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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	-496.470993
Energy at 298.15K	-496.470824
HF Energy	-496.470993
Nuclear repulsion energy	37.832307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2788	2662	102.36
2	A'	1274	1217	15.50
3	A'	724	691	117.11

Atom	x (Å)	y (Å)
C1	0.046	1.223
Cl2	0.046	-0.517
H3	-1.058	1.446

	C1	Cl2	H3
C1		1.7401	1.1261
Cl2	1.7401		2.2522
H3	1.1261	2.2522

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: B1B95/3-21G*

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	-496.475237
Energy at 298.15K	-496.475080
HF Energy	-496.475237
Nuclear repulsion energy	38.849041

Number	Element	Mulliken
1	C	-0.242
2	Cl	0.040
3	H	0.202

	x	y	z	Total
	-1.626	-0.417	0.000	1.679
CHELPG
AIM
ESP

	x	y	z
x	2.241	-0.415	0.000
y	-0.415	4.553	0.000
z	0.000	0.000	1.753

<r²>	28.796
(<r²>)^1/2	5.366

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: B1B95/3-21G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")