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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	-499.476062
Energy at 298.15K
HF Energy	-499.476062
Nuclear repulsion energy	45.098863

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'	3169	3062	10.00	103.35	0.15	0.26
2	A'	1422	1374	11.50	2.09	0.71	0.83
3	A'	823	796	39.54	7.52	0.33	0.50
4	A'	119	115	95.65	0.17	0.11	0.20
5	A"	3324	3212	0.98	53.55	0.75	0.86
6	A"	1010	976	1.00	3.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	1.126	0.000
Cl2	-0.004	-0.589	0.000
H3	0.049	1.624	0.955
H4	0.049	1.624	-0.955

	C1	Cl2	H3	H4
C1		1.7152	1.0782	1.0782
Cl2	1.7152		2.4109	2.4109
H3	1.0782	2.4109		1.9096
H4	1.0782	2.4109	1.9096

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

using model chemistry: B3LYPultrafine/6-311G*

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	-499.476061
Energy at 298.15K
HF Energy	-499.476061
Nuclear repulsion energy	45.104195

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	3170	3063	9.77	103.08	0.15	0.26
2	A₁	1422	1374	11.58
3	A₁	824	796	39.25
4	B₁	72i	70i	97.72
5	B₂	3326	3214	0.89
6	B₂	1009	975	1.01

Atom	y (Å)	z (Å)
C1	0.000	-1.126
Cl2	0.000	0.589
H3	0.955	-1.626
H4	-0.955	-1.626

	C1	Cl2	H3	H4
C1		1.7148	1.0780	1.0780
Cl2	1.7148		2.4116	2.4116
H3	1.0780	2.4116		1.9107
H4	1.0780	2.4116	1.9107

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.507		Br2	C1	H4	117.507
H3	C1	H4	124.647

Number	Element	Mulliken
1	C	-0.509
2	Cl	-0.011
3	H	0.260
4	H	0.260

	x	y	z	Total
	0.108	1.215	0.000	1.220
CHELPG
AIM
ESP

	x	y	z
x	1.676	0.019	0.000
y	0.019	4.614	0.000
z	0.000	0.000	2.283

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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