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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	-497.827235
Energy at 298.15K	-497.827110
HF Energy	-497.827235
Nuclear repulsion energy	38.433736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	2879	56.03
2	A'	1303	1183	6.56
3	A'	835	758	134.90

Atom	x (Å)	y (Å)
C1	0.045	1.203
Cl2	0.045	-0.510
H3	-1.030	1.447

	C1	Cl2	H3
C1		1.7123	1.1021
Cl2	1.7123		2.2321
H3	1.1021	2.2321

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: HF/cc-pVDZ

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	-497.851627
Energy at 298.15K	-497.851493
HF Energy	-497.851627
Nuclear repulsion energy	38.447354

Number	Element	Mulliken
1	C	-0.040
2	Cl	-0.061
3	H	0.101

	x	y	z	Total
	-1.642	-0.071	0.000	1.644
CHELPG
AIM
ESP

	x	y	z
x	2.181	-0.338	0.000
y	-0.338	4.342	0.000
z	0.000	0.000	1.872

<r²>	28.266
(<r²>)^1/2	5.317

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: HF/cc-pVDZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")