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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	-499.446098
Energy at 298.15K
HF Energy	-499.446098
Nuclear repulsion energy	45.115765

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'	3189	3057	8.07	110.96	0.12	0.22
2	A'	1437	1378	16.09	4.09	0.59	0.74
3	A'	838	803	40.72	7.68	0.31	0.47
4	A'	218	209	80.89	0.93	0.28	0.44
5	A"	3343	3205	0.67	55.49	0.75	0.86
6	A"	1010	969	0.24	6.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	1.126	0.000
Cl2	-0.008	-0.588	0.000
H3	0.091	1.621	0.955
H4	0.091	1.621	-0.955

	C1	Cl2	H3	H4
C1		1.7139	1.0805	1.0805
Cl2	1.7139		2.4091	2.4091
H3	1.0805	2.4091		1.9100
H4	1.0805	2.4091	1.9100

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

using model chemistry: TPSSh/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	-499.446085
Energy at 298.15K
HF Energy	-499.446085
Nuclear repulsion energy	45.132572

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	3193	3061	7.20	110.13	0.12	0.22
2	A₁	1437	1378	16.41
3	A₁	840	805	39.74
4	B₁	152i	145i	87.54
5	B₂	3349	3211	0.43
6	B₂	1007	965	0.28

Atom	y (Å)	z (Å)
C1	0.000	-1.124
Cl2	0.000	0.588
H3	0.957	-1.626
H4	-0.957	-1.626

	C1	Cl2	H3	H4
C1		1.7126	1.0801	1.0801
Cl2	1.7126		2.4118	2.4118
H3	1.0801	2.4118		1.9136
H4	1.0801	2.4118	1.9136

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.302		Br2	C1	H4	117.302
H3	C1	H4	124.216

Number	Element	Mulliken
1	C	-0.359
2	Cl	0.003
3	H	0.178
4	H	0.178

	x	y	z	Total
	0.190	1.256	0.000	1.271
CHELPG
AIM
ESP

	x	y	z
x	1.547	0.048	0.000
y	0.048	4.301	0.000
z	0.000	0.000	2.370

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

using model chemistry: TPSSh/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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