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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	-498.516546
Energy at 298.15K
HF Energy	-498.516546
Nuclear repulsion energy	45.223300

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'	3298	3002	11.38	112.39	0.08	0.14
2	A'	1521	1384	17.17	0.87	0.62	0.77
3	A'	854	778	41.82	10.04	0.14	0.24
4	A'	450	410	46.33	0.50	0.29	0.45
5	A"	3446	3137	0.05	44.15	0.75	0.86
6	A"	1069	974	0.04	0.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	1.128	0.000
Cl2	-0.014	-0.587	0.000
H3	0.163	1.606	0.939
H4	0.163	1.606	-0.939

	C1	Cl2	H3	H4
C1		1.7147	1.0684	1.0684
Cl2	1.7147		2.3925	2.3925
H3	1.0684	2.3925		1.8773
H4	1.0684	2.3925	1.8773

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

using model chemistry: HF/aug-cc-pVTZ

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	-498.516361
Energy at 298.15K
HF Energy	-498.516361
Nuclear repulsion energy	45.280610

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	3309	3013	9.03	109.56	0.08	0.14
2	A₁	1518	1382	18.42
3	A₁	859	782	38.52
4	B₁	334i	304i	61.10
5	B₂	3466	3155	0.09
6	B₂	1057	963	0.02

Atom	y (Å)	z (Å)
C1	0.000	-1.124
Cl2	0.000	0.587
H3	0.945	-1.619
H4	-0.945	-1.619

	C1	Cl2	H3	H4
C1		1.7106	1.0670	1.0670
Cl2	1.7106		2.4001	2.4001
H3	1.0670	2.4001		1.8898
H4	1.0670	2.4001	1.8898

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.622		Br2	C1	H4	116.622
H3	C1	H4	122.924

Number	Element	Mulliken
1	C	-0.754
2	Cl	-0.103
3	H	0.428
4	H	0.428

	x	y	z	Total
	0.285	1.483	0.000	1.510
CHELPG
AIM
ESP

	x	y	z
x	3.308	0.023	0.000
y	0.023	4.934	0.000
z	0.000	0.000	3.515

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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