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	hartrees
Energy at 0K	-500.073359
Energy at 298.15K	-500.076316
HF Energy	-500.073359
Nuclear repulsion energy	51.129837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3101	3101	20.32	154.68	0.00	0.00
2	A₁	1348	1348	8.77	0.01	0.02	0.04
3	A₁	752	752	27.34	17.60	0.18	0.31
4	E	3212	3212	2.65	53.74	0.75	0.86
4	E	3212	3212	2.68	53.80	0.75	0.86
5	E	1451	1451	6.65	3.85	0.75	0.86
5	E	1451	1451	6.72	3.85	0.75	0.86
6	E	1015	1015	2.43	0.75	0.75	0.86
6	E	1015	1015	2.42	0.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.132
Cl2	0.000	0.000	0.659
H3	0.000	1.038	-1.471
H4	0.899	-0.519	-1.471
H5	-0.899	-0.519	-1.471

	C1	Cl2	H3	H4	H5
C1		1.7912	1.0918	1.0918	1.0918
Cl2	1.7912		2.3696	2.3696	2.3696
H3	1.0918	2.3696		1.7976	1.7976
H4	1.0918	2.3696	1.7976		1.7976
H5	1.0918	2.3696	1.7976	1.7976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.091	Cl2	C1	H4	108.091
Cl2	C1	H5	108.091	H3	C1	H4	110.816
H3	C1	H5	110.816	H4	C1	H5	110.816

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

using model chemistry: M06-2X/aug-cc-pVDZ

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	0.419
2	Cl	-0.061
3	H	-0.119
4	H	-0.119
5	H	-0.119

	x	y	z	Total
	0.000	0.000	-2.013	2.013
CHELPG
AIM
ESP

	x	y	z
x	3.723	0.000	0.000
y	0.000	3.726	-0.002
z	0.000	-0.002	5.307

<r²>	36.935
(<r²>)^1/2	6.077

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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