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	hartrees
Energy at 0K	-500.158804
Energy at 298.15K	-500.161749
HF Energy	-500.158804
Nuclear repulsion energy	51.125947

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	3072	3072	23.10	143.29	0.00	0.00
2	A₁	1380	1380	12.97	0.64	0.32	0.49
3	A₁	714	714	26.59	13.69	0.29	0.45
4	E	3167	3167	5.93	57.91	0.75	0.86
4	E	3167	3167	5.93	57.91	0.75	0.86
5	E	1484	1484	5.88	8.35	0.75	0.86
5	E	1484	1484	5.88	8.35	0.75	0.86
6	E	1026	1026	2.79	3.14	0.75	0.86
6	E	1026	1026	2.79	3.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.134
Cl2	0.000	0.000	0.661
H3	0.000	1.030	-1.476
H4	0.892	-0.515	-1.476
H5	-0.892	-0.515	-1.476

	C1	Cl2	H3	H4	H5
C1		1.7945	1.0850	1.0850	1.0850
Cl2	1.7945		2.3718	2.3718	2.3718
H3	1.0850	2.3718		1.7834	1.7834
H4	1.0850	2.3718	1.7834		1.7834
H5	1.0850	2.3718	1.7834	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.381	Cl2	C1	H4	108.381
Cl2	C1	H5	108.381	H3	C1	H4	110.539
H3	C1	H5	110.539	H4	C1	H5	110.539

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

using model chemistry: B3LYPultrafine/Def2TZVPP

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	-0.241
2	Cl	-0.171
3	H	0.137
4	H	0.137
5	H	0.137

	x	y	z	Total
	0.000	0.000	-1.932	1.932
CHELPG
AIM
ESP

<r²>	36.922
(<r²>)^1/2	6.076

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

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

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