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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	-499.478856
Energy at 298.15K
HF Energy	-499.478856
Nuclear repulsion energy	45.107589

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'	3163	3047	12.25	106.68	0.15	0.26
2	A'	1431	1379	13.24	2.51	0.71	0.83
3	A'	827	796	42.65	7.46	0.34	0.50
4	A'	263	253	85.76	0.60	0.01	0.03
5	A"	3318	3196	1.93	54.71	0.75	0.86
6	A"	1016	978	0.78	4.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	1.127	0.000
Cl2	-0.010	-0.588	0.000
H3	0.111	1.617	0.954
H4	0.111	1.617	-0.954

	C1	Cl2	H3	H4
C1		1.7152	1.0795	1.0795
Cl2	1.7152		2.4057	2.4057
H3	1.0795	2.4057		1.9088
H4	1.0795	2.4057	1.9088

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

using model chemistry: TPSSh/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	-499.478828
Energy at 298.15K
HF Energy	-499.478828
Nuclear repulsion energy	45.131289

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	3169	3052	10.96	105.39	0.15	0.26
2	A₁	1430	1378	13.57
3	A₁	829	799	41.18
4	B₁	186i	179i	96.26
5	B₂	3326	3204	1.34
6	B₂	1010	973	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.125
Cl2	0.000	0.588
H3	0.957	-1.623
H4	-0.957	-1.623

	C1	Cl2	H3	H4
C1		1.7134	1.0789	1.0789
Cl2	1.7134		2.4096	2.4096
H3	1.0789	2.4096		1.9142
H4	1.0789	2.4096	1.9142

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.979		Br2	C1	H4	116.979
H3	C1	H4	124.286

Number	Element	Mulliken
1	C	-0.500
2	Cl	-0.024
3	H	0.262
4	H	0.262

	x	y	z	Total
	0.241	1.249	0.000	1.272
CHELPG
AIM
ESP

	x	y	z
x	1.672	0.042	0.000
y	0.042	4.584	0.000
z	0.000	0.000	2.278

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

using model chemistry: TPSSh/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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