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	hartrees
Energy at 0K	-499.141228
Energy at 298.15K	-499.144234
HF Energy	-499.141228
Nuclear repulsion energy	51.521393

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	3218	2917	32.70	139.32	0.00	0.01
2	A₁	1505	1364	22.33	0.01	0.30	0.46
3	A₁	773	701	43.99	19.66	0.30	0.46
4	E	3315	3005	9.51	58.71	0.75	0.86
4	E	3315	3005	9.51	58.71	0.75	0.86
5	E	1604	1454	5.65	7.42	0.75	0.86
5	E	1604	1454	5.65	7.42	0.75	0.86
6	E	1116	1012	1.89	2.40	0.75	0.86
6	E	1116	1012	1.89	2.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.125
Cl2	0.000	0.000	0.656
H3	0.000	1.022	-1.464
H4	0.885	-0.511	-1.464
H5	-0.885	-0.511	-1.464

	C1	Cl2	H3	H4	H5
C1		1.7810	1.0764	1.0764	1.0764
Cl2	1.7810		2.3534	2.3534	2.3534
H3	1.0764	2.3534		1.7694	1.7694
H4	1.0764	2.3534	1.7694		1.7694
H5	1.0764	2.3534	1.7694	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.366	Cl2	C1	H4	108.366
Cl2	C1	H5	108.366	H3	C1	H4	110.554
H3	C1	H5	110.554	H4	C1	H5	110.554

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

using model chemistry: HF/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	-0.120
2	Cl	-0.179
3	H	0.100
4	H	0.100
5	H	0.100

	x	y	z	Total
	0.000	0.000	-2.125	2.125
CHELPG
AIM
ESP

<r²>	36.533
(<r²>)^1/2	6.044

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

using model chemistry: HF/Def2TZVPP

States and conformations

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