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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	-138.250249
Energy at 298.15K
HF Energy	-138.250249
Nuclear repulsion energy	26.793213

Atom	x (Å)	y (Å)
H1	-1.057	0.956
C2	0.070	0.732
F3	0.070	-0.594

	H1	C2	F3
H1		1.1493	1.9168
C2	1.1493		1.3263
F3	1.9168	1.3263

Number	Element	Mulliken
1	H	0.109
2	C	0.030
3	F	-0.139

All results from a given calculation for HCF (Fluoromethylene)

using model chemistry: PBEPBEultrafine/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	-138.233793
Energy at 298.15K	-138.233649
HF Energy	-138.233793
Nuclear repulsion energy	26.691532

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'	3051	3000	11.18	90.00	0.26	0.41
2	A'	1272	1251	75.42	5.97	0.25	0.40
3	A'	1090	1072	24.03	10.76	0.74	0.85

	x	y	z	Total
	-1.225	-0.448	0.000	1.305
CHELPG
AIM
ESP

	x	y	z
x	2.071	-0.377	0.000
y	-0.377	1.844	0.000
z	0.000	0.000	1.298

<r²>	15.568
(<r²>)^1/2	3.946

	H1	C2	F3
H1		1.1011	2.1161
C2	1.1011		1.3256
F3	2.1161	1.3256

All results from a given calculation for HCF (Fluoromethylene)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")