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	hartrees
Energy at 0K	-500.078328
Energy at 298.15K
HF Energy	-500.078328
Nuclear repulsion energy	50.429809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2983	2983	23.60
2	A₁	1310	1310	17.83
3	A₁	680	680	26.07
4	E	3086	3086	7.67
4	E	3086	3086	7.67
5	E	1410	1410	4.90
5	E	1410	1410	4.90
6	E	977	977	3.32
6	E	977	977	3.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.147
Cl2	0.000	0.000	0.669
H3	0.000	1.048	-1.496
H4	0.908	-0.524	-1.496
H5	-0.908	-0.524	-1.496

	C1	Cl2	H3	H4	H5
C1		1.8165	1.1047	1.1047	1.1047
Cl2	1.8165		2.4057	2.4057	2.4057
H3	1.1047	2.4057		1.8154	1.8154
H4	1.1047	2.4057	1.8154		1.8154
H5	1.1047	2.4057	1.8154	1.8154

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.406	Cl2	C1	H4	108.406
Cl2	C1	H5	108.406	H3	C1	H4	110.515
H3	C1	H5	110.515	H4	C1	H5	110.515

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

using model chemistry: BLYP/cc-pV(D+d)Z

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	-0.050
2	Cl	-0.146
3	H	0.065
4	H	0.065
5	H	0.065

	x	y	z	Total
	0.000	0.000	-1.838	1.838
CHELPG
AIM
ESP

<r²>	37.470
(<r²>)^1/2	6.121

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

using model chemistry: BLYP/cc-pV(D+d)Z

States and conformations

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