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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	-499.401845
Energy at 298.15K
HF Energy	-499.401845
Nuclear repulsion energy	44.890447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	3085	6.03
2	A'	1366	1359	12.99
3	A'	800	796	31.36
4	A'	141	140	62.47
5	A"	3257	3239	0.21
6	A"	963	958	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	1.131	0.000
Cl2	-0.005	-0.591	0.000
H3	0.063	1.631	0.961
H4	0.063	1.631	-0.961

	C1	Cl2	H3	H4
C1		1.7223	1.0858	1.0858
Cl2	1.7223		2.4223	2.4223
H3	1.0858	2.4223		1.9228
H4	1.0858	2.4223	1.9228

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

using model chemistry: BLYP/6-31G(2df,p)

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	-499.401843
Energy at 298.15K
HF Energy	-499.401843
Nuclear repulsion energy	44.879331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3104	3087	5.65
2	A₁	1365	1358	13.10
3	A₁	799	794	31.07
4	B₁	101i	101i	64.47
5	B₂	3260	3242	0.13
6	B₂	962	957	0.06

Atom	y (Å)	z (Å)
C1	0.000	-1.131
Cl2	0.000	0.591
H3	0.963	-1.633
H4	-0.963	-1.633

	C1	Cl2	H3	H4
C1		1.7227	1.0856	1.0856
Cl2	1.7227		2.4238	2.4238
H3	1.0856	2.4238		1.9254
H4	1.0856	2.4238	1.9254

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.417		Br2	C1	H4	117.417
H3	C1	H4	124.611

Number	Element	Mulliken
1	C	-0.216
2	Cl	-0.073
3	H	0.144
4	H	0.144

	x	y	z	Total
	0.113	1.082	0.000	1.088
CHELPG
AIM
ESP

	x	y	z
x	2.168	0.028	0.000
y	0.028	4.664	0.000
z	0.000	0.000	2.865

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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