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	hartrees
Energy at 0K	-500.109076
Energy at 298.15K	-500.112043
HF Energy	-500.109076
Nuclear repulsion energy	51.287330

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	3106	2957	24.55	126.60	0.00	0.01
2	A₁	1407	1339	14.36	3.05	0.63	0.77
3	A₁	753	716	28.29	16.46	0.26	0.42
4	E	3217	3062	4.45	64.85	0.75	0.86
4	E	3217	3062	4.45	64.84	0.75	0.86
5	E	1491	1419	7.54	11.04	0.75	0.86
5	E	1491	1419	7.54	11.03	0.75	0.86
6	E	1045	995	4.29	4.66	0.75	0.86
6	E	1045	995	4.29	4.66	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	1.031	-1.475
H4	0.893	-0.515	-1.475
H5	-0.893	-0.515	-1.475

	C1	Cl2	H3	H4	H5
C1		1.7841	1.0883	1.0882	1.0882
Cl2	1.7841		2.3691	2.3691	2.3691
H3	1.0883	2.3691		1.7854	1.7854
H4	1.0882	2.3691	1.7854		1.7854
H5	1.0882	2.3691	1.7854	1.7854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.705	Cl2	C1	H4	108.705
Cl2	C1	H5	108.705	H3	C1	H4	110.227
H3	C1	H5	110.227	H4	C1	H5	110.227

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.614
2	Cl	-0.021
3	H	0.211
4	H	0.211
5	H	0.211

	x	y	z	Total
	0.000	0.000	-2.130	2.130
CHELPG
AIM
ESP

<r²>	36.775
(<r²>)^1/2	6.064

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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