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	hartrees
Energy at 0K	-352.039206
Energy at 298.15K
HF Energy	-352.039206
Nuclear repulsion energy	166.378244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	2452	2375	0.00	593.81	0.26	0.42
2	Σ_g	1443	1397	0.00	45.06	0.36	0.53
3	Σ_g	563	545	0.00	9.69	0.22	0.36
4	Σ_u	2357	2283	396.64	0.00	0.00	0.00
5	Σ_u	1087	1052	343.16	0.00	0.00	0.00
6	Π_g	414	400	0.00	17.64	0.75	0.86
6	Π_g	414	400	0.00	17.64	0.75	0.86
7	Π_g	304	294	0.00	16.36	0.75	0.86
7	Π_g	304	294	0.00	16.36	0.75	0.86
8	Π_u	348	337	0.72	0.00	0.00	0.00
8	Π_u	348	337	0.72	0.00	0.00	0.00
9	Π_u	111	108	0.73	0.00	0.00	0.00
9	Π_u	111	108	0.73	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.681
C2	0.000	0.000	-0.681
C3	0.000	0.000	1.883
C4	0.000	0.000	-1.883
F5	0.000	0.000	3.161
F6	0.000	0.000	-3.161

	C1	C2	C3	C4	F5	F6
C1		1.3628	1.2020	2.5648	2.4791	3.8419
C2	1.3628		2.5648	1.2020	3.8419	2.4791
C3	1.2020	2.5648		3.7668	1.2771	5.0440
C4	2.5648	1.2020	3.7668		5.0440	1.2771
F5	2.4791	3.8419	1.2771	5.0440		6.3211
F6	3.8419	2.4791	5.0440	1.2771	6.3211

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	180.000		C1	C3	F5	180.000
C2	C1	C3	180.000		C2	C4	F6	180.000

All results from a given calculation for C₄F₂ (difluorobutadiyne)

using model chemistry: TPSSh/cc-pVTZ

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	-0.079
2	C	-0.079
3	C	0.154
4	C	0.154
5	F	-0.075
6	F	-0.075

<r²>	246.612
(<r²>)^1/2	15.704

All results from a given calculation for C4F2 (difluorobutadiyne)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₄F₂ (difluorobutadiyne)