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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	-498.760558
Energy at 298.15K	-498.760409
HF Energy	-498.760558
Nuclear repulsion energy	38.109097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2883	2762	101.64
2	A'	1265	1212	7.61
3	A'	782	750	107.45

Atom	x (Å)	y (Å)
C1	0.046	1.215
Cl2	0.046	-0.513
H3	-1.050	1.435

	C1	Cl2	H3
C1		1.7276	1.1180
Cl2	1.7276		2.2351
H3	1.1180	2.2351

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: B3LYPultrafine/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	-498.756996
Energy at 298.15K	-498.756841
HF Energy	-498.756996
Nuclear repulsion energy	38.673492

Number	Element	Mulliken
1	C	-0.218
2	Cl	0.051
3	H	0.167

	x	y	z	Total
	-1.486	-0.445	0.000	1.551
CHELPG
AIM
ESP

	x	y	z
x	2.343	-0.390	0.000
y	-0.390	4.581	0.000
z	0.000	0.000	1.825

<r²>	28.429
(<r²>)^1/2	5.332

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")