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	hartrees
Energy at 0K	-500.064351
Energy at 298.15K	-500.067262
HF Energy	-500.064351
Nuclear repulsion energy	50.480551

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	3003	2986	19.79	106.17	0.00	0.01
2	A₁	1334	1326	18.52	2.88	0.43	0.60
3	A₁	680	676	26.18	12.38	0.25	0.40
4	E	3102	3085	6.28	55.18	0.75	0.86
4	E	3102	3085	6.28	55.18	0.75	0.86
5	E	1441	1433	3.89	12.39	0.75	0.86
5	E	1441	1433	3.89	12.39	0.75	0.86
6	E	991	986	2.83	5.20	0.75	0.86
6	E	991	986	2.83	5.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.151
Cl2	0.000	0.000	0.669
H3	0.000	1.041	-1.492
H4	0.902	-0.521	-1.492
H5	-0.902	-0.521	-1.492

	C1	Cl2	H3	H4	H5
C1		1.8202	1.0955	1.0955	1.0955
Cl2	1.8202		2.3987	2.3987	2.3987
H3	1.0955	2.3987		1.8034	1.8034
H4	1.0955	2.3987	1.8034		1.8034
H5	1.0955	2.3987	1.8034	1.8034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.124	Cl2	C1	H4	108.124
Cl2	C1	H5	108.124	H3	C1	H4	110.784
H3	C1	H5	110.784	H4	C1	H5	110.784

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.294
2	Cl	-0.168
3	H	0.154
4	H	0.154
5	H	0.154

	x	y	z	Total
	0.000	0.000	-1.982	1.982
CHELPG
AIM
ESP

<r²>	37.412
(<r²>)^1/2	6.116

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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