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	hartrees
Energy at 0K	-176.629652
Energy at 298.15K
HF Energy	-176.629652
Nuclear repulsion energy	55.717948

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	3483	3374	98.41	22.05	0.30	0.46
2	Σ	2316	2244	141.94	92.46	0.02	0.05
3	Σ	1081	1047	84.12	9.79	0.18	0.31
4	Π	618	599	49.08	1.16	0.75	0.86
4	Π	618	599	49.08	1.16	0.75	0.86
5	Π	410	397	0.28	6.39	0.75	0.86
5	Π	410	397	0.28	6.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.095
C2	0.000	0.000	-1.286
F3	0.000	0.000	1.181
H4	0.000	0.000	-2.346

	C1	C2	F3	H4
C1		1.1908	1.2767	2.2504
C2	1.1908		2.4676	1.0595
F3	1.2767	2.4676		3.5271
H4	2.2504	1.0595	3.5271

Number	Element	Mulliken
1	C	0.703
2	C	-0.710
3	F	-0.458
4	H	0.465

All results from a given calculation for HCCF (Fluoroacetylene)

using model chemistry: B3LYP/aug-cc-pVQZ

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>	37.899
(<r²>)^1/2	6.156