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	hartrees
Energy at 0K	-54.848871
Energy at 298.15K	-54.851781
HF Energy	-54.848871
Nuclear repulsion energy	26.043054

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	3103	2983	21.26	140.78	0.01	0.03
2	A₁	1395	1341	5.84	0.60	0.75	0.86
3	A₁	655	630	25.26	26.71	0.34	0.51
4	E	3236	3110	18.86	51.68	0.75	0.86
4	E	3236	3110	18.86	51.68	0.75	0.86
5	E	1496	1438	12.48	16.70	0.75	0.86
5	E	1496	1438	12.48	16.70	0.75	0.86
6	E	1018	978	6.88	12.50	0.75	0.86
6	E	1018	978	6.88	12.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.189
Cl2	0.000	0.000	0.687
H3	0.000	1.040	-1.514
H4	0.901	-0.520	-1.514
H5	-0.901	-0.520	-1.514

	C1	Cl2	H3	H4	H5
C1		1.8751	1.0895	1.0895	1.0895
Cl2	1.8751		2.4337	2.4337	2.4337
H3	1.0895	2.4337		1.8011	1.8011
H4	1.0895	2.4337	1.8011		1.8011
H5	1.0895	2.4337	1.8011	1.8011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	107.367	Cl2	C1	H4	107.367
Cl2	C1	H5	107.367	H3	C1	H4	111.491
H3	C1	H5	111.491	H4	C1	H5	111.491

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

using model chemistry: B3LYP/LANL2DZ

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	-0.668
2	Cl	-0.108
3	H	0.259
4	H	0.259
5	H	0.259

	x	y	z	Total
	0.000	0.000	-2.502	2.502
CHELPG
AIM
ESP

<r²>	33.324
(<r²>)^1/2	5.773

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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