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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	-498.504205
Energy at 298.15K
HF Energy	-498.504205
Nuclear repulsion energy	45.261284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3300	3300	14.52
2	A'	1531	1531	17.01
3	A'	861	861	44.37
4	A'	635	635	37.79
5	A"	3443	3443	0.89
6	A"	1084	1084	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	1.128	0.000
Cl2	-0.019	-0.586	0.000
H3	0.219	1.595	0.932
H4	0.219	1.595	-0.932

	C1	Cl2	H3	H4
C1		1.7142	1.0689	1.0689
Cl2	1.7142		2.3836	2.3836
H3	1.0689	2.3836		1.8632
H4	1.0689	2.3836	1.8632

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

using model chemistry: ROHF/Def2TZVPP

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	-498.503489
Energy at 298.15K
HF Energy	-498.503489
Nuclear repulsion energy	45.391999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3332	3332	9.68
2	A₁	1529	1529	18.74
3	A₁	869	869	38.44
4	B₁	498i	498i	67.30
5	B₂	3487	3487	0.02
6	B₂	1064	1064	0.00

Atom	y (Å)	z (Å)
C1	0.000	-1.120
Cl2	0.000	0.586
H3	0.942	-1.618
H4	-0.942	-1.618

	C1	Cl2	H3	H4
C1		1.7057	1.0657	1.0657
Cl2	1.7057		2.3963	2.3963
H3	1.0657	2.3963		1.8850
H4	1.0657	2.3963	1.8850

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	115.897		Br2	C1	H4	115.897
H3	C1	H4	121.284

Number	Element	Mulliken
1	C	-0.075
2	Cl	-0.100
3	H	0.088
4	H	0.088

	x	y	z	Total
	0.383	1.468	0.000	1.517
CHELPG
AIM
ESP

<r²>	32.128
(<r²>)^1/2	5.668

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

using model chemistry: ROHF/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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