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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	-499.428888
Energy at 298.15K
HF Energy	-499.428888
Nuclear repulsion energy	45.127056

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'	3180	3030	5.09	115.04	0.12	0.22
2	A'	1390	1324	10.06	2.56	0.68	0.81
3	A'	851	811	40.46	7.30	0.29	0.45
4	A'	206	196	72.21	0.71	0.22	0.36
5	A"	3344	3185	0.25	52.13	0.75	0.86
6	A"	986	939	0.10	4.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	1.123	0.000
Cl2	-0.008	-0.587	0.000
H3	0.086	1.623	0.963
H4	0.086	1.623	-0.963

	C1	Cl2	H3	H4
C1		1.7102	1.0888	1.0888
Cl2	1.7102		2.4122	2.4122
H3	1.0888	2.4122		1.9256
H4	1.0888	2.4122	1.9256

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

using model chemistry: wB97X-D/cc-pVDZ

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	-499.428878
Energy at 298.15K
HF Energy	-499.428878
Nuclear repulsion energy	45.141217

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	3185	3034	4.44	114.24	0.12	0.22
2	A₁	1390	1324	10.17
3	A₁	853	812	39.71
4	B₁	137i	131i	76.76
5	B₂	3350	3191	0.41
6	B₂	983	936	0.12

Atom	y (Å)	z (Å)
C1	0.000	-1.122
Cl2	0.000	0.587
H3	0.964	-1.626
H4	-0.964	-1.626

	C1	Cl2	H3	H4
C1		1.7091	1.0884	1.0884
Cl2	1.7091		2.4147	2.4147
H3	1.0884	2.4147		1.9286
H4	1.0884	2.4147	1.9286

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.311		Br2	C1	H4	117.311
H3	C1	H4	124.339

Number	Element	Mulliken
1	C	-0.152
2	Cl	-0.055
3	H	0.103
4	H	0.103

	x	y	z	Total
	0.168	1.145	0.000	1.158
CHELPG
AIM
ESP

	x	y	z
x	1.637	0.042	0.000
y	0.042	4.351	0.000
z	0.000	0.000	2.330

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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