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	hartrees
Energy at 0K	-500.164478
Energy at 298.15K	-500.167424
HF Energy	-500.164478
Nuclear repulsion energy	51.010536

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	3072	2969	23.18	139.67	0.00	0.00
2	A₁	1377	1331	12.51	0.80	0.26	0.41
3	A₁	710	686	26.69	14.34	0.27	0.42
4	E	3167	3061	5.72	56.40	0.75	0.86
4	E	3167	3061	5.72	56.40	0.75	0.86
5	E	1483	1434	5.92	7.55	0.75	0.86
5	E	1483	1434	5.92	7.55	0.75	0.86
6	E	1026	991	2.72	2.81	0.75	0.86
6	E	1026	991	2.72	2.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.138
Cl2	0.000	0.000	0.662
H3	0.000	1.030	-1.478
H4	0.892	-0.515	-1.478
H5	-0.892	-0.515	-1.478

	C1	Cl2	H3	H4	H5
C1		1.8006	1.0847	1.0847	1.0847
Cl2	1.8006		2.3752	2.3752	2.3752
H3	1.0847	2.3752		1.7843	1.7843
H4	1.0847	2.3752	1.7843		1.7843
H5	1.0847	2.3752	1.7843	1.7843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.245	Cl2	C1	H4	108.245
Cl2	C1	H5	108.245	H3	C1	H4	110.669
H3	C1	H5	110.669	H4	C1	H5	110.669

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

using model chemistry: B3LYP/cc-pVTZ

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	-0.201
2	Cl	-0.169
3	H	0.123
4	H	0.123
5	H	0.123

	x	y	z	Total
	0.000	0.000	-1.972	1.972
CHELPG
AIM
ESP	0.005	-0.006	-2.030	2.030

<r²>	37.044
(<r²>)^1/2	6.086

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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