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	hartrees
Energy at 0K	-500.125458
Energy at 298.15K	-500.128415
HF Energy	-500.125458
Nuclear repulsion energy	51.204406

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	3094	2965	22.04	133.61	0.01	0.01
2	A₁	1361	1304	13.48	2.14	0.37	0.54
3	A₁	753	722	27.54	12.59	0.31	0.47
4	E	3213	3079	3.65	62.90	0.75	0.86
4	E	3213	3079	3.66	62.90	0.75	0.86
5	E	1459	1398	6.90	12.29	0.75	0.86
5	E	1459	1398	6.90	12.29	0.75	0.86
6	E	1019	977	3.89	4.85	0.75	0.86
6	E	1019	977	3.89	4.85	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	1.038	-1.475
H4	0.899	-0.519	-1.475
H5	-0.899	-0.519	-1.475

	C1	Cl2	H3	H4	H5
C1		1.7844	1.0952	1.0952	1.0952
Cl2	1.7844		2.3725	2.3725	2.3725
H3	1.0952	2.3725		1.7981	1.7981
H4	1.0952	2.3725	1.7981		1.7981
H5	1.0952	2.3725	1.7981	1.7981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.575	Cl2	C1	H4	108.575
Cl2	C1	H5	108.575	H3	C1	H4	110.353
H3	C1	H5	110.353	H4	C1	H5	110.353

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

using model chemistry: mPW1PW91/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	-0.132
2	Cl	-0.157
3	H	0.096
4	H	0.096
5	H	0.096

	x	y	z	Total
	0.000	0.000	-1.950	1.950
CHELPG
AIM
ESP

<r²>	36.610
(<r²>)^1/2	6.051

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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