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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	-498.763048
Energy at 298.15K	-498.762917
HF Energy	-498.763048
Nuclear repulsion energy	38.732030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2929	2796	64.17
2	A'	1239	1183	5.85
3	A'	834	796	91.04

Atom	x (Å)	y (Å)
C1	0.046	1.193
Cl2	0.046	-0.504
H3	-1.047	1.413

	C1	Cl2	H3
C1		1.6970	1.1146
Cl2	1.6970		2.2065
H3	1.1146	2.2065

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-498.764789
Energy at 298.15K	-498.764642
HF Energy	-498.764789
Nuclear repulsion energy	39.117965

Number	Element	Mulliken
1	C	-0.200
2	Cl	0.018
3	H	0.183

	x	y	z	Total
	-1.356	-0.552	0.000	1.464
CHELPG
AIM
ESP

	x	y	z
x	2.756	-0.336	0.000
y	-0.336	4.702	0.000
z	0.000	0.000	2.324

<r²>	27.754
(<r²>)^1/2	5.268

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")