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	hartrees
Energy at 0K	-500.112546
Energy at 298.15K	-500.115494
HF Energy	-500.112546
Nuclear repulsion energy	50.878045

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	3087	2966	22.13	113.58	0.01	0.01
2	A₁	1398	1343	18.20	4.56	0.48	0.65
3	A₁	718	690	28.97	14.69	0.32	0.48
4	E	3192	3067	6.86	59.52	0.75	0.86
4	E	3192	3067	6.86	59.52	0.75	0.86
5	E	1495	1436	5.96	16.50	0.75	0.86
5	E	1495	1436	5.96	16.50	0.75	0.86
6	E	1035	995	3.96	7.73	0.75	0.86
6	E	1035	995	3.96	7.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.140
Cl2	0.000	0.000	0.664
H3	0.000	1.033	-1.484
H4	0.895	-0.517	-1.484
H5	-0.895	-0.517	-1.484

	C1	Cl2	H3	H4	H5
C1		1.8037	1.0891	1.0891	1.0891
Cl2	1.8037		2.3840	2.3840	2.3840
H3	1.0891	2.3840		1.7894	1.7894
H4	1.0891	2.3840	1.7894		1.7894
H5	1.0891	2.3840	1.7894	1.7894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.454	Cl2	C1	H4	108.454
Cl2	C1	H5	108.454	H3	C1	H4	110.469
H3	C1	H5	110.469	H4	C1	H5	110.469

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	-0.399
2	Cl	-0.093
3	H	0.164
4	H	0.164
5	H	0.164

	x	y	z	Total
	0.000	0.000	-2.082	2.082
CHELPG
AIM
ESP

<r²>	37.060
(<r²>)^1/2	6.088

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)