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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	-498.739804
Energy at 298.15K
HF Energy	-498.460672
Nuclear repulsion energy	45.235093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3062	7.49
2	A'	1471	1397	14.26
3	A'	869	826	32.68
4	A'	206	196	80.03
5	A"	3368	3199	0.53
6	A"	1037	985	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	1.121	0.000
Cl2	-0.007	-0.587	0.000
H3	0.082	1.625	0.952
H4	0.082	1.625	-0.952

	C1	Cl2	H3	H4
C1		1.7072	1.0811	1.0811
Cl2	1.7072		2.4092	2.4092
H3	1.0811	2.4092		1.9047
H4	1.0811	2.4092	1.9047

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

using model chemistry: CCSD=FULL/6-31G*

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	-498.739795
Energy at 298.15K
HF Energy	-498.460569
Nuclear repulsion energy	45.255077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3227	3065	6.85
2	A₁	1471	1397	14.44
3	A₁	871	828	31.95
4	B₁	145i	138i	85.78
5	B₂	3372	3203	0.38
6	B₂	1034	982	0.15

Atom	y (Å)	z (Å)
C1	0.000	-1.119
Cl2	0.000	0.587
H3	0.954	-1.628
H4	-0.954	-1.628

	C1	Cl2	H3	H4
C1		1.7059	1.0808	1.0808
Cl2	1.7059		2.4113	2.4113
H3	1.0808	2.4113		1.9071
H4	1.0808	2.4113	1.9071

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.785		Br2	C1	H4	117.785
H3	C1	H4	123.496

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.090		Br2	C1	H4	118.090
H3	C1	H4	123.821

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

using model chemistry: CCSD=FULL/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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