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	hartrees
Energy at 0K	-499.869219
Energy at 298.15K	-499.872137
HF Energy	-499.869219
Nuclear repulsion energy	50.735530

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	3001	2983	23.47	162.32	0.00	0.00
2	A₁	1292	1285	9.18	0.25	0.31	0.48
3	A₁	712	707	23.87	13.60	0.15	0.26
4	E	3115	3096	4.03	56.57	0.75	0.86
4	E	3115	3096	4.03	56.55	0.75	0.86
5	E	1393	1384	5.80	4.23	0.75	0.86
5	E	1393	1384	5.80	4.24	0.75	0.86
6	E	977	971	2.80	0.64	0.75	0.86
6	E	977	971	2.80	0.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.140
Cl2	0.000	0.000	0.664
H3	0.000	1.046	-1.484
H4	0.906	-0.523	-1.484
H5	-0.906	-0.523	-1.484

	C1	Cl2	H3	H4	H5
C1		1.8040	1.1016	1.1016	1.1016
Cl2	1.8040		2.3898	2.3898	2.3898
H3	1.1016	2.3898		1.8123	1.8123
H4	1.1016	2.3898	1.8123		1.8123
H5	1.1016	2.3898	1.8123	1.8123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.224	Cl2	C1	H4	108.224
Cl2	C1	H5	108.224	H3	C1	H4	110.689
H3	C1	H5	110.689	H4	C1	H5	110.689

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

using model chemistry: PBEPBEultrafine/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	0.381
2	Cl	-0.112
3	H	-0.090
4	H	-0.090
5	H	-0.090

	x	y	z	Total
	0.000	0.000	-1.942	1.942
CHELPG
AIM
ESP

<r²>	37.398
(<r²>)^1/2	6.115

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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