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	hartrees
Energy at 0K	-500.123988
Energy at 298.15K	-500.126902
HF Energy	-500.123988
Nuclear repulsion energy	50.627707

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	3014	3014	28.58	159.77	0.00	0.00
2	A₁	1315	1315	12.95	0.09	0.24	0.39
3	A₁	682	682	28.40	15.57	0.16	0.27
4	E	3128	3128	7.50	56.45	0.75	0.86
4	E	3128	3128	7.50	56.40	0.75	0.86
5	E	1417	1417	4.85	4.06	0.75	0.86
5	E	1417	1417	4.85	4.06	0.75	0.86
6	E	992	992	2.33	0.68	0.75	0.86
6	E	992	992	2.33	0.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.146
Cl2	0.000	0.000	0.666
H3	0.000	1.044	-1.485
H4	0.904	-0.522	-1.485
H5	-0.904	-0.522	-1.485

	C1	Cl2	H3	H4	H5
C1		1.8121	1.0976	1.0976	1.0976
Cl2	1.8121		2.3914	2.3914	2.3914
H3	1.0976	2.3914		1.8079	1.8079
H4	1.0976	2.3914	1.8079		1.8079
H5	1.0976	2.3914	1.8079	1.8079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.019	Cl2	C1	H4	108.019
Cl2	C1	H5	108.019	H3	C1	H4	110.884
H3	C1	H5	110.884	H4	C1	H5	110.884

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

using model chemistry: B97D3/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	0.432
2	Cl	-0.126
3	H	-0.102
4	H	-0.102
5	H	-0.102

	x	y	z	Total
	0.000	0.000	-1.998	1.998
CHELPG
AIM
ESP

	x	y	z
x	3.885	0.000	0.000
y	0.000	3.885	-0.000
z	0.000	-0.000	5.502

<r²>	37.427
(<r²>)^1/2	6.118

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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