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	hartrees
Energy at 0K	-176.422510
Energy at 298.15K
HF Energy	-176.422510
Nuclear repulsion energy	55.290485

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	3413	3413	96.71	25.64	0.28	0.43
2	Σ	2256	2256	139.39	90.55	0.02	0.05
3	Σ	1061	1061	77.46	11.04	0.19	0.31
4	Π	569	569	46.85	0.51	0.75	0.86
4	Π	569	569	46.85	0.51	0.75	0.86
5	Π	364	364	1.75	6.72	0.75	0.86
5	Π	364	364	1.75	6.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.093
C2	0.000	0.000	-1.297
F3	0.000	0.000	1.190
H4	0.000	0.000	-2.366

	C1	C2	F3	H4
C1		1.2037	1.2834	2.2720
C2	1.2037		2.4871	1.0683
F3	1.2834	2.4871		3.5554
H4	2.2720	1.0683	3.5554

Number	Element	Mulliken
1	C	0.785
2	C	-0.932
3	F	-0.700
4	H	0.848

All results from a given calculation for HCCF (Fluoroacetylene)

using model chemistry: PBEPBEultrafine/daug-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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<r²>	38.358
(<r²>)^1/2	6.193