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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	-493.206857
Energy at 298.15K	-493.206702
HF Energy	-493.206857
Nuclear repulsion energy	36.279828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3027	2679	75.34
2	A'	1322	1170	13.53
3	A'	859	760	90.61

Atom	x (Å)	y (Å)
C1	0.048	1.285
Cl2	0.048	-0.538
H3	-1.106	1.430

	C1	Cl2	H3
C1		1.8231	1.1633
Cl2	1.8231		2.2812
H3	1.1633	2.2812

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: B3PW91/STO-3G

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	-493.209640
Energy at 298.15K	-493.209465
HF Energy	-493.209640
Nuclear repulsion energy	37.008688

Number	Element	Mulliken
1	C	0.042
2	Cl	-0.105
3	H	0.063

	x	y	z	Total
	-1.251	0.616	0.000	1.394
CHELPG
AIM
ESP

	x	y	z
x	0.846	-0.367	0.000
y	-0.367	2.730	0.000
z	0.000	0.000	0.807

<r²>	29.046
(<r²>)^1/2	5.389

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: B3PW91/STO-3G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")