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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	-498.522775
Energy at 298.15K
HF Energy	-498.522775
Nuclear repulsion energy	45.310674

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'	3298	2996	11.33	112.05	0.08	0.14
2	A'	1524	1385	16.68	0.95	0.62	0.77
3	A'	858	780	40.94	9.52	0.13	0.23
4	A'	442	401	46.71	0.42	0.29	0.45
5	A"	3445	3130	0.05	44.08	0.75	0.86
6	A"	1071	973	0.04	0.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	1.125	0.000
Cl2	-0.014	-0.586	0.000
H3	0.159	1.606	0.938
H4	0.159	1.606	-0.938

	C1	Cl2	H3	H4
C1		1.7105	1.0680	1.0680
Cl2	1.7105		2.3900	2.3900
H3	1.0680	2.3900		1.8757
H4	1.0680	2.3900	1.8757

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

using model chemistry: HF/aug-cc-pVQZ

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	-498.522621
Energy at 298.15K
HF Energy	-498.522621
Nuclear repulsion energy	45.364133

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	3309	3006	9.08	109.38	0.08	0.14
2	A₁	1522	1383	17.82
3	A₁	862	784	37.81
4	B₁	319i	289i	60.61
5	B₂	3464	3147	0.07
6	B₂	1060	963	0.02

Atom	y (Å)	z (Å)
C1	0.000	-1.121
Cl2	0.000	0.586
H3	0.944	-1.618
H4	-0.944	-1.618

	C1	Cl2	H3	H4
C1		1.7068	1.0666	1.0666
Cl2	1.7068		2.3971	2.3971
H3	1.0666	2.3971		1.8879
H4	1.0666	2.3971	1.8879

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.769		Br2	C1	H4	116.769
H3	C1	H4	122.833

Number	Element	Mulliken
1	C	-0.764
2	Cl	-0.067
3	H	0.416
4	H	0.416

	x	y	z	Total
	0.276	1.462	0.000	1.488
CHELPG
AIM
ESP

	x	y	z
x	3.341	0.022	0.000
y	0.022	4.948	0.000
z	0.000	0.000	3.549

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

using model chemistry: HF/aug-cc-pVQZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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