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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	-498.522490
Energy at 298.15K
HF Energy	-498.522490
Nuclear repulsion energy	45.308618

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	11.56	111.09	0.09	0.16
2	A'	1524	1385	16.87	1.01	0.74	0.85
3	A'	858	780	41.33	9.33	0.20	0.33
4	A'	442	401	46.65	0.68	0.08	0.16
5	A"	3445	3129	0.14	46.76	0.75	0.86
6	A"	1071	973	0.02	1.41	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		1.7106	1.0680	1.0680
Cl2	1.7106		2.3902	2.3902
H3	1.0680	2.3902		1.8756
H4	1.0680	2.3902	1.8756

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

using model chemistry: HF/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	-498.522336
Energy at 298.15K
HF Energy	-498.522336
Nuclear repulsion energy	45.362007

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	9.25	108.52	0.09	0.16
2	A₁	1522	1383	18.04
3	A₁	862	783	38.21
4	B₁	319i	289i	60.19
5	B₂	3464	3147	0.02
6	B₂	1060	963	0.01

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		1.7069	1.0666	1.0666
Cl2	1.7069		2.3973	2.3973
H3	1.0666	2.3973		1.8877
H4	1.0666	2.3973	1.8877

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.774		Br2	C1	H4	116.774
H3	C1	H4	122.824

Number	Element	Mulliken
1	C	-0.161
2	Cl	-0.086
3	H	0.123
4	H	0.123

	x	y	z	Total
	0.276	1.469	0.000	1.495
CHELPG
AIM
ESP

	x	y	z
x	2.810	0.040	0.000
y	0.040	4.688	0.000
z	0.000	0.000	3.133

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

using model chemistry: HF/cc-pVQZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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