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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	-138.133135
Energy at 298.15K	-138.133020
HF Energy	-137.811347
Nuclear repulsion energy	27.189342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2899	2748	169.30
2	A'	1482	1405	27.81
3	A'	1242	1177	197.27

Atom	x (Å)	y (Å)
H1	-1.022	0.959
C2	0.068	0.722
F3	0.068	-0.588

	H1	C2	F3
H1		1.1160	1.8924
C2	1.1160		1.3092
F3	1.8924	1.3092

All results from a given calculation for HCF (Fluoromethylene)

using model chemistry: MP2/TZVP

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	-138.119125
Energy at 298.15K	-138.118994
HF Energy	-137.822255
Nuclear repulsion energy	26.883140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3239	3070	8.25	88.57	0.23	0.38
2	A'	1280	1213	122.74	2.60	0.39	0.56
3	A'	1170	1109	33.98	8.05	0.75	0.86

	H1	C2	F3
H1		1.0821	2.0953
C2	1.0821		1.3183
F3	2.0953	1.3183

All results from a given calculation for HCF (Fluoromethylene)

using model chemistry: MP2/TZVP

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")