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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	-498.783039
Energy at 298.15K
HF Energy	-498.486192
Nuclear repulsion energy	44.949714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3198	3086
2	A'	1425	1375
3	A'	855	825
4	A'	359	346
5	A"	3348	3232
6	A"	1000	965

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	1.128	0.000
Cl2	-0.013	-0.590	0.000
H3	0.145	1.627	0.958
H4	0.145	1.627	-0.958

	C1	Cl2	H3	H4
C1		1.7177	1.0919	1.0919
Cl2	1.7177		2.4202	2.4202
H3	1.0919	2.4202		1.9167
H4	1.0919	2.4202	1.9167

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

using model chemistry: MP4=FULL/cc-pVDZ

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	-498.782951
Energy at 298.15K
HF Energy	-498.485922
Nuclear repulsion energy	44.996105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3209	3097
2	A₁	1426	1376
3	A₁	860	830
4	B₁	257i	248i
5	B₂	3364	3246
6	B₂	993	959

Atom	y (Å)	z (Å)
C1	0.000	-1.125
Cl2	0.000	0.590
H3	0.963	-1.637
H4	-0.963	-1.637

	C1	Cl2	H3	H4
C1		1.7144	1.0908	1.0908
Cl2	1.7144		2.4260	2.4260
H3	1.0908	2.4260		1.9261
H4	1.0908	2.4260	1.9261

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.204		Br2	C1	H4	117.204
H3	C1	H4	122.725

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.006		Br2	C1	H4	118.006
H3	C1	H4	123.988

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

using model chemistry: MP4=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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