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	hartrees
Energy at 0K	-500.159664
Energy at 298.15K	-500.162695
HF Energy	-500.159664
Nuclear repulsion energy	51.504341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3090	3090	23.32
2	A₁	1380	1380	9.25
3	A₁	749	749	25.08
4	E	3190	3190	3.38
4	E	3190	3190	3.38
5	E	1482	1482	6.68
5	E	1482	1482	6.68
6	E	1033	1033	2.45
6	E	1033	1033	2.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.122
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		1.7763	1.0850	1.0850	1.0850
Cl2	1.7763		2.3574	2.3574	2.3574
H3	1.0850	2.3574		1.7818	1.7818
H4	1.0850	2.3574	1.7818		1.7818
H5	1.0850	2.3574	1.7818	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.529	Cl2	C1	H4	108.529
Cl2	C1	H5	108.529	H3	C1	H4	110.396
H3	C1	H5	110.396	H4	C1	H5	110.396

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

using model chemistry: mPW1PW91/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	-0.428
2	Cl	-0.231
3	H	0.220
4	H	0.220
5	H	0.220

	x	y	z	Total
	0.000	0.000	-1.927	1.927
CHELPG
AIM
ESP

<r²>	36.504
(<r²>)^1/2	6.042

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

using model chemistry: mPW1PW91/aug-cc-pV(T+d)Z

States and conformations

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