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	hartrees
Energy at 0K	-497.794946
Energy at 298.15K	-497.797861
HF Energy	-497.794946
Nuclear repulsion energy	50.337829

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	3037	3037	19.70	103.74	0.01	0.01
2	A₁	1401	1401	8.53	5.56	0.50	0.67
3	A₁	646	646	27.95	13.40	0.32	0.49
4	E	3137	3137	8.33	56.19	0.75	0.86
4	E	3137	3137	8.33	56.20	0.75	0.86
5	E	1518	1518	9.34	19.95	0.75	0.86
5	E	1518	1518	9.34	19.95	0.75	0.86
6	E	1034	1034	6.83	8.89	0.75	0.86
6	E	1034	1034	6.83	8.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.156
Cl2	0.000	0.000	0.672
H3	0.000	1.041	-1.495
H4	0.901	-0.520	-1.495
H5	-0.901	-0.520	-1.495

	C1	Cl2	H3	H4	H5
C1		1.8282	1.0943	1.0943	1.0943
Cl2	1.8282		2.4037	2.4037	2.4037
H3	1.0943	2.4037		1.8023	1.8023
H4	1.0943	2.4037	1.8023		1.8023
H5	1.0943	2.4037	1.8023	1.8023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.026	Cl2	C1	H4	108.026
Cl2	C1	H5	108.026	H3	C1	H4	110.877
H3	C1	H5	110.877	H4	C1	H5	110.877

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

using model chemistry: B97D3/3-21G*

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	-0.671
2	Cl	-0.076
3	H	0.249
4	H	0.249
5	H	0.249

	x	y	z	Total
	0.000	0.000	-2.119	2.119
CHELPG
AIM
ESP

<r²>	37.582
(<r²>)^1/2	6.130

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

using model chemistry: B97D3/3-21G*

States and conformations

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