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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	-496.276331
Energy at 298.15K	-496.276120
HF Energy	-496.276331
Nuclear repulsion energy	35.783924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2875	2756	79.59
2	A'	1269	1217	13.14
3	A'	634	608	129.12

Atom	x (Å)	y (Å)
C1	0.046	1.309
Cl2	0.046	-0.549
H3	-1.065	1.473

	C1	Cl2	H3
C1		1.8575	1.1233
Cl2	1.8575		2.3070
H3	1.1233	2.3070

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: M06-2X/3-21G

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	-496.276591
Energy at 298.15K	-496.276408
HF Energy	-496.276591
Nuclear repulsion energy	36.823082

Number	Element	Mulliken
1	C	-0.222
2	Cl	0.006
3	H	0.216

	x	y	z	Total
	-1.714	0.585	0.000	1.811
CHELPG
AIM
ESP

	x	y	z
x	1.955	-0.383	0.000
y	-0.383	5.019	0.000
z	0.000	0.000	1.470

<r²>	30.903
(<r²>)^1/2	5.559

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: M06-2X/3-21G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")