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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	-498.704858
Energy at 298.15K	-498.704713
HF Energy	-498.704858
Nuclear repulsion energy	38.453725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2957	2810	92.47
2	A'	1259	1196	9.43
3	A'	791	752	128.15

Atom	x (Å)	y (Å)
C1	0.045	1.203
Cl2	0.045	-0.508
H3	-1.046	1.423

	C1	Cl2	H3
C1		1.7110	1.1133
Cl2	1.7110		2.2180
H3	1.1133	2.2180

All results from a given calculation for HCCl (Chloromethylene)

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

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	-498.702998
Energy at 298.15K	-498.702857
HF Energy	-498.702998
Nuclear repulsion energy	38.810667

Number	Element	Mulliken
1	C	-0.176
2	Cl	0.037
3	H	0.139

	x	y	z	Total
	-1.504	-0.372	0.000	1.549
CHELPG
AIM
ESP

	x	y	z
x	2.350	-0.387	0.000
y	-0.387	4.542	0.000
z	0.000	0.000	1.848

<r²>	28.151
(<r²>)^1/2	5.306

All results from a given calculation for HCCl (Chloromethylene)

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

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")