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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	-498.540777
Energy at 298.15K	-498.540645
HF Energy	-498.540777
Nuclear repulsion energy	38.505295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2915	2778	95.98
2	A'	1270	1210	8.82
3	A'	827	788	109.74

Atom	x (Å)	y (Å)
C1	0.046	1.200
Cl2	0.046	-0.507
H3	-1.048	1.428

	C1	Cl2	H3
C1		1.7072	1.1173
Cl2	1.7072		2.2233
H3	1.1173	2.2233

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: PBE1PBE/6-31G**

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	-498.545038
Energy at 298.15K	-498.544897
HF Energy	-498.545038
Nuclear repulsion energy	38.963875

Number	Element	Mulliken
1	C	-0.250
2	Cl	0.068
3	H	0.183

	x	y	z	Total
	-1.528	-0.527	0.000	1.616
CHELPG
AIM
ESP

	x	y	z
x	2.335	-0.385	0.000
y	-0.385	4.512	0.000
z	0.000	0.000	1.831

<r²>	28.103
(<r²>)^1/2	5.301

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: PBE1PBE/6-31G**

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")