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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	-498.753276
Energy at 298.15K	-498.753141
HF Energy	-498.753276
Nuclear repulsion energy	38.491252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2915	2773	92.60
2	A'	1253	1192	9.29
3	A'	822	782	109.21

Atom	x (Å)	y (Å)
C1	0.046	1.201
Cl2	0.046	-0.508
H3	-1.048	1.424

	C1	Cl2	H3
C1		1.7085	1.1158
Cl2	1.7085		2.2197
H3	1.1158	2.2197

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: mPW1PW91/6-31G**

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	-498.757810
Energy at 298.15K	-498.757666
HF Energy	-498.757810
Nuclear repulsion energy	38.930962

Number	Element	Mulliken
1	C	-0.213
2	Cl	0.064
3	H	0.148

	x	y	z	Total
	-1.518	-0.502	0.000	1.599
CHELPG
AIM
ESP

	x	y	z
x	2.343	-0.383	0.000
y	-0.383	4.525	0.000
z	0.000	0.000	1.840

<r²>	28.077
(<r²>)^1/2	5.299

All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: mPW1PW91/6-31G**

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")