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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	-498.811098
Energy at 298.15K
HF Energy	-498.490758
Nuclear repulsion energy	44.822252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3174	3174
2	A'	1415	1415
3	A'	832	832
4	A'	47	47
5	A"	3331	3331
6	A"	985	985

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	1.132	0.000
Cl2	0.003	-0.592	0.000
H3	-0.039	1.635	0.965
H4	-0.039	1.635	-0.965

	C1	Cl2	H3	H4
C1		1.7242	1.0891	1.0891
Cl2	1.7242		2.4272	2.4272
H3	1.0891	2.4272		1.9308
H4	1.0891	2.4272	1.9308

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

using model chemistry: QCISD(T)=FULL/daug-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	-498.811097
Energy at 298.15K
HF Energy	-498.490728
Nuclear repulsion energy	44.834612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3172	3172
2	A₁	1416	1416
3	A₁	833	833
4	B₁	77i	77i
5	B₂	3330	3330
6	B₂	986	986

Atom	y (Å)	z (Å)
C1	0.000	-1.132
Cl2	0.000	0.592
H3	0.966	-1.635
H4	-0.966	-1.635

	C1	Cl2	H3	H4
C1		1.7234	1.0893	1.0893
Cl2	1.7234		2.4272	2.4272
H3	1.0893	2.4272		1.9321
H4	1.0893	2.4272	1.9321

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.464		Br2	C1	H4	117.464
H3	C1	H4	124.856

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.517		Br2	C1	H4	117.517
H3	C1	H4	124.966

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

using model chemistry: QCISD(T)=FULL/daug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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