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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	-498.421869
Energy at 298.15K
HF Energy	-498.421869
Nuclear repulsion energy	43.724128

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'	3363	3036	5.60	111.61	0.12	0.22
2	A'	1504	1358	33.61	2.33	0.74	0.85
3	A'	766	691	45.14	24.00	0.35	0.52
4	A'	365	329	76.56	2.61	0.26	0.42
5	A"	3541	3197	0.04	49.20	0.75	0.86
6	A"	1054	952	0.00	8.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	1.180	0.000
Cl2	-0.012	-0.610	0.000
H3	0.135	1.646	0.948
H4	0.135	1.646	-0.948

	C1	Cl2	H3	H4
C1		1.7902	1.0664	1.0664
Cl2	1.7902		2.4513	2.4513
H3	1.0664	2.4513		1.8965
H4	1.0664	2.4513	1.8965

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

using model chemistry: HF/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	-498.421793
Energy at 298.15K
HF Energy	-498.421793
Nuclear repulsion energy	43.772556

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	3368	3041	4.21	109.98	0.12	0.22
2	A₁	1498	1353	36.30
3	A₁	769	694	42.59
4	B₁	261i	236i	96.69
5	B₂	3552	3207	0.02
6	B₂	1045	944	0.01

Atom	y (Å)	z (Å)
C1	0.000	-1.177
Cl2	0.000	0.610
H3	0.953	-1.654
H4	-0.953	-1.654

	C1	Cl2	H3	H4
C1		1.7866	1.0658	1.0658
Cl2	1.7866		2.4560	2.4560
H3	1.0658	2.4560		1.9062
H4	1.0658	2.4560	1.9062

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	115.878		Br2	C1	H4	115.878
H3	C1	H4	125.541

Number	Element	Mulliken
1	C	-0.405
2	Cl	-0.026
3	H	0.216
4	H	0.216

	x	y	z	Total
	0.301	2.130	0.000	2.151
CHELPG
AIM
ESP

	x	y	z
x	1.072	0.093	0.000
y	0.093	4.168	0.000
z	0.000	0.000	1.940

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

using model chemistry: HF/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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