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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	-498.570290
Energy at 298.15K	-498.570159
HF Energy	-498.570290
Nuclear repulsion energy	38.513489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2915	2803	82.70
2	A'	1225	1177	6.34
3	A'	836	804	98.98

Atom	x (Å)	y (Å)
C1	0.046	1.200
Cl2	0.046	-0.507
H3	-1.057	1.417

	C1	Cl2	H3
C1		1.7063	1.1245
Cl2	1.7063		2.2179
H3	1.1245	2.2179

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: PBE1PBE/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	-498.571703
Energy at 298.15K	-498.571556
HF Energy	-498.571703
Nuclear repulsion energy	38.864663

Number	Element	Mulliken
1	C	-0.137
2	Cl	0.029
3	H	0.108

	x	y	z	Total
	-1.488	-0.606	0.000	1.607
CHELPG
AIM
ESP

	x	y	z
x	2.385	-0.347	0.000
y	-0.347	4.617	0.000
z	0.000	0.000	1.865

<r²>	28.052
(<r²>)^1/2	5.296

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")