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	hartrees
Energy at 0K	-499.930617
Energy at 298.15K	-499.933573
HF Energy	-499.930617
Nuclear repulsion energy	51.203399

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	3087	2970	21.93	135.69	0.01	0.01
2	A₁	1355	1303	12.91	2.40	0.37	0.54
3	A₁	754	725	27.21	12.31	0.31	0.47
4	E	3206	3084	3.66	64.23	0.75	0.86
4	E	3206	3084	3.65	64.23	0.75	0.86
5	E	1452	1397	6.96	12.58	0.75	0.86
5	E	1452	1397	6.96	12.59	0.75	0.86
6	E	1016	978	3.99	4.89	0.75	0.86
6	E	1016	978	3.99	4.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.126
Cl2	0.000	0.000	0.658
H3	0.000	1.039	-1.476
H4	0.900	-0.520	-1.476
H5	-0.900	-0.520	-1.476

	C1	Cl2	H3	H4	H5
C1		1.7837	1.0964	1.0964	1.0964
Cl2	1.7837		2.3730	2.3730	2.3730
H3	1.0964	2.3730		1.7999	1.7999
H4	1.0964	2.3730	1.7999		1.7999
H5	1.0964	2.3730	1.7999	1.7999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.602	Cl2	C1	H4	108.602
Cl2	C1	H5	108.602	H3	C1	H4	110.327
H3	C1	H5	110.327	H4	C1	H5	110.327

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

using model chemistry: HSEh1PBE/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	-0.136
2	Cl	-0.154
3	H	0.097
4	H	0.097
5	H	0.097

	x	y	z	Total
	0.000	0.000	-1.936	1.936
CHELPG
AIM
ESP

<r²>	36.634
(<r²>)^1/2	6.053

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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