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	hartrees
Energy at 0K	-500.095387
Energy at 298.15K	-500.098345
HF Energy	-500.095387
Nuclear repulsion energy	51.316573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3074	2956	23.13
2	A₁	1373	1321	10.35
3	A₁	739	710	25.41
4	E	3175	3053	5.01
4	E	3175	3053	5.01
5	E	1476	1419	6.33
5	E	1476	1419	6.33
6	E	1026	987	3.07
6	E	1026	987	3.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.127
Cl2	0.000	0.000	0.657
H3	0.000	1.030	-1.471
H4	0.892	-0.515	-1.471
H5	-0.892	-0.515	-1.471

	C1	Cl2	H3	H4	H5
C1		1.7845	1.0863	1.0863	1.0863
Cl2	1.7845		2.3651	2.3651	2.3651
H3	1.0863	2.3651		1.7844	1.7844
H4	1.0863	2.3651	1.7844		1.7844
H5	1.0863	2.3651	1.7844	1.7844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.486	Cl2	C1	H4	108.486
Cl2	C1	H5	108.486	H3	C1	H4	110.438
H3	C1	H5	110.438	H4	C1	H5	110.438

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.175
2	Cl	-0.168
3	H	0.114
4	H	0.114
5	H	0.114

	x	y	z	Total
	0.000	0.000	-1.947	1.947
CHELPG
AIM
ESP

<r²>	36.619
(<r²>)^1/2	6.051

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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