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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	²A^'
1	2	yes	C2V	²B₁

	hartrees
Energy at 0K	-499.245769
Energy at 298.15K
HF Energy	-499.245769
Nuclear repulsion energy	45.395141

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'	3215	3068	6.11	103.83	0.12	0.22
2	A'	1432	1367	11.90	3.76	0.59	0.74
3	A'	868	828	37.73	6.65	0.30	0.46
4	A'	151	144	88.22	0.55	0.75	0.86
5	A"	3369	3215	0.02	51.17	0.75	0.86
6	A"	1012	966	0.43	5.99	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.116	0.000
Cl2	-0.000	-0.584	0.000
H3	0.000	1.620	0.955
H4	0.000	1.620	-0.955

	C1	Cl2	H3	H4
C1		1.7001	1.0799	1.0799
Cl2	1.7001		2.4024	2.4024
H3	1.0799	2.4024		1.9098
H4	1.0799	2.4024	1.9098

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

using model chemistry: HSEh1PBE/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	-499.245768
Energy at 298.15K
HF Energy	-499.245768
Nuclear repulsion energy	45.402730

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	3215	3068	6.14	103.89	0.12	0.22
2	A₁	1433	1367	11.89
3	A₁	869	829	37.65
4	B₁	155	148	88.17
5	B₂	3369	3215	0.03
6	B₂	1012	966	0.43

Atom	y (Å)	z (Å)
C1	0.000	-1.115
Cl2	0.000	0.584
H3	0.955	-1.621
H4	-0.955	-1.621

	C1	Cl2	H3	H4
C1		1.6997	1.0800	1.0800
Cl2	1.6997		2.4026	2.4026
H3	1.0800	2.4026		1.9091
H4	1.0800	2.4026	1.9091

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.845		Br2	C1	H4	117.845
H3	C1	H4	124.310

Number	Element	Mulliken
1	C	-0.378
2	Cl	0.014
3	H	0.182
4	H	0.182

	x	y	z	Total
	0.000	1.226	0.000	1.226
CHELPG
AIM
ESP

<r²>	31.896
(<r²>)^1/2	5.648

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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