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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	-496.073574
Energy at 298.15K	-496.073364
HF Energy	-496.073574
Nuclear repulsion energy	35.355667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2638	2614	125.25
2	A'	1214	1203	9.69
3	A'	644	638	85.12

Atom	x (Å)	y (Å)
C1	0.047	1.325
Cl2	0.047	-0.554
H3	-1.091	1.471

	C1	Cl2	H3
C1		1.8794	1.1483
Cl2	1.8794		2.3240
H3	1.1483	2.3240

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: PBEPBE/3-21G

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	-496.069367
Energy at 298.15K	-496.069152
HF Energy	-496.069367
Nuclear repulsion energy	36.667735

Number	Element	Mulliken
1	C	-0.266
2	Cl	0.057
3	H	0.208

	x	y	z	Total
	-1.565	0.153	0.000	1.573
CHELPG
AIM
ESP

	x	y	z
x	2.095	-0.388	0.000
y	-0.388	5.093	0.000
z	0.000	0.000	1.458

<r²>	31.302
(<r²>)^1/2	5.595

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: PBEPBE/3-21G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")