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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	-498.788740
Energy at 298.15K	-498.788594
HF Energy	-498.788740
Nuclear repulsion energy	38.121421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2883	2796	90.64
2	A'	1221	1184	5.43
3	A'	791	768	96.28

Atom	x (Å)	y (Å)
C1	0.046	1.214
Cl2	0.046	-0.512
H3	-1.059	1.427

	C1	Cl2	H3
C1		1.7262	1.1250
Cl2	1.7262		2.2322
H3	1.1250	2.2322

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: B3LYPultrafine/cc-pVDZ

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	-498.782942
Energy at 298.15K	-498.782783
HF Energy	-498.782942
Nuclear repulsion energy	38.580762

Number	Element	Mulliken
1	C	-0.114
2	Cl	0.023
3	H	0.091

	x	y	z	Total
	-1.455	-0.555	0.000	1.557
CHELPG
AIM
ESP

	x	y	z
x	2.392	-0.358	0.000
y	-0.358	4.681	0.000
z	0.000	0.000	1.856

<r²>	28.379
(<r²>)^1/2	5.327

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")