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

	hartrees
Energy at 0K	-498.904259
Energy at 298.15K	-498.900096
HF Energy	-498.461736
Nuclear repulsion energy	45.038433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3333	3333	13.93	104.53	0.13	0.22
2	A'	1530	1530	24.78	3.72	0.68	0.81
3	A'	863	863	46.70	11.41	0.32	0.49
4	A'	495	495	48.01	2.17	0.24	0.39
5	A"	3484	3484	0.88	53.21	0.75	0.86
6	A"	1084	1084	0.03	6.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	1.133	0.000
Cl2	-0.016	-0.589	0.000
H3	0.185	1.608	0.941
H4	0.185	1.608	-0.941

	C1	Cl2	H3	H4
C1		1.7222	1.0733	1.0733
Cl2	1.7222		2.3990	2.3990
H3	1.0733	2.3990		1.8823
H4	1.0733	2.3990	1.8823

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

using model chemistry: CBS-Q

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	-498.905448
Energy at 298.15K	-498.901545
HF Energy	-498.461356
Nuclear repulsion energy	45.111902

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	3346	3346	9.55	102.20	0.13	0.23
2	A₁	1525	1525	27.05
3	A₁	871	871	41.86
4	B₁	404i	404i	72.12
5	B₂	3506	3506	0.06
6	B₂	1067	1067	0.01

Atom	y (Å)	z (Å)
C1	0.000	-1.128
Cl2	0.000	0.589
H3	0.949	-1.625
H4	-0.949	-1.625

	C1	Cl2	H3	H4
C1		1.7168	1.0717	1.0717
Cl2	1.7168		2.4094	2.4094
H3	1.0717	2.4094		1.8979
H4	1.0717	2.4094	1.8979

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.284		Br2	C1	H4	116.284
H3	C1	H4	122.545

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.685		Br2	C1	H4	117.685
H3	C1	H4	124.629

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

using model chemistry: CBS-Q

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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