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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	-498.770951
Energy at 298.15K	-498.770779
HF Energy	-498.770951
Nuclear repulsion energy	37.679105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2769	2762	121.32
2	A'	1227	1224	3.67
3	A'	723	722	94.46

Atom	x (Å)	y (Å)
C1	0.046	1.230
Cl2	0.046	-0.519
H3	-1.059	1.441

	C1	Cl2	H3
C1		1.7492	1.1247
Cl2	1.7492		2.2498
H3	1.1247	2.2498

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: BLYP/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	-498.761843
Energy at 298.15K	-498.761668
HF Energy	-498.761843
Nuclear repulsion energy	38.408194

Number	Element	Mulliken
1	C	-0.271
2	Cl	0.060
3	H	0.210

	x	y	z	Total
	-1.534	-0.530	0.000	1.623
CHELPG
AIM
ESP

	x	y	z
x	2.437	-0.331	0.000
y	-0.331	5.206	0.000
z	0.000	0.000	1.836

<r²>	29.155
(<r²>)^1/2	5.400

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: BLYP/6-311G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")