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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	²A^'
1	2	yes	C2V	²B₁

	hartrees
Energy at 0K	-499.248961
Energy at 298.15K
HF Energy	-499.248961
Nuclear repulsion energy	45.388089

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'	3211	3066	5.96	108.24	0.11	0.20
2	A'	1429	1364	11.23	2.21	0.70	0.83
3	A'	865	826	40.01	6.78	0.22	0.36
4	A'	231	220	102.94	0.15	0.75	0.86
5	A"	3366	3214	0.08	50.43	0.75	0.86
6	A"	1013	967	0.61	3.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.116	0.000
Cl2	-0.000	-0.584	0.000
H3	0.000	1.620	0.956
H4	0.000	1.620	-0.956

	C1	Cl2	H3	H4
C1		1.7003	1.0803	1.0803
Cl2	1.7003		2.4026	2.4026
H3	1.0803	2.4026		1.9110
H4	1.0803	2.4026	1.9110

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

using model chemistry: HSEh1PBE/6-31+G**

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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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	3211	3066	6.00	108.34	0.11	0.20
2	A₁	1429	1365	11.22
3	A₁	866	827	39.92
4	B₁	234	224	102.88
5	B₂	3365	3213	0.07
6	B₂	1013	967	0.62

Atom	y (Å)	z (Å)
C1	0.000	-1.115
Cl2	0.000	0.584
H3	0.955	-1.620
H4	-0.955	-1.620

	C1	Cl2	H3	H4
C1		1.6998	1.0804	1.0804
Cl2	1.6998		2.4027	2.4027
H3	1.0804	2.4027		1.9103
H4	1.0804	2.4027	1.9103

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.812		Br2	C1	H4	117.812
H3	C1	H4	124.375

Number	Element	Mulliken
1	C	-0.461
2	Cl	0.054
3	H	0.203
4	H	0.203

	x	y	z	Total
	0.000	1.179	0.000	1.179
CHELPG
AIM
ESP

<r²>	32.153
(<r²>)^1/2	5.670

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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