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	hartrees
Energy at 0K	-351.561853
Energy at 298.15K
HF Energy	-351.561853
Nuclear repulsion energy	164.411324

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	2404	2390	0.00	506.21	0.30	0.47
2	Σ_g	1434	1426	0.00	37.35	0.28	0.43
3	Σ_g	558	555	0.00	12.12	0.28	0.44
4	Σ_u	2307	2294	339.87	0.00	0.00	0.00
5	Σ_u	1065	1058	324.64	0.00	0.00	0.00
6	Π_g	421	419	0.00	20.39	0.75	0.86
6	Π_g	421	419	0.00	20.39	0.75	0.86
7	Π_g	275	273	0.00	22.71	0.75	0.86
7	Π_g	275	273	0.00	22.71	0.75	0.86
8	Π_u	305	303	0.22	0.00	0.00	0.00
8	Π_u	305	303	0.22	0.00	0.00	0.00
9	Π_u	111	110	0.84	0.00	0.00	0.00
9	Π_u	111	110	0.84	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.684
C2	0.000	0.000	-0.684
C3	0.000	0.000	1.909
C4	0.000	0.000	-1.909
F5	0.000	0.000	3.198
F6	0.000	0.000	-3.198

	C1	C2	C3	C4	F5	F6
C1		1.3679	1.2250	2.5929	2.5138	3.8817
C2	1.3679		2.5929	1.2250	3.8817	2.5138
C3	1.2250	2.5929		3.8179	1.2888	5.1067
C4	2.5929	1.2250	3.8179		5.1067	1.2888
F5	2.5138	3.8817	1.2888	5.1067		6.3954
F6	3.8817	2.5138	5.1067	1.2888	6.3954

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/cc-pVDZ

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	0.470
2	C	0.470
3	C	-0.482
4	C	-0.482
5	F	0.012
6	F	0.012

<r²>	251.640
(<r²>)^1/2	15.863

All results from a given calculation for C4F2 (difluorobutadiyne)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₄F₂ (difluorobutadiyne)