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	hartrees
Energy at 0K	-499.148911
Energy at 298.15K	-499.151920
HF Energy	-499.148911
Nuclear repulsion energy	51.506744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3214	2926	32.65
2	A₁	1504	1369	21.32
3	A₁	773	703	43.07
4	E	3311	3014	9.36
4	E	3311	3014	9.36
5	E	1603	1459	5.50
5	E	1603	1459	5.50
6	E	1116	1016	1.85
6	E	1116	1016	1.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.126
Cl2	0.000	0.000	0.656
H3	0.000	1.022	-1.465
H4	0.885	-0.511	-1.465
H5	-0.885	-0.511	-1.465

	C1	Cl2	H3	H4	H5
C1		1.7816	1.0765	1.0765	1.0765
Cl2	1.7816		2.3538	2.3538	2.3538
H3	1.0765	2.3538		1.7698	1.7698
H4	1.0765	2.3538	1.7698		1.7698
H5	1.0765	2.3538	1.7698	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.342	Cl2	C1	H4	108.342
Cl2	C1	H5	108.342	H3	C1	H4	110.576
H3	C1	H5	110.576	H4	C1	H5	110.576

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

using model chemistry: HF/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	-0.143
2	Cl	-0.210
3	H	0.118
4	H	0.118
5	H	0.118

	x	y	z	Total
	0.000	0.000	-2.131	2.131
CHELPG
AIM
ESP

<r²>	36.545
(<r²>)^1/2	6.045

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

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

States and conformations

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