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	hartrees
Energy at 0K	-499.847990
Energy at 298.15K	-499.850919
HF Energy	-499.847990
Nuclear repulsion energy	50.985143

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	3010	2979	19.35	107.85	0.00	0.01
2	A₁	1327	1313	12.94	3.51	0.44	0.61
3	A₁	724	717	23.39	10.42	0.23	0.38
4	E	3117	3084	4.16	55.14	0.75	0.86
4	E	3117	3084	4.16	55.14	0.75	0.86
5	E	1430	1415	4.97	12.43	0.75	0.86
5	E	1430	1415	4.97	12.43	0.75	0.86
6	E	992	982	3.57	4.71	0.75	0.86
6	E	992	982	3.57	4.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.133
Cl2	0.000	0.000	0.661
H3	0.000	1.041	-1.481
H4	0.901	-0.520	-1.481
H5	-0.901	-0.520	-1.481

	C1	Cl2	H3	H4	H5
C1		1.7939	1.0972	1.0972	1.0972
Cl2	1.7939		2.3812	2.3812	2.3812
H3	1.0972	2.3812		1.8023	1.8023
H4	1.0972	2.3812	1.8023		1.8023
H5	1.0972	2.3812	1.8023	1.8023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.492	Cl2	C1	H4	108.492
Cl2	C1	H5	108.492	H3	C1	H4	110.432
H3	C1	H5	110.432	H4	C1	H5	110.432

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.378
2	Cl	-0.148
3	H	0.176
4	H	0.176
5	H	0.176

	x	y	z	Total
	0.000	0.000	-1.929	1.929
CHELPG
AIM
ESP

<r²>	36.844
(<r²>)^1/2	6.070

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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