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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	-493.678534
Energy at 298.15K
HF Energy	-493.678534
Nuclear repulsion energy	43.583483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	3003	2.66
2	A'	1468	1341	13.17
3	A'	881	805	34.17
4	A'	601	549	24.10
5	A"	3490	3189	0.11
6	A"	1027	938	1.84

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.176	0.000
Cl2	-0.024	-0.608	0.000
H3	0.271	1.639	0.960
H4	0.271	1.639	-0.960

	C1	Cl2	H3	H4
C1		1.7842	1.1054	1.1054
Cl2	1.7842		2.4608	2.4608
H3	1.1054	2.4608		1.9198
H4	1.1054	2.4608	1.9198

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

using model chemistry: PBEPBE/STO-3G

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	-493.677590
Energy at 298.15K
HF Energy	-493.677590
Nuclear repulsion energy	43.700276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3328	3040	3.85
2	A₁	1450	1325	17.47
3	A₁	890	813	30.93
4	B₁	455i	416i	52.23
5	B₂	3541	3235	1.75
6	B₂	992	907	1.58

Atom	y (Å)	z (Å)
C1	0.000	-1.166
Cl2	0.000	0.609
H3	0.976	-1.674
H4	-0.976	-1.674

	C1	Cl2	H3	H4
C1		1.7749	1.1002	1.1002
Cl2	1.7749		2.4826	2.4826
H3	1.1002	2.4826		1.9519
H4	1.1002	2.4826	1.9519

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	114.728		Br2	C1	H4	114.728
H3	C1	H4	120.541

Number	Element	Mulliken
1	C	-0.114
2	Cl	-0.096
3	H	0.105
4	H	0.105

	x	y	z	Total
	0.415	1.496	0.000	1.553
CHELPG
AIM
ESP

	x	y	z
x	0.413	0.093	0.000
y	0.093	2.523	0.000
z	0.000	0.000	0.895

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

using model chemistry: PBEPBE/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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