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	hartrees
Energy at 0K	-500.158582
Energy at 298.15K
HF Energy	-500.158582
Nuclear repulsion energy	50.984942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3015	3015	27.35
2	A₁	1347	1347	11.97
3	A₁	688	688	26.36
4	E	3114	3114	6.64
4	E	3114	3114	6.65
5	E	1453	1453	5.24
5	E	1453	1453	5.23
6	E	1007	1007	2.16
6	E	1007	1007	2.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.137
Cl2	0.000	0.000	0.662
H3	0.000	1.035	-1.478
H4	0.896	-0.517	-1.478
H5	-0.896	-0.517	-1.478

	C1	Cl2	H3	H4	H5
C1		1.7989	1.0895	1.0895	1.0895
Cl2	1.7989		2.3773	2.3773	2.3773
H3	1.0895	2.3773		1.7921	1.7921
H4	1.0895	2.3773	1.7921		1.7921
H5	1.0895	2.3773	1.7921	1.7921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.258	Cl2	C1	H4	108.258
Cl2	C1	H5	108.258	H3	C1	H4	110.657
H3	C1	H5	110.657	H4	C1	H5	110.657

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

using model chemistry: B97D3/aug-cc-pCVTZ

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	-0.648
2	Cl	-0.219
3	H	0.289
4	H	0.289
5	H	0.289

	x	y	z	Total
	0.000	0.000	-1.932	1.932
CHELPG
AIM
ESP

	x	y	z
x	4.014	0.000	0.000
y	0.000	4.015	-0.000
z	0.000	-0.000	5.550

<r²>	37.060
(<r²>)^1/2	6.088

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

using model chemistry: B97D3/aug-cc-pCVTZ

States and conformations

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