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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
2	1	yes	CS	³A^"

	hartrees
Energy at 0K	-138.044703
Energy at 298.15K	-138.044589
HF Energy	-137.753969
Nuclear repulsion energy	27.085862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2843	2667	184.12
2	A'	1482	1391	15.51
3	A'	1278	1199	177.81

Atom	x (Å)	y (Å)
H1	-1.029	0.959
C2	0.069	0.721
F3	0.069	-0.587

	H1	C2	F3
H1		1.1235	1.8966
C2	1.1235		1.3087
F3	1.8966	1.3087

All results from a given calculation for HCF (Fluoromethylene)

using model chemistry: MP3=FULL/6-31G*

States and conformations

State 1 (¹A^')

State 2 (³A^")

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-138.029598
Energy at 298.15K	-138.029466
HF Energy	-137.763980
Nuclear repulsion energy	26.772642

	H1	C2	F3
H1		1.0874	2.1054
C2	1.0874		1.3235
F3	2.1054	1.3235

All results from a given calculation for HCF (Fluoromethylene)

using model chemistry: MP3=FULL/6-31G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")