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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	-493.705989
Energy at 298.15K
HF Energy	-493.689087
Nuclear repulsion energy	43.660943

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'	3401	3401	1.78	38.59	0.14	0.25
2	A'	1531	1531	21.04	8.31	0.75	0.86
3	A'	904	904	32.81	8.64	0.34	0.50
4	A'	671	671	16.23	1.38	0.22	0.36
5	A"	3599	3599	0.39	23.72	0.75	0.86
6	A"	1059	1059	2.71	6.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	1.175	0.000
Cl2	-0.024	-0.607	0.000
H3	0.272	1.638	0.952
H4	0.272	1.638	-0.952

	C1	Cl2	H3	H4
C1		1.7825	1.0988	1.0988
Cl2	1.7825		2.4569	2.4569
H3	1.0988	2.4569		1.9031
H4	1.0988	2.4569	1.9031

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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	-493.704769
Energy at 298.15K
HF Energy	-493.688036
Nuclear repulsion energy	43.778354

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	3433	3433	2.46	36.40	0.14	0.24
2	A₁	1513	1513	28.14
3	A₁	914	914	29.28
4	B₁	516i	516i	43.39
5	B₂	3644	3644	2.49
6	B₂	1023	1023	2.58

Atom	y (Å)	z (Å)
C1	0.000	-1.165
Cl2	0.000	0.608
H3	0.968	-1.675
H4	-0.968	-1.675

	C1	Cl2	H3	H4
C1		1.7729	1.0941	1.0941
Cl2	1.7729		2.4798	2.4798
H3	1.0941	2.4798		1.9355
H4	1.0941	2.4798	1.9355

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	114.940		Br2	C1	H4	114.940
H3	C1	H4	119.991

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.803		Br2	C1	H4	117.803
H3	C1	H4	124.393

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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