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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	-498.539262
Energy at 298.15K	-498.539115
HF Energy	-498.539262
Nuclear repulsion energy	38.165612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2785	2768	77.74
2	A'	1186	1179	5.15
3	A'	792	787	76.41

Atom	x (Å)	y (Å)
C1	0.046	1.211
Cl2	0.046	-0.511
H3	-1.068	1.425

	C1	Cl2	H3
C1		1.7223	1.1343
Cl2	1.7223		2.2340
H3	1.1343	2.2340

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: PBEPBE/aug-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	-498.533692
Energy at 298.15K	-498.533530
HF Energy	-498.533692
Nuclear repulsion energy	38.650705

Number	Element	Mulliken
1	C	-0.182
2	Cl	0.115
3	H	0.067

	x	y	z	Total
	-1.327	-0.720	0.000	1.510
CHELPG
AIM
ESP

	x	y	z
x	3.855	-0.074	0.000
y	-0.074	5.912	0.000
z	0.000	0.000	3.291

<r²>	28.638
(<r²>)^1/2	5.351

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")