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	hartrees
Energy at 0K	-22.325755
Energy at 298.15K	-22.328728
Nuclear repulsion energy	19.550262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3105	2972	34.21
2	A₁	1387	1327	14.25
3	A₁	816	781	23.08
4	E	3211	3073	19.13
4	E	3211	3073	19.29
5	E	1473	1410	6.05
5	E	1473	1410	6.03
6	E	1018	974	6.70
6	E	1018	974	6.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.136
Cl2	0.000	0.000	0.663
H3	0.000	1.040	-1.487
H4	0.901	-0.520	-1.487
H5	-0.901	-0.520	-1.487

	C1	Cl2	H3	H4	H5
C1		1.7992	1.0982	1.0982	1.0982
Cl2	1.7992		2.3892	2.3892	2.3892
H3	1.0982	2.3892		1.8019	1.8019
H4	1.0982	2.3892	1.8019		1.8019
H5	1.0982	2.3892	1.8019	1.8019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.674	Cl2	C1	H4	108.674
Cl2	C1	H5	108.674	H3	C1	H4	110.256
H3	C1	H5	110.256	H4	C1	H5	110.256

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

using model chemistry: B1B95/CEP-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	-0.442
2	Cl	-0.154
3	H	0.199
4	H	0.199
5	H	0.199

	x	y	z	Total
	0.000	0.000	-2.094	2.094
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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