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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	-498.726248
Energy at 298.15K	-498.726047
HF Energy	-498.726248
Nuclear repulsion energy	35.948843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2811	2703	165.29
2	A'	1199	1152	15.12
3	A'	669	643	105.30

Atom	x (Å)	y (Å)
C1	0.046	1.297
Cl2	0.046	-0.546
H3	-1.069	1.499

	C1	Cl2	H3
C1		1.8430	1.1340
Cl2	1.8430		2.3294
H3	1.1340	2.3294

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: B3LYP/SDD

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	-498.726346
Energy at 298.15K	-498.726150
HF Energy	-498.726346
Nuclear repulsion energy	36.928241

Number	Element	Mulliken
1	C	-0.152
2	Cl	-0.024
3	H	0.176

	x	y	z	Total
	-1.852	0.070	0.000	1.854
CHELPG
AIM
ESP

	x	y	z
x	1.913	-0.302	0.000
y	-0.302	4.983	0.000
z	0.000	0.000	1.532

<r²>	30.680
(<r²>)^1/2	5.539

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: B3LYP/SDD

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")