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	hartrees
Energy at 0K	-176.361287
Energy at 298.15K
HF Energy	-176.361287
Nuclear repulsion energy	55.413397

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	3527	3391	106.53	24.19	0.24	0.38
2	Σ	2359	2268	117.32	36.68	0.23	0.38
3	Σ	1102	1060	83.16	8.30	0.23	0.37
4	Π	627	603	45.73	0.24	0.75	0.86
4	Π	627	603	45.73	0.24	0.75	0.86
5	Π	423	407	1.82	11.36	0.75	0.86
5	Π	423	407	1.82	11.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.091
C2	0.000	0.000	-1.295
F3	0.000	0.000	1.187
H4	0.000	0.000	-2.365

	C1	C2	F3	H4
C1		1.2038	1.2774	2.2743
C2	1.2038		2.4813	1.0705
F3	1.2774	2.4813		3.5518
H4	2.2743	1.0705	3.5518

Number	Element	Mulliken
1	C	0.019
2	C	-0.021
3	F	-0.040
4	H	0.042

All results from a given calculation for HCCF (Fluoroacetylene)

using model chemistry: PBE1PBE/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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<r²>	37.944
(<r²>)^1/2	6.160