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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	-498.809226
Energy at 298.15K
HF Energy	-498.490408
Nuclear repulsion energy	44.816441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3173	3078
2	A'	1411	1369
3	A'	832	807
4	A'	212	206
5	A"	3327	3228
6	A"	987	958

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	1.133	0.000
Cl2	0.008	-0.592	0.000
H3	-0.091	1.631	0.964
H4	-0.091	1.631	-0.964

	C1	Cl2	H3	H4
C1		1.7246	1.0899	1.0899
Cl2	1.7246		2.4253	2.4253
H3	1.0899	2.4253		1.9283
H4	1.0899	2.4253	1.9283

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

using model chemistry: QCISD(T)=FULL/aug-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	-498.809213
Energy at 298.15K
HF Energy	-498.490292
Nuclear repulsion energy	44.840793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3175	3080
2	A₁	1414	1371
3	A₁	835	810
4	B₁	142i	138i
5	B₂	3331	3231
6	B₂	985	956

Atom	y (Å)	z (Å)
C1	0.000	-1.131
Cl2	0.000	0.592
H3	0.966	-1.636
H4	-0.966	-1.636

	C1	Cl2	H3	H4
C1		1.7229	1.0897	1.0897
Cl2	1.7229		2.4277	2.4277
H3	1.0897	2.4277		1.9318
H4	1.0897	2.4277	1.9318

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.221		Br2	C1	H4	117.221
H3	C1	H4	124.410

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.576		Br2	C1	H4	117.576
H3	C1	H4	124.848

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

using model chemistry: QCISD(T)=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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