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	hartrees
Energy at 0K	-500.103418
Energy at 298.15K	-500.106389
HF Energy	-500.103418
Nuclear repulsion energy	51.297523

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	3118	2957	23.10	111.73	0.01	0.01
2	A₁	1426	1352	14.33	5.28	0.49	0.66
3	A₁	758	719	27.68	13.49	0.32	0.48
4	E	3225	3058	5.66	61.60	0.75	0.86
4	E	3225	3058	5.66	61.60	0.75	0.86
5	E	1515	1437	7.39	17.04	0.75	0.86
5	E	1515	1437	7.39	17.04	0.75	0.86
6	E	1058	1003	5.02	7.55	0.75	0.86
6	E	1058	1003	5.02	7.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.125
Cl2	0.000	0.000	0.658
H3	0.000	1.031	-1.476
H4	0.893	-0.516	-1.476
H5	-0.893	-0.516	-1.476

	C1	Cl2	H3	H4	H5
C1		1.7830	1.0890	1.0890	1.0890
Cl2	1.7830		2.3694	2.3694	2.3694
H3	1.0890	2.3694		1.7860	1.7860
H4	1.0890	2.3694	1.7860		1.7860
H5	1.0890	2.3694	1.7860	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.761	Cl2	C1	H4	108.761
Cl2	C1	H5	108.761	H3	C1	H4	110.172
H3	C1	H5	110.172	H4	C1	H5	110.172

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

using model chemistry: mPW1PW91/6-31G*

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	-0.602
2	Cl	-0.075
3	H	0.226
4	H	0.226
5	H	0.226

	x	y	z	Total
	0.000	0.000	-2.072	2.072
CHELPG
AIM
ESP

<r²>	36.593
(<r²>)^1/2	6.049

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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