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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	-498.743194
Energy at 298.15K
HF Energy	-498.464551
Nuclear repulsion energy	45.267596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3066	9.08
2	A'	1487	1400	18.13
3	A'	869	818	31.83
4	A'	267	252	68.91
5	A"	3405	3205	1.03
6	A"	1040	980	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	1.121	0.000
Cl2	-0.009	-0.586	0.000
H3	0.103	1.621	0.946
H4	0.103	1.621	-0.946

	C1	Cl2	H3	H4
C1		1.7079	1.0760	1.0760
Cl2	1.7079		2.4043	2.4043
H3	1.0760	2.4043		1.8928
H4	1.0760	2.4043	1.8928

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

using model chemistry: QCISD/6-31G**

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	-498.743171
Energy at 298.15K
HF Energy	-498.464429
Nuclear repulsion energy	45.285636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3072	7.98
2	A₁	1487	1399	18.69
3	A₁	870	819	30.78
4	B₁	189i	178i	77.39
5	B₂	3414	3214	0.64
6	B₂	1036	975	0.04

Atom	y (Å)	z (Å)
C1	0.000	-1.120
Cl2	0.000	0.587
H3	0.949	-1.626
H4	-0.949	-1.626

	C1	Cl2	H3	H4
C1		1.7066	1.0753	1.0753
Cl2	1.7066		2.4075	2.4075
H3	1.0753	2.4075		1.8975
H4	1.0753	2.4075	1.8975

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.658		Br2	C1	H4	117.658
H3	C1	H4	123.179

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.078		Br2	C1	H4	118.078
H3	C1	H4	123.844

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

using model chemistry: QCISD/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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