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	hartrees
Energy at 0K	-176.426418
Energy at 298.15K
HF Energy	-176.426418
Nuclear repulsion energy	55.286830

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	96.17	25.84	0.27	0.43
2	Σ	2253	2253	140.24	86.37	0.03	0.05
3	Σ	1061	1061	77.91	11.12	0.19	0.32
4	Π	563	563	46.93	0.46	0.75	0.86
4	Π	563	563	46.93	0.46	0.75	0.86
5	Π	366	366	1.91	6.80	0.75	0.86
5	Π	366	366	1.91	6.80	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		1.2039	1.2834	2.2724
C2	1.2039		2.4873	1.0685
F3	1.2834	2.4873		3.5558
H4	2.2724	1.0685	3.5558

Number	Element	Mulliken
1	C	0.271
2	C	-0.631
3	F	-0.149
4	H	0.509

All results from a given calculation for HCCF (Fluoroacetylene)

using model chemistry: PBEPBEultrafine/aug-cc-pCVTZ

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>	38.359
(<r²>)^1/2	6.193