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	hartrees
Energy at 0K	-499.908658
Energy at 298.15K	-499.911627
HF Energy	-499.908658
Nuclear repulsion energy	51.298970

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	3112	2960	22.97	112.08	0.01	0.01
2	A₁	1420	1351	14.12	5.62	0.49	0.66
3	A₁	759	721	27.52	13.20	0.31	0.48
4	E	3219	3061	5.59	61.52	0.75	0.86
4	E	3219	3061	5.59	61.52	0.75	0.86
5	E	1510	1436	7.35	17.28	0.75	0.86
5	E	1510	1436	7.35	17.28	0.75	0.86
6	E	1055	1003	5.08	7.62	0.75	0.86
6	E	1055	1003	5.08	7.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.125
Cl2	0.000	0.000	0.657
H3	0.000	1.032	-1.476
H4	0.894	-0.516	-1.476
H5	-0.894	-0.516	-1.476

	C1	Cl2	H3	H4	H5
C1		1.7822	1.0902	1.0902	1.0902
Cl2	1.7822		2.3700	2.3700	2.3700
H3	1.0902	2.3700		1.7876	1.7876
H4	1.0902	2.3700	1.7876		1.7876
H5	1.0902	2.3700	1.7876	1.7876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.795	Cl2	C1	H4	108.795
Cl2	C1	H5	108.795	H3	C1	H4	110.139
H3	C1	H5	110.139	H4	C1	H5	110.139

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

using model chemistry: HSEh1PBE/6-31G*

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	-0.600
2	Cl	-0.074
3	H	0.224
4	H	0.224
5	H	0.224

	x	y	z	Total
	0.000	0.000	-2.060	2.060
CHELPG
AIM
ESP

<r²>	36.616
(<r²>)^1/2	6.051

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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