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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	-498.563575
Energy at 298.15K	-498.563440
HF Energy	-498.563575
Nuclear repulsion energy	38.490537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2903	2771	93.94
2	A'	1250	1192	9.21
3	A'	823	785	108.38

Atom	x (Å)	y (Å)
C1	0.046	1.201
Cl2	0.046	-0.508
H3	-1.049	1.424

	C1	Cl2	H3
C1		1.7082	1.1176
Cl2	1.7082		2.2202
H3	1.1176	2.2202

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: HSEh1PBE/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	-498.568102
Energy at 298.15K	-498.567958
HF Energy	-498.568102
Nuclear repulsion energy	38.952073

Number	Element	Mulliken
1	C	-0.212
2	Cl	0.066
3	H	0.146

	x	y	z	Total
	-1.509	-0.516	0.000	1.595
CHELPG
AIM
ESP

	x	y	z
x	2.354	-0.386	0.000
y	-0.386	4.526	0.000
z	0.000	0.000	1.841

<r²>	28.100
(<r²>)^1/2	5.301

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")