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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	-498.709136
Energy at 298.15K	-498.708992
HF Energy	-498.709136
Nuclear repulsion energy	38.560299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2978	2835	76.89
2	A'	1244	1185	15.17
3	A'	792	754	139.58

Atom	x (Å)	y (Å)
C1	0.045	1.199
Cl2	0.045	-0.507
H3	-1.042	1.424

	C1	Cl2	H3
C1		1.7058	1.1106
Cl2	1.7058		2.2163
H3	1.1106	2.2163

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: M06-2X/6-31+G**

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	-498.706395
Energy at 298.15K	-498.706253
HF Energy	-498.706395
Nuclear repulsion energy	38.843412

Number	Element	Mulliken
1	C	-0.242
2	Cl	0.094
3	H	0.148

	x	y	z	Total
	-1.666	-0.547	0.000	1.753
CHELPG
AIM
ESP

	x	y	z
x	2.826	-0.164	0.000
y	-0.164	5.127	0.000
z	0.000	0.000	2.390

<r²>	28.372
(<r²>)^1/2	5.327

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: M06-2X/6-31+G**

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")