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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	-21.041980
Energy at 298.15K	-21.041826
HF Energy	-21.041980
Nuclear repulsion energy	12.008115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2913	2813	131.64
2	A'	1231	1189	14.60
3	A'	777	750	113.30

Atom	x (Å)	y (Å)
C1	0.046	1.229
Cl2	0.046	-0.518
H3	-1.060	1.437

	C1	Cl2	H3
C1		1.7475	1.1257
Cl2	1.7475		2.2469
H3	1.1257	2.2469

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: B3LYP/CEP-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	-21.036679
Energy at 298.15K	-21.036515
HF Energy	-21.036679
Nuclear repulsion energy	12.092885

Number	Element	Mulliken
1	C	-0.153
2	Cl	-0.010
3	H	0.162

	x	y	z	Total
	-1.726	-0.452	0.000	1.784
CHELPG
AIM
ESP

	x	y	z
x	2.090	-0.289	0.000
y	-0.289	4.968	0.000
z	0.000	0.000	1.896

<r²>	22.719
(<r²>)^1/2	4.766

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: B3LYP/CEP-31G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")