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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	-138.367508
Energy at 298.15K	-138.363710
HF Energy	-138.411284
Nuclear repulsion energy	27.237077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2715	2620	181.63
2	A'	1454	1403	12.95
3	A'	1253	1210	138.47

Atom	x (Å)	y (Å)
H1	-1.039	0.959
C2	0.069	0.718
F3	0.069	-0.585

	H1	C2	F3
H1		1.1340	1.9004
C2	1.1340		1.3030
F3	1.9004	1.3030

All results from a given calculation for HCF (Fluoromethylene)

using model chemistry: G4

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	-138.343669
Energy at 298.15K	-138.339856
HF Energy	-138.391086
Nuclear repulsion energy	27.024620

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'	3098	2990	8.45	80.60	0.26	0.41
2	A'	1306	1260	84.68	4.85	0.23	0.37
3	A'	1119	1080	22.35	7.26	0.75	0.86

Number	Element	Mulliken
1	H	0.110
2	C	-0.119
3	F	0.009

	x	y	z	Total
	-1.246	-0.351	0.000	1.294
CHELPG
AIM
ESP

<r²>	15.300
(<r²>)^1/2	3.912

	H1	C2	F3
H1		1.0927	2.0994
C2	1.0927		1.3078
F3	2.0994	1.3078

All results from a given calculation for HCF (Fluoromethylene)

using model chemistry: G4

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")