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	hartrees
Energy at 0K	-499.861612
Energy at 298.15K	-499.864532
HF Energy	-499.861612
Nuclear repulsion energy	50.770237

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	2999	2981	21.96	139.87	0.00	0.01
2	A₁	1304	1296	13.35	3.87	0.37	0.54
3	A₁	718	714	24.45	10.42	0.30	0.47
4	E	3112	3094	4.60	65.09	0.75	0.86
4	E	3112	3094	4.60	65.09	0.75	0.86
5	E	1402	1394	6.15	13.40	0.75	0.86
5	E	1402	1394	6.15	13.40	0.75	0.86
6	E	979	973	4.02	5.55	0.75	0.86
6	E	979	973	4.02	5.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.136
Cl2	0.000	0.000	0.664
H3	0.000	1.047	-1.488
H4	0.907	-0.524	-1.488
H5	-0.907	-0.524	-1.488

	C1	Cl2	H3	H4	H5
C1		1.7995	1.1049	1.1049	1.1049
Cl2	1.7995		2.3927	2.3927	2.3927
H3	1.1049	2.3927		1.8141	1.8141
H4	1.1049	2.3927	1.8141		1.8141
H5	1.1049	2.3927	1.8141	1.8141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.565	Cl2	C1	H4	108.565
Cl2	C1	H5	108.565	H3	C1	H4	110.362
H3	C1	H5	110.362	H4	C1	H5	110.362

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

using model chemistry: PBEPBEultrafine/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	-0.122
2	Cl	-0.143
3	H	0.088
4	H	0.088
5	H	0.088

	x	y	z	Total
	0.000	0.000	-1.859	1.859
CHELPG
AIM
ESP

<r²>	37.082
(<r²>)^1/2	6.089

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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