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	hartrees
Energy at 0K	-499.866284
Energy at 298.15K	-499.869212
HF Energy	-499.866284
Nuclear repulsion energy	50.807219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2999	2999	22.00
2	A₁	1304	1304	12.86
3	A₁	717	717	24.23
4	E	3113	3113	4.49
4	E	3113	3113	4.49
5	E	1402	1402	6.30
5	E	1402	1402	6.30
6	E	979	979	4.15
6	E	979	979	4.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.135
Cl2	0.000	0.000	0.663
H3	0.000	1.047	-1.487
H4	0.907	-0.523	-1.487
H5	-0.907	-0.523	-1.487

	C1	Cl2	H3	H4	H5
C1		1.7980	1.1044	1.1044	1.1044
Cl2	1.7980		2.3913	2.3913	2.3913
H3	1.1044	2.3913		1.8131	1.8131
H4	1.1044	2.3913	1.8131		1.8131
H5	1.1044	2.3913	1.8131	1.8131

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.587	Cl2	C1	H4	108.587
Cl2	C1	H5	108.587	H3	C1	H4	110.341
H3	C1	H5	110.341	H4	C1	H5	110.341

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

using model chemistry: PBEPBE/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	-0.107
2	Cl	-0.148
3	H	0.085
4	H	0.085
5	H	0.085

	x	y	z	Total
	0.000	0.000	-1.864	1.864
CHELPG
AIM
ESP

<r²>	37.060
(<r²>)^1/2	6.088

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

using model chemistry: PBEPBE/cc-pCVDZ

States and conformations

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