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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	-493.933485
Energy at 298.15K
HF Energy	-493.933485
Nuclear repulsion energy	43.804287

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'	3390	3390	3.35	37.60	0.14	0.25
2	A'	1518	1518	17.92	8.10	0.74	0.85
3	A'	900	900	36.86	7.74	0.33	0.50
4	A'	623	623	21.14	1.20	0.22	0.36
5	A"	3591	3591	1.03	22.85	0.75	0.86
6	A"	1054	1054	2.53	5.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.170	0.000
Cl2	-0.023	-0.605	0.000
H3	0.260	1.636	0.953
H4	0.260	1.636	-0.953

	C1	Cl2	H3	H4
C1		1.7750	1.0986	1.0986
Cl2	1.7750		2.4524	2.4524
H3	1.0986	2.4524		1.9070
H4	1.0986	2.4524	1.9070

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

using model chemistry: wB97X-D/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	-493.932548
Energy at 298.15K
HF Energy	-493.932548
Nuclear repulsion energy	43.920995

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	3423	3423	4.21	35.49	0.14	0.25
2	A₁	1502	1502	22.91
3	A₁	912	912	33.39
4	B₁	471i	471i	47.77
5	B₂	3633	3633	3.58
6	B₂	1021	1021	2.35

Atom	y (Å)	z (Å)
C1	0.000	-1.160
Cl2	0.000	0.606
H3	0.968	-1.670
H4	-0.968	-1.670

	C1	Cl2	H3	H4
C1		1.7658	1.0941	1.0941
Cl2	1.7658		2.4728	2.4728
H3	1.0941	2.4728		1.9363
H4	1.0941	2.4728	1.9363

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	115.141		Br2	C1	H4	115.141
H3	C1	H4	120.438

Number	Element	Mulliken
1	C	-0.098
2	Cl	-0.110
3	H	0.104
4	H	0.104

	x	y	z	Total
	0.385	1.668	0.000	1.712
CHELPG
AIM
ESP

	x	y	z
x	0.392	0.107	0.000
y	0.107	2.396	0.000
z	0.000	0.000	0.888

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

using model chemistry: wB97X-D/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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