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	hartrees
Energy at 0K	-500.086764
Energy at 298.15K	-500.089662
HF Energy	-500.086764
Nuclear repulsion energy	50.195498

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	2991	2991	23.84	164.72	0.00	0.00
2	A₁	1293	1293	11.98	0.03	0.55	0.71
3	A₁	665	665	26.94	17.61	0.15	0.26
4	E	3098	3098	5.33	57.98	0.75	0.86
4	E	3098	3098	5.33	57.92	0.75	0.86
5	E	1404	1404	5.02	4.15	0.75	0.86
5	E	1404	1404	5.02	4.14	0.75	0.86
6	E	975	975	2.01	0.73	0.75	0.86
6	E	975	975	2.01	0.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.159
Cl2	0.000	0.000	0.673
H3	0.000	1.047	-1.496
H4	0.907	-0.524	-1.496
H5	-0.907	-0.524	-1.496

	C1	Cl2	H3	H4	H5
C1		1.8325	1.0999	1.0999	1.0999
Cl2	1.8325		2.4084	2.4084	2.4084
H3	1.0999	2.4084		1.8139	1.8139
H4	1.0999	2.4084	1.8139		1.8139
H5	1.0999	2.4084	1.8139	1.8139

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	107.804	Cl2	C1	H4	107.804
Cl2	C1	H5	107.804	H3	C1	H4	111.086
H3	C1	H5	111.086	H4	C1	H5	111.086

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

using model chemistry: BLYP/daug-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	0.447
2	Cl	0.227
3	H	-0.225
4	H	-0.225
5	H	-0.225

	x	y	z	Total
	0.000	0.000	-2.001	2.001
CHELPG
AIM
ESP

<r²>	38.076
(<r²>)^1/2	6.171

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

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

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