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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	-497.831891
Energy at 298.15K	-497.831766
HF Energy	-497.831891
Nuclear repulsion energy	38.531500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	2878	63.75
2	A'	1337	1209	5.34
3	A'	832	752	144.80

Atom	x (Å)	y (Å)
C1	0.044	1.200
Cl2	0.044	-0.509
H3	-1.018	1.451

	C1	Cl2	H3
C1		1.7087	1.0919
Cl2	1.7087		2.2293
H3	1.0919	2.2293

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: HF/6-311G*

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	-497.857480
Energy at 298.15K	-497.857348
HF Energy	-497.857480
Nuclear repulsion energy	38.538555

Number	Element	Mulliken
1	C	-0.197
2	Cl	-0.033
3	H	0.230

	x	y	z	Total
	-1.733	-0.045	0.000	1.733
CHELPG
AIM
ESP

	x	y	z
x	2.095	-0.324	0.000
y	-0.324	4.466	0.000
z	0.000	0.000	1.828

<r²>	28.422
(<r²>)^1/2	5.331

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: HF/6-311G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")