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	hartrees
Energy at 0K	-349.631283
Energy at 298.15K
HF Energy	-349.631283
Nuclear repulsion energy	163.960285

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	2445	2423	0.00	392.19	0.34	0.50
2	Σ_g	1452	1438	0.00	38.18	0.32	0.49
3	Σ_g	563	557	0.00	12.36	0.28	0.44
4	Σ_u	2342	2321	199.26	0.00	0.00	0.00
5	Σ_u	1091	1081	188.12	0.00	0.00	0.00
6	Π_g	538	533	0.00	46.56	0.75	0.86
6	Π_g	538	533	0.00	46.56	0.75	0.86
7	Π_g	322	319	0.00	5.33	0.75	0.86
7	Π_g	322	319	0.00	5.33	0.75	0.86
8	Π_u	405	401	0.27	0.00	0.00	0.00
8	Π_u	405	401	0.27	0.00	0.00	0.00
9	Π_u	97	96	0.58	0.00	0.00	0.00
9	Π_u	97	96	0.58	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.678
C2	0.000	0.000	-0.678
C3	0.000	0.000	1.895
C4	0.000	0.000	-1.895
F5	0.000	0.000	3.207
F6	0.000	0.000	-3.207

	C1	C2	C3	C4	F5	F6
C1		1.3554	1.2170	2.5725	2.5290	3.8844
C2	1.3554		2.5725	1.2170	3.8844	2.5290
C3	1.2170	2.5725		3.7895	1.3119	5.1014
C4	2.5725	1.2170	3.7895		5.1014	1.3119
F5	2.5290	3.8844	1.3119	5.1014		6.4133
F6	3.8844	2.5290	5.1014	1.3119	6.4133

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: PBEPBEultrafine/3-21G

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	0.327
2	C	0.327
3	C	-0.113
4	C	-0.113
5	F	-0.214
6	F	-0.214

<r²>	252.295
(<r²>)^1/2	15.884

All results from a given calculation for C4F2 (difluorobutadiyne)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for C₄F₂ (difluorobutadiyne)