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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	-138.047569
Energy at 298.15K	-138.047456
HF Energy	-137.755779
Nuclear repulsion energy	27.089797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2876	2676	195.38
2	A'	1486	1383	16.36
3	A'	1275	1187	176.53

Atom	x (Å)	y (Å)
H1	-1.027	0.952
C2	0.068	0.722
F3	0.068	-0.587

	H1	C2	F3
H1		1.1197	1.8895
C2	1.1197		1.3091
F3	1.8895	1.3091

All results from a given calculation for HCF (Fluoromethylene)

using model chemistry: MP3/6-31+G**

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	-138.045124
Energy at 298.15K	-138.044990
HF Energy	-137.774938
Nuclear repulsion energy	26.704876

	H1	C2	F3
H1		1.0821	2.1014
C2	1.0821		1.3288
F3	2.1014	1.3288

All results from a given calculation for HCF (Fluoromethylene)

using model chemistry: MP3/6-31+G**

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")