4	C5	118.993	C1	C4	H10	119.680
C2	C5	C4	118.993	C2	C5	H11	119.680
C2	C6	C3	118.993	C2	C6	H12	119.680
C3	C1	C4	122.014	C3	C1	F7	118.993
C3	C6	H12	121.327	C4	C1	F7	118.993
C4	C5	H11	121.327	C5	C2	C6	122.014
C5	C2	F8	118.993	C5	C4	H10	121.327
C6	C2	F8	118.993	C6	C3	H9	121.327

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/6-311G*

States and conformations

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