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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	-498.509326
Energy at 298.15K
HF Energy	-498.509326
Nuclear repulsion energy	45.339172

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'	3301	2992	11.98	112.81	0.10	0.19
2	A'	1524	1382	17.56	1.24	0.73	0.85
3	A'	858	778	42.79	8.46	0.25	0.40
4	A'	422	383	48.90	0.73	0.05	0.09
5	A"	3449	3126	0.26	47.52	0.75	0.86
6	A"	1071	971	0.00	1.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	1.123	0.000
Cl2	-0.013	-0.585	0.000
H3	0.154	1.606	0.939
H4	0.154	1.606	-0.939

	C1	Cl2	H3	H4
C1		1.7089	1.0684	1.0684
Cl2	1.7089		2.3897	2.3897
H3	1.0684	2.3897		1.8771
H4	1.0684	2.3897	1.8771

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

using model chemistry: HF/Def2TZVPP

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	-498.509187
Energy at 298.15K
HF Energy	-498.509187
Nuclear repulsion energy	45.395662

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	3311	3001	9.75	110.66	0.11	0.19
2	A₁	1523	1381	18.50
3	A₁	863	782	39.65
4	B₁	309i	280i	63.22
5	B₂	3466	3141	0.00
6	B₂	1060	961	0.00

Atom	y (Å)	z (Å)
C1	0.000	-1.120
Cl2	0.000	0.585
H3	0.944	-1.618
H4	-0.944	-1.618

	C1	Cl2	H3	H4
C1		1.7050	1.0672	1.0672
Cl2	1.7050		2.3967	2.3967
H3	1.0672	2.3967		1.8876
H4	1.0672	2.3967	1.8876

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.842		Br2	C1	H4	116.842
H3	C1	H4	122.915

Number	Element	Mulliken
1	C	-0.079
2	Cl	-0.092
3	H	0.085
4	H	0.085

	x	y	z	Total
	0.273	1.445	0.000	1.471
CHELPG
AIM
ESP

	x	y	z
x	2.536	0.042	0.000
y	0.042	4.473	0.000
z	0.000	0.000	2.866

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

using model chemistry: HF/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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