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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	²A^'
1	2	no	C2V	²B₁

	hartrees
Energy at 0K	-498.517345
Energy at 298.15K
HF Energy	-498.517345
Nuclear repulsion energy	45.232856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3298	3298	13.91
2	A'	1530	1530	16.08
3	A'	861	861	43.08
4	A'	641	641	37.24
5	A"	3441	3441	0.56
6	A"	1084	1084	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	1.130	0.000
Cl2	-0.019	-0.586	0.000
H3	0.220	1.594	0.932
H4	0.220	1.594	-0.932

	C1	Cl2	H3	H4
C1		1.7159	1.0683	1.0683
Cl2	1.7159		2.3834	2.3834
H3	1.0683	2.3834		1.8634
H4	1.0683	2.3834	1.8634

All results from a given calculation for CH₂Cl (chloromethyl radical)

using model chemistry: ROHF/cc-pVQZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

	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	-498.516598
Energy at 298.15K
HF Energy	-498.516598
Nuclear repulsion energy	45.359003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3329	3329	9.15
2	A₁	1528	1528	18.38
3	A₁	868	868	37.15
4	B₁	505i	505i	63.98
5	B₂	3485	3485	0.11
6	B₂	1064	1064	0.01

Atom	y (Å)	z (Å)
C1	0.000	-1.121
Cl2	0.000	0.586
H3	0.943	-1.618
H4	-0.943	-1.618

	C1	Cl2	H3	H4
C1		1.7076	1.0651	1.0651
Cl2	1.7076		2.3968	2.3968
H3	1.0651	2.3968		1.8851
H4	1.0651	2.3968	1.8851

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	115.782		Br2	C1	H4	115.782
H3	C1	H4	121.408

Number	Element	Mulliken
1	C	-0.151
2	Cl	-0.093
3	H	0.122
4	H	0.122

	x	y	z	Total
	0.380	1.492	0.000	1.540
CHELPG
AIM
ESP

<r²>	32.179
(<r²>)^1/2	5.673

All results from a given calculation for CH2Cl (chloromethyl radical)

using model chemistry: ROHF/cc-pVQZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

All results from a given calculation for CH₂Cl (chloromethyl radical)