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	hartrees
Energy at 0K	-176.500456
Energy at 298.15K
HF Energy	-176.316376
Nuclear repulsion energy	55.569870

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	3499	3499	96.37	24.96	0.25	0.40
2	Σ	2290	2290	135.28	82.04	0.03	0.05
3	Σ	1078	1078	78.71	10.16	0.17	0.29
4	Π	613	613	46.95	0.86	0.75	0.86
4	Π	613	613	46.95	0.86	0.75	0.86
5	Π	392	392	0.75	6.31	0.75	0.86
5	Π	392	392	0.75	6.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.094
C2	0.000	0.000	-1.291
F3	0.000	0.000	1.184
H4	0.000	0.000	-2.350

	C1	C2	F3	H4
C1		1.1966	1.2785	2.2554
C2	1.1966		2.4751	1.0588
F3	1.2785	2.4751		3.5340
H4	2.2554	1.0588	3.5340

Number	Element	Mulliken
1	C	0.848
2	C	-1.083
3	F	-0.712
4	H	0.948

All results from a given calculation for HCCF (Fluoroacetylene)

using model chemistry: B2PLYP/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>	38.064
(<r²>)^1/2	6.170