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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	-499.232312
Energy at 298.15K
HF Energy	-499.145440
Nuclear repulsion energy	45.273091

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'	3238	3238	7.34	100.67	0.12	0.22
2	A'	1463	1463	15.53	3.74	0.62	0.76
3	A'	857	857	37.89	7.26	0.30	0.46
4	A'	190	190	79.43	0.85	0.38	0.55
5	A"	3392	3392	0.19	50.18	0.75	0.86
6	A"	1027	1027	0.18	6.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	1.121	0.000
Cl2	-0.007	-0.586	0.000
H3	0.077	1.620	0.950
H4	0.077	1.620	-0.950

	C1	Cl2	H3	H4
C1		1.7076	1.0763	1.0763
Cl2	1.7076		2.4038	2.4038
H3	1.0763	2.4038		1.8999
H4	1.0763	2.4038	1.8999

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

using model chemistry: B2PLYP=FULL/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	-499.232305
Energy at 298.15K
HF Energy	-499.145422
Nuclear repulsion energy	45.285576

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	3241	3241	6.73	100.13	0.12	0.22
2	A₁	1463	1463	15.75
3	A₁	858	858	37.21
4	B₁	134i	134i	84.25
5	B₂	3396	3396	0.10
6	B₂	1025	1025	0.20

Atom	y (Å)	z (Å)
C1	0.000	-1.120
Cl2	0.000	0.586
H3	0.951	-1.623
H4	-0.951	-1.623

	C1	Cl2	H3	H4
C1		1.7067	1.0760	1.0760
Cl2	1.7067		2.4056	2.4056
H3	1.0760	2.4056		1.9024
H4	1.0760	2.4056	1.9024

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.619		Br2	C1	H4	117.619
H3	C1	H4	123.922

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.866		Br2	C1	H4	117.866
H3	C1	H4	124.269

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

using model chemistry: B2PLYP=FULL/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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