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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	-499.256284
Energy at 298.15K	-499.252113
HF Energy	-498.461075
Nuclear repulsion energy	45.136959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3353	3159	13.70
2	A'	1548	1459	25.85
3	A'	872	821	45.19
4	A'	498	469	50.49
5	A"	3500	3298	1.28
6	A"	1094	1030	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	1.117	0.000
Cl2	-0.011	-0.584	0.000
H3	0.125	1.614	0.947
H4	0.125	1.614	-0.947

	C1	Cl2	H3	H4
C1		1.7008	1.0780	1.0780
Cl2	1.7008		2.3968	2.3968
H3	1.0780	2.3968		1.8938
H4	1.0780	2.3968	1.8938

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

using model chemistry: G3

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	-499.257412
Energy at 298.15K	-499.253501
HF Energy	-498.460806
Nuclear repulsion energy	45.207863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3366	3171	9.51	103.60	0.13	0.23
2	A₁	1542	1453	28.18
3	A₁	878	827	40.81
4	B₁	369i	348i	75.63
5	B₂	3522	3319	0.21
6	B₂	1078	1016	0.01

Atom	y (Å)	z (Å)
C1	0.000	-1.114
Cl2	0.000	0.584
H3	0.951	-1.620
H4	-0.951	-1.620

	C1	Cl2	H3	H4
C1		1.6985	1.0768	1.0768
Cl2	1.6985		2.4007	2.4007
H3	1.0768	2.4007		1.9011
H4	1.0768	2.4007	1.9011

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.456		Br2	C1	H4	116.456
H3	C1	H4	122.306

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.773		Br2	C1	H4	117.773
H3	C1	H4	124.454

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

using model chemistry: G3

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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