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	hartrees
Energy at 0K	-500.115612
Energy at 298.15K	-500.118558
HF Energy	-500.115612
Nuclear repulsion energy	50.991958

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	3077	2970	19.96	104.15	0.01	0.01
2	A₁	1376	1328	16.86	2.09	0.45	0.62
3	A₁	721	696	27.89	13.29	0.25	0.40
4	E	3180	3069	4.84	54.87	0.75	0.86
4	E	3180	3069	4.84	54.87	0.75	0.86
5	E	1480	1428	4.68	11.92	0.75	0.86
5	E	1480	1428	4.68	11.92	0.75	0.86
6	E	1024	988	2.89	4.57	0.75	0.86
6	E	1024	988	2.89	4.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.137
Cl2	0.000	0.000	0.662
H3	0.000	1.034	-1.479
H4	0.895	-0.517	-1.479
H5	-0.895	-0.517	-1.479

	C1	Cl2	H3	H4	H5
C1		1.7989	1.0888	1.0888	1.0888
Cl2	1.7989		2.3774	2.3774	2.3774
H3	1.0888	2.3774		1.7904	1.7904
H4	1.0888	2.3774	1.7904		1.7904
H5	1.0888	2.3774	1.7904	1.7904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.309	Cl2	C1	H4	108.309
Cl2	C1	H5	108.309	H3	C1	H4	110.608
H3	C1	H5	110.608	H4	C1	H5	110.608

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.336
2	Cl	-0.166
3	H	0.167
4	H	0.167
5	H	0.167

	x	y	z	Total
	0.000	0.000	-1.999	1.999
CHELPG
AIM
ESP

<r²>	36.874
(<r²>)^1/2	6.072

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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