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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	-498.597729
Energy at 298.15K	-498.597600
HF Energy	-498.597729
Nuclear repulsion energy	38.856682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2918	2804	67.33
2	A'	1230	1182	8.31
3	A'	837	805	86.96

Atom	x (Å)	y (Å)
C1	0.045	1.188
Cl2	0.045	-0.503
H3	-1.042	1.419

	C1	Cl2	H3
C1		1.6907	1.1117
Cl2	1.6907		2.2079
H3	1.1117	2.2079

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: PBE1PBE/cc-pVTZ

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	-498.599235
Energy at 298.15K	-498.599089
HF Energy	-498.599235
Nuclear repulsion energy	39.214446

Number	Element	Mulliken
1	C	-0.162
2	Cl	0.046
3	H	0.116

	x	y	z	Total
	-1.447	-0.679	0.000	1.598
CHELPG
AIM
ESP

	x	y	z
x	2.939	-0.242	0.000
y	-0.242	5.053	0.000
z	0.000	0.000	2.486

<r²>	27.856
(<r²>)^1/2	5.278

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")