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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	-499.500101
Energy at 298.15K
HF Energy	-499.500101
Nuclear repulsion energy	45.316238

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'	3162	3162	6.89	120.23	0.08	0.14
2	A'	1413	1413	11.24	1.12	0.73	0.84
3	A'	832	832	33.96	7.57	0.09	0.16
4	A'	45	45	66.95	0.55	0.75	0.86
5	A"	3314	3314	0.01	48.84	0.75	0.86
6	A"	991	991	0.03	1.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.120	0.000
Cl2	0.000	-0.586	0.000
H3	-0.000	1.619	0.955
H4	-0.000	1.619	-0.955

	C1	Cl2	H3	H4
C1		1.7051	1.0776	1.0776
Cl2	1.7051		2.4022	2.4022
H3	1.0776	2.4022		1.9101
H4	1.0776	2.4022	1.9101

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

using model chemistry: TPSSh/daug-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	-499.500100
Energy at 298.15K
HF Energy	-499.500100
Nuclear repulsion energy	45.315377

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	3161	3161	6.89	120.29	0.08	0.14
2	A₁	1413	1413	11.26
3	A₁	832	832	33.94
4	B₁	53	53	66.92
5	B₂	3314	3314	0.01
6	B₂	991	991	0.03

Atom	y (Å)	z (Å)
C1	0.000	-1.119
Cl2	0.000	0.586
H3	0.955	-1.619
H4	-0.955	-1.619

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.590		Br2	C1	H4	117.590
H3	C1	H4	124.821

Number	Element	Mulliken
1	C	-0.559
2	Cl	-0.388
3	H	0.473
4	H	0.473

	x	y	z	Total
	-0.001	1.132	0.000	1.132
CHELPG
AIM
ESP

<r²>	32.145
(<r²>)^1/2	5.670

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

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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