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	hartrees
Energy at 0K	-500.107765
Energy at 298.15K	-500.110805
HF Energy	-500.107765
Nuclear repulsion energy	51.482489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3089	3089	19.82
2	A₁	1386	1386	10.75
3	A₁	773	773	24.74
4	E	3187	3187	1.89
4	E	3187	3187	1.98
5	E	1490	1490	6.10
5	E	1490	1490	6.07
6	E	1032	1032	2.35
6	E	1032	1032	2.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.123
Cl2	0.000	0.000	0.655
H3	0.000	1.029	-1.466
H4	0.891	-0.514	-1.466
H5	-0.891	-0.514	-1.466

	C1	Cl2	H3	H4	H5
C1		1.7779	1.0845	1.0845	1.0845
Cl2	1.7779		2.3573	2.3573	2.3573
H3	1.0845	2.3573		1.7819	1.7819
H4	1.0845	2.3573	1.7819		1.7819
H5	1.0845	2.3573	1.7819	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.441	Cl2	C1	H4	108.441
Cl2	C1	H5	108.441	H3	C1	H4	110.482
H3	C1	H5	110.482	H4	C1	H5	110.482

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

using model chemistry: M06-2X/aug-cc-pV(T+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	-0.795
2	Cl	-0.109
3	H	0.301
4	H	0.301
5	H	0.301

	x	y	z	Total
	0.000	0.000	-1.938	1.938
CHELPG
AIM
ESP

	x	y	z
x	3.847	0.000	0.000
y	0.000	3.833	0.009
z	0.000	0.009	5.372

<r²>	36.600
(<r²>)^1/2	6.050

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

using model chemistry: M06-2X/aug-cc-pV(T+d)Z

States and conformations

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