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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	-496.420657
Energy at 298.15K	-496.420450
HF Energy	-496.420657
Nuclear repulsion energy	36.811495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2634	2617	129.44
2	A'	1232	1224	10.45
3	A'	649	645	93.20

Atom	x (Å)	y (Å)
C1	0.047	1.262
Cl2	0.047	-0.531
H3	-1.079	1.456

	C1	Cl2	H3
C1		1.7935	1.1430
Cl2	1.7935		2.2844
H3	1.1430	2.2844

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: BLYP/3-21G*

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	-496.416386
Energy at 298.15K	-496.416202
HF Energy	-496.416386
Nuclear repulsion energy	38.219739

Number	Element	Mulliken
1	C	-0.222
2	Cl	0.043
3	H	0.179

	x	y	z	Total
	-1.479	-0.374	0.000	1.525
CHELPG
AIM
ESP

	x	y	z
x	2.344	-0.409	0.000
y	-0.409	4.794	0.000
z	0.000	0.000	1.722

<r²>	29.721
(<r²>)^1/2	5.452

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: BLYP/3-21G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")