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	hartrees
Energy at 0K	-499.898328
Energy at 298.15K	-499.901331
HF Energy	-499.898328
Nuclear repulsion energy	51.072515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3001	3001	23.42
2	A₁	1324	1324	8.64
3	A₁	713	713	22.36
4	E	3097	3097	3.76
4	E	3097	3097	3.76
5	E	1428	1428	6.12
5	E	1428	1428	6.11
6	E	993	993	2.62
6	E	993	993	2.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.132
Cl2	0.000	0.000	0.660
H3	0.000	1.038	-1.478
H4	0.899	-0.519	-1.478
H5	-0.899	-0.519	-1.478

	C1	Cl2	H3	H4	H5
C1		1.7918	1.0938	1.0938	1.0938
Cl2	1.7918		2.3765	2.3765	2.3765
H3	1.0938	2.3765		1.7972	1.7972
H4	1.0938	2.3765	1.7972		1.7972
H5	1.0938	2.3765	1.7972	1.7972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.452	Cl2	C1	H4	108.452
Cl2	C1	H5	108.452	H3	C1	H4	110.471
H3	C1	H5	110.471	H4	C1	H5	110.471

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

using model chemistry: PBEPBE/aug-cc-pV(T+d)Z

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	-0.430
2	Cl	-0.203
3	H	0.211
4	H	0.211
5	H	0.211

	x	y	z	Total
	0.000	0.000	-1.887	1.887
CHELPG
AIM
ESP

	x	y	z
x	4.051	0.000	0.000
y	0.000	4.051	-0.000
z	0.000	-0.000	5.575

<r²>	37.051
(<r²>)^1/2	6.087

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

using model chemistry: PBEPBE/aug-cc-pV(T+d)Z

States and conformations

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