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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	-498.745470
Energy at 298.15K	-498.745335
HF Energy	-498.745470
Nuclear repulsion energy	38.752686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2903	2792	69.76
2	A'	1227	1180	8.02
3	A'	821	789	85.78

Atom	x (Å)	y (Å)
C1	0.045	1.192
Cl2	0.045	-0.504
H3	-1.042	1.421

	C1	Cl2	H3
C1		1.6958	1.1116
Cl2	1.6958		2.2114
H3	1.1116	2.2114

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: B3PW91/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	-498.745222
Energy at 298.15K	-498.745072
HF Energy	-498.745222
Nuclear repulsion energy	39.134137

Number	Element	Mulliken
1	C	-0.157
2	Cl	0.046
3	H	0.111

	x	y	z	Total
	-1.440	-0.674	0.000	1.590
CHELPG
AIM
ESP

	x	y	z
x	2.948	-0.241	0.000
y	-0.241	5.099	0.000
z	0.000	0.000	2.486

<r²>	27.923
(<r²>)^1/2	5.284

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")