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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	-498.771162
Energy at 298.15K
HF Energy	-498.486168
Nuclear repulsion energy	44.905211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3061	7.90
2	A'	1423	1366	14.05
3	A'	853	818	33.70
4	A'	343	330	57.70
5	A"	3339	3203	0.29
6	A"	1001	960	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	1.129	0.000
Cl2	-0.012	-0.590	0.000
H3	0.139	1.628	0.960
H4	0.139	1.628	-0.960

	C1	Cl2	H3	H4
C1		1.7196	1.0925	1.0925
Cl2	1.7196		2.4222	2.4222
H3	1.0925	2.4222		1.9198
H4	1.0925	2.4222	1.9198

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

using model chemistry: QCISD/cc-pVDZ

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	-498.771089
Energy at 298.15K
HF Energy	-498.485914
Nuclear repulsion energy	44.934917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3200	3070	6.09
2	A₁	1422	1365	14.70
3	A₁	856	821	32.03
4	B₁	247i	237i	69.01
5	B₂	3353	3217	0.02
6	B₂	993	953	0.01

Atom	y (Å)	z (Å)
C1	0.000	-1.127
Cl2	0.000	0.590
H3	0.964	-1.638
H4	-0.964	-1.638

	C1	Cl2	H3	H4
C1		1.7173	1.0914	1.0914
Cl2	1.7173		2.4279	2.4279
H3	1.0914	2.4279		1.9289
H4	1.0914	2.4279	1.9289

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.183		Br2	C1	H4	117.183
H3	C1	H4	122.962

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.909		Br2	C1	H4	117.909
H3	C1	H4	124.181

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

using model chemistry: QCISD/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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