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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	-499.280200
Energy at 298.15K
HF Energy	-499.176465
Nuclear repulsion energy	45.232091

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'	3203	3203	10.32	101.60	0.15	0.26
2	A'	1448	1448	11.60	2.17	0.72	0.84
3	A'	844	844	39.56	7.01	0.33	0.50
4	A'	199	199	91.34	0.36	0.06	0.11
5	A"	3358	3358	0.64	51.98	0.75	0.86
6	A"	1029	1029	0.90	3.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	1.123	0.000
Cl2	-0.007	-0.587	0.000
H3	0.082	1.618	0.952
H4	0.082	1.618	-0.952

	C1	Cl2	H3	H4
C1		1.7098	1.0765	1.0765
Cl2	1.7098		2.4031	2.4031
H3	1.0765	2.4031		1.9034
H4	1.0765	2.4031	1.9034

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

using model chemistry: B2PLYP=FULL/6-311G*

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	-499.280191
Energy at 298.15K
HF Energy	-499.176433
Nuclear repulsion energy	45.244790

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	3206	3206	9.64	100.89	0.15	0.26
2	A₁	1447	1447	11.81
3	A₁	845	845	38.74
4	B₁	141i	141i	97.37
5	B₂	3363	3363	0.46
6	B₂	1026	1026	0.94

Atom	y (Å)	z (Å)
C1	0.000	-1.122
Cl2	0.000	0.587
H3	0.953	-1.622
H4	-0.953	-1.622

	C1	Cl2	H3	H4
C1		1.7089	1.0761	1.0761
Cl2	1.7089		2.4053	2.4053
H3	1.0761	2.4053		1.9064
H4	1.0761	2.4053	1.9064

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.378		Br2	C1	H4	117.378
H3	C1	H4	124.285

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.655		Br2	C1	H4	117.655
H3	C1	H4	124.689

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

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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