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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	-498.543138
Energy at 298.15K	-498.542985
HF Energy	-498.543138
Nuclear repulsion energy	38.143329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2777	2751	109.89
2	A'	1198	1187	5.72
3	A'	774	767	91.61

Atom	x (Å)	y (Å)
C1	0.046	1.213
Cl2	0.046	-0.512
H3	-1.062	1.420

	C1	Cl2	H3
C1		1.7251	1.1277
Cl2	1.7251		2.2276
H3	1.1277	2.2276

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: PBEPBE/6-311G**

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	-498.540243
Energy at 298.15K	-498.540081
HF Energy	-498.540243
Nuclear repulsion energy	38.738484

Number	Element	Mulliken
1	C	-0.217
2	Cl	0.070
3	H	0.147

	x	y	z	Total
	-1.519	-0.663	0.000	1.657
CHELPG
AIM
ESP

	x	y	z
x	2.465	-0.319	0.000
y	-0.319	5.099	0.000
z	0.000	0.000	1.870

<r²>	28.666
(<r²>)^1/2	5.354

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: PBEPBE/6-311G**

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")