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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	-499.405259
Energy at 298.15K
HF Energy	-499.405259
Nuclear repulsion energy	45.268249

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'	3220	3054	6.59	102.23	0.13	0.23
2	A'	1447	1373	12.79	3.73	0.60	0.75
3	A'	858	814	39.22	6.85	0.30	0.46
4	A'	136	129	94.34	0.71	0.56	0.72
5	A"	3370	3196	0.10	52.25	0.75	0.86
6	A"	1022	969	0.30	5.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	1.120	0.000
Cl2	-0.004	-0.586	0.000
H3	0.050	1.623	0.955
H4	0.050	1.623	-0.955

	C1	Cl2	H3	H4
C1		1.7060	1.0804	1.0804
Cl2	1.7060		2.4071	2.4071
H3	1.0804	2.4071		1.9092
H4	1.0804	2.4071	1.9092

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

using model chemistry: wB97X-D/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	-499.405257
Energy at 298.15K
HF Energy	-499.405257
Nuclear repulsion energy	45.273513

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	3222	3056	6.31	101.99	0.13	0.23
2	A₁	1447	1373	12.87
3	A₁	859	814	38.93
4	B₁	59i	56i	96.71
5	B₂	3372	3199	0.07
6	B₂	1020	968	0.31

Atom	y (Å)	z (Å)
C1	0.000	-1.119
Cl2	0.000	0.586
H3	0.955	-1.624
H4	-0.955	-1.624

	C1	Cl2	H3	H4
C1		1.7056	1.0803	1.0803
Cl2	1.7056		2.4078	2.4078
H3	1.0803	2.4078		1.9104
H4	1.0803	2.4078	1.9104

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.747		Br2	C1	H4	117.747
H3	C1	H4	124.149

Number	Element	Mulliken
1	C	-0.452
2	Cl	0.009
3	H	0.222
4	H	0.222

	x	y	z	Total
	0.111	1.266	0.000	1.270
CHELPG
AIM
ESP

	x	y	z
x	1.517	0.028	0.000
y	0.028	4.205	0.000
z	0.000	0.000	2.328

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

using model chemistry: wB97X-D/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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