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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	-498.490818
Energy at 298.15K
HF Energy	-498.490818
Nuclear repulsion energy	44.938171

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'	3303	3008	11.60	114.72	0.07	0.14
2	A'	1500	1366	17.94	0.71	0.64	0.78
3	A'	852	776	44.41	11.32	0.16	0.27
4	A'	473	431	45.47	0.74	0.24	0.39
5	A"	3460	3151	0.03	45.09	0.75	0.86
6	A"	1059	964	0.04	1.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	1.135	0.000
Cl2	-0.015	-0.590	0.000
H3	0.176	1.611	0.948
H4	0.176	1.611	-0.948

	C1	Cl2	H3	H4
C1		1.7257	1.0771	1.0771
Cl2	1.7257		2.4037	2.4037
H3	1.0771	2.4037		1.8952
H4	1.0771	2.4037	1.8952

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

using model chemistry: HF/aug-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	-498.490584
Energy at 298.15K
HF Energy	-498.490584
Nuclear repulsion energy	45.000425

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	3317	3020	8.81	111.63	0.07	0.14
2	A₁	1500	1366	19.73
3	A₁	858	781	40.54
4	B₁	350i	319i	62.27
5	B₂	3483	3172	0.19
6	B₂	1047	953	0.02

Atom	y (Å)	z (Å)
C1	0.000	-1.131
Cl2	0.000	0.590
H3	0.955	-1.625
H4	-0.955	-1.625

	C1	Cl2	H3	H4
C1		1.7211	1.0754	1.0754
Cl2	1.7211		2.4126	2.4126
H3	1.0754	2.4126		1.9100
H4	1.0754	2.4126	1.9100

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.171		Br2	C1	H4	116.171
H3	C1	H4	123.226

Number	Element	Mulliken
1	C	0.157
2	Cl	-0.117
3	H	-0.020
4	H	-0.020

	x	y	z	Total
	0.310	1.548	0.000	1.579
CHELPG
AIM
ESP

	x	y	z
x	3.191	0.029	0.000
y	0.029	4.878	0.000
z	0.000	0.000	3.406

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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