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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	-493.190788
Energy at 298.15K	-493.190606
HF Energy	-493.190788
Nuclear repulsion energy	35.637761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2849	2636	101.04
2	A'	1270	1175	10.13
3	A'	797	737	71.15

Atom	x (Å)	y (Å)
C1	0.049	1.311
Cl2	0.049	-0.547
H3	-1.124	1.441

	C1	Cl2	H3
C1		1.8581	1.1797
Cl2	1.8581		2.3081
H3	1.1797	2.3081

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: BLYP/STO-3G

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	-493.180372
Energy at 298.15K	-493.180172
HF Energy	-493.180372
Nuclear repulsion energy	36.524094

Number	Element	Mulliken
1	C	0.035
2	Cl	-0.087
3	H	0.053

	x	y	z	Total
	-1.160	0.496	0.000	1.262
CHELPG
AIM
ESP

	x	y	z
x	0.895	-0.376	0.000
y	-0.376	2.896	0.000
z	0.000	0.000	0.798

<r²>	29.671
(<r²>)^1/2	5.447

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: BLYP/STO-3G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")