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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	-21.010415
Energy at 298.15K	-21.010229
HF Energy	-21.010415
Nuclear repulsion energy	11.473172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2747	2677	161.64
2	A'	1191	1161	12.01
3	A'	690	672	117.96

Atom	x (Å)	y (Å)
C1	0.047	1.300
Cl2	0.047	-0.547
H3	-1.073	1.497

	C1	Cl2	H3
C1		1.8470	1.1371
Cl2	1.8470		2.3303
H3	1.1371	2.3303

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: B3LYP/CEP-121G

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	-21.009823
Energy at 298.15K	-21.009643
HF Energy	-21.009823
Nuclear repulsion energy	11.693932

Number	Element	Mulliken
1	C	-0.125
2	Cl	-0.002
3	H	0.127

	x	y	z	Total
	-1.795	0.199	0.000	1.806
CHELPG
AIM
ESP

	x	y	z
x	2.397	-0.330	0.000
y	-0.330	5.473	0.000
z	0.000	0.000	1.744

<r²>	24.080
(<r²>)^1/2	4.907

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: B3LYP/CEP-121G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")