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	hartrees
Energy at 0K	-351.951150
Energy at 298.15K
HF Energy	-351.951150
Nuclear repulsion energy	165.208646

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	2456	2376	0.00	656.04	0.22	0.37
2	Σ_g	1434	1387	0.00	48.98	0.44	0.61
3	Σ_g	560	542	0.00	12.79	0.15	0.26
4	Σ_u	2353	2276	371.46	0.00	0.00	0.00
5	Σ_u	1067	1032	350.04	0.00	0.00	0.00
6	Π_g	298	288	0.00	7.13	0.75	0.86
6	Π_g	298	288	0.00	7.13	0.75	0.86
7	Π_g	96	93	0.00	23.61	0.75	0.86
7	Π_g	96	93	0.00	23.61	0.75	0.86
8	Π_u	304	295	0.18	0.00	0.00	0.00
8	Π_u	304	295	0.18	0.00	0.00	0.00
9	Π_u	101	98	0.62	0.00	0.00	0.00
9	Π_u	101	98	0.62	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	1.898
C4	0.000	0.000	-1.898
F5	0.000	0.000	3.183
F6	0.000	0.000	-3.183

	C1	C2	C3	C4	F5	F6
C1		1.3690	1.2131	2.5820	2.4982	3.8672
C2	1.3690		2.5820	1.2131	3.8672	2.4982
C3	1.2131	2.5820		3.7951	1.2852	5.0803
C4	2.5820	1.2131	3.7951		5.0803	1.2852
F5	2.4982	3.8672	1.2852	5.0803		6.3654
F6	3.8672	2.4982	5.0803	1.2852	6.3654

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/aug-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	0.992
2	C	0.992
3	C	-0.527
4	C	-0.527
5	F	-0.466
6	F	-0.466

<r²>	250.172
(<r²>)^1/2	15.817

All results from a given calculation for C4F2 (difluorobutadiyne)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄F₂ (difluorobutadiyne)