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	hartrees
Energy at 0K	-500.111962
Energy at 298.15K	-500.114931
HF Energy	-500.111962
Nuclear repulsion energy	51.158222

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	3091	3091	28.91	117.16	0.01	0.01
2	A₁	1420	1420	14.35	2.70	0.62	0.76
3	A₁	748	748	29.55	14.70	0.32	0.49
4	E	3197	3197	8.69	60.62	0.75	0.86
4	E	3197	3197	8.71	60.61	0.75	0.86
5	E	1503	1503	7.12	12.84	0.75	0.86
5	E	1503	1503	7.13	12.84	0.75	0.86
6	E	1055	1055	7.44	5.45	0.75	0.86
6	E	1055	1055	7.43	5.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.132
Cl2	0.000	0.000	0.660
H3	0.000	1.031	-1.477
H4	0.893	-0.515	-1.477
H5	-0.893	-0.515	-1.477

	C1	Cl2	H3	H4	H5
C1		1.7914	1.0870	1.0870	1.0870
Cl2	1.7914		2.3722	2.3722	2.3722
H3	1.0870	2.3722		1.7854	1.7854
H4	1.0870	2.3722	1.7854		1.7854
H5	1.0870	2.3722	1.7854	1.7854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.512	Cl2	C1	H4	108.512
Cl2	C1	H5	108.512	H3	C1	H4	110.413
H3	C1	H5	110.413	H4	C1	H5	110.413

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

using model chemistry: wB97X-D/6-311G*

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	-0.691
2	Cl	-0.104
3	H	0.265
4	H	0.265
5	H	0.265

	x	y	z	Total
	0.000	0.000	-2.154	2.154
CHELPG
AIM
ESP

	x	y	z
x	2.365	0.000	0.000
y	0.000	2.366	-0.000
z	0.000	-0.000	4.404

<r²>	36.995
(<r²>)^1/2	6.082

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

using model chemistry: wB97X-D/6-311G*

States and conformations

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