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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	-499.473350
Energy at 298.15K
HF Energy	-499.473350
Nuclear repulsion energy	45.001027

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'	3161	3058	8.13	123.13	0.08	0.14
2	A'	1403	1358	12.66	0.86	0.73	0.85
3	A'	833	806	36.18	8.87	0.11	0.20
4	A'	139	134	67.56	0.52	0.68	0.81
5	A"	3327	3218	0.02	50.52	0.75	0.86
6	A"	985	952	0.02	1.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	1.128	0.000
Cl2	-0.004	-0.589	0.000
H3	0.046	1.625	0.964
H4	0.046	1.625	-0.964

	C1	Cl2	H3	H4
C1		1.7173	1.0860	1.0860
Cl2	1.7173		2.4158	2.4158
H3	1.0860	2.4158		1.9283
H4	1.0860	2.4158	1.9283

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

using model chemistry: TPSSh/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	-499.473351
Energy at 298.15K
HF Energy	-499.473351
Nuclear repulsion energy	45.006687

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	3163	3059	7.97	122.87	0.08	0.14
2	A₁	1404	1358	12.73
3	A₁	833	806	35.94
4	B₁	56	54	68.81
5	B₂	3329	3220	0.01
6	B₂	984	952	0.03

Atom	y (Å)	z (Å)
C1	0.000	-1.128
Cl2	0.000	0.589
H3	0.965	-1.626
H4	-0.965	-1.626

	C1	Cl2	H3	H4
C1		1.7169	1.0859	1.0859
Cl2	1.7169		2.4164	2.4164
H3	1.0859	2.4164		1.9291
H4	1.0859	2.4164	1.9291

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.251		Br2	C1	H4	117.251
H3	C1	H4	125.201

Number	Element	Mulliken
1	C	0.201
2	Cl	-0.033
3	H	-0.084
4	H	-0.084

	x	y	z	Total
	0.086	1.178	0.000	1.181
CHELPG
AIM
ESP

	x	y	z
x	3.449	0.001	0.000
y	0.001	5.375	0.000
z	0.000	0.000	3.620

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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