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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	-498.730709
Energy at 298.15K	-498.730537
HF Energy	-498.730709
Nuclear repulsion energy	37.559401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2748	2726	119.21
2	A'	1213	1204	6.45
3	A'	730	725	92.31

Atom	x (Å)	y (Å)
C1	0.046	1.235
Cl2	0.046	-0.520
H3	-1.067	1.433

	C1	Cl2	H3
C1		1.7552	1.1309
Cl2	1.7552		2.2487
H3	1.1309	2.2487

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: BLYP/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	-498.722669
Energy at 298.15K	-498.722497
HF Energy	-498.722669
Nuclear repulsion energy	38.361255

Number	Element	Mulliken
1	C	-0.179
2	Cl	0.058
3	H	0.120

	x	y	z	Total
	-1.379	-0.466	0.000	1.456
CHELPG
AIM
ESP

	x	y	z
x	2.453	-0.388	0.000
y	-0.388	4.776	0.000
z	0.000	0.000	1.823

<r²>	28.889
(<r²>)^1/2	5.375

All results from a given calculation for HCCl (Chloromethylene)

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

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")