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	hartrees
Energy at 0K	-500.108534
Energy at 298.15K	-500.111483
HF Energy	-500.108534
Nuclear repulsion energy	50.866294

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	3096	2966	23.02	109.86	0.01	0.02
2	A₁	1414	1354	19.11	4.90	0.49	0.66
3	A₁	720	690	29.17	14.60	0.32	0.48
4	E	3196	3062	7.41	61.04	0.75	0.86
4	E	3196	3062	7.41	61.04	0.75	0.86
5	E	1510	1447	6.07	17.11	0.75	0.86
5	E	1510	1447	6.07	17.11	0.75	0.86
6	E	1045	1001	4.23	8.16	0.75	0.86
6	E	1045	1001	4.23	8.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.139
Cl2	0.000	0.000	0.664
H3	0.000	1.034	-1.485
H4	0.895	-0.517	-1.485
H5	-0.895	-0.517	-1.485

	C1	Cl2	H3	H4	H5
C1		1.8036	1.0901	1.0901	1.0901
Cl2	1.8036		2.3853	2.3853	2.3853
H3	1.0901	2.3853		1.7904	1.7904
H4	1.0901	2.3853	1.7904		1.7904
H5	1.0901	2.3853	1.7904	1.7904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.510	Cl2	C1	H4	108.510
Cl2	C1	H5	108.510	H3	C1	H4	110.415
H3	C1	H5	110.415	H4	C1	H5	110.415

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

using model chemistry: B3LYPultrafine/6-31G*

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	-0.517
2	Cl	-0.090
3	H	0.202
4	H	0.202
5	H	0.202

	x	y	z	Total
	0.000	0.000	-2.084	2.084
CHELPG
AIM
ESP

<r²>	37.074
(<r²>)^1/2	6.089

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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