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	hartrees
Energy at 0K	-352.042374
Energy at 298.15K
HF Energy	-352.042374
Nuclear repulsion energy	166.572010

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	2469	2386	0.00	608.37	0.26	0.42
2	Σ_g	1440	1392	0.00	44.01	0.36	0.53
3	Σ_g	563	545	0.00	8.09	0.22	0.36
4	Σ_u	2374	2294	393.75	0.00	0.00	0.00
5	Σ_u	1091	1054	341.40	0.00	0.00	0.00
6	Π_g	446	431	0.00	23.44	0.75	0.86
6	Π_g	446	431	0.00	23.44	0.75	0.86
7	Π_g	309	299	0.00	11.97	0.75	0.86
7	Π_g	309	299	0.00	11.97	0.75	0.86
8	Π_u	374	362	1.03	0.00	0.00	0.00
8	Π_u	374	362	1.03	0.00	0.00	0.00
9	Π_u	112	108	0.56	0.00	0.00	0.00
9	Π_u	112	108	0.56	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.683
C2	0.000	0.000	-0.683
C3	0.000	0.000	1.881
C4	0.000	0.000	-1.881
F5	0.000	0.000	3.157
F6	0.000	0.000	-3.157

	C1	C2	C3	C4	F5	F6
C1		1.3656	1.1980	2.5636	2.4743	3.8399
C2	1.3656		2.5636	1.1980	3.8399	2.4743
C3	1.1980	2.5636		3.7616	1.2763	5.0379
C4	2.5636	1.1980	3.7616		5.0379	1.2763
F5	2.4743	3.8399	1.2763	5.0379		6.3143
F6	3.8399	2.4743	5.0379	1.2763	6.3143

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: B3LYP/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	-0.000
2	C	-0.000
3	C	0.087
4	C	0.087
5	F	-0.087
6	F	-0.087

<r²>	246.391
(<r²>)^1/2	15.697

All results from a given calculation for C4F2 (difluorobutadiyne)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₄F₂ (difluorobutadiyne)