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	hartrees
Energy at 0K	-500.102112
Energy at 298.15K	-500.105074
HF Energy	-500.102112
Nuclear repulsion energy	51.078958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3089	3089	21.62
2	A₁	1362	1362	13.23
3	A₁	747	747	28.00
4	E	3210	3210	3.70
4	E	3210	3210	3.69
5	E	1464	1464	7.20
5	E	1464	1464	7.16
6	E	1017	1017	3.60
6	E	1017	1017	3.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.131
Cl2	0.000	0.000	0.660
H3	0.000	1.039	-1.478
H4	0.900	-0.519	-1.478
H5	-0.900	-0.519	-1.478

	C1	Cl2	H3	H4	H5
C1		1.7905	1.0954	1.0954	1.0954
Cl2	1.7905		2.3768	2.3768	2.3768
H3	1.0954	2.3768		1.7994	1.7994
H4	1.0954	2.3768	1.7994		1.7994
H5	1.0954	2.3768	1.7994	1.7994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.486	Cl2	C1	H4	108.486
Cl2	C1	H5	108.486	H3	C1	H4	110.438
H3	C1	H5	110.438	H4	C1	H5	110.438

All results from a given calculation for CH₃Cl (Methyl chloride)

using model chemistry: wB97X-D/cc-pCVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.115
2	Cl	-0.163
3	H	0.093
4	H	0.093
5	H	0.093

	x	y	z	Total
	0.000	0.000	-2.012	2.012
CHELPG
AIM
ESP

	x	y	z
x	2.430	0.000	0.000
y	0.000	2.430	-0.000
z	0.000	-0.000	4.289

<r²>	36.746
(<r²>)^1/2	6.062

All results from a given calculation for CH3Cl (Methyl chloride)

using model chemistry: wB97X-D/cc-pCVDZ

States and conformations

All results from a given calculation for CH₃Cl (Methyl chloride)