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	hartrees
Energy at 0K	-500.139628
Energy at 298.15K	-500.142595
HF Energy	-500.139628
Nuclear repulsion energy	51.376371

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	3087	22.99	149.70	0.00	0.00
2	A₁	1390	1390	9.08	0.03	0.02	0.04
3	A₁	753	753	25.43	15.57	0.15	0.25
4	E	3190	3190	3.55	50.44	0.75	0.86
4	E	3190	3190	3.56	50.65	0.75	0.86
5	E	1489	1489	7.04	3.79	0.75	0.86
5	E	1489	1489	7.06	3.77	0.75	0.86
6	E	1036	1036	2.32	0.49	0.75	0.86
6	E	1036	1036	2.32	0.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.126
Cl2	0.000	0.000	0.657
H3	0.000	1.029	-1.470
H4	0.891	-0.514	-1.470
H5	-0.891	-0.514	-1.470

	C1	Cl2	H3	H4	H5
C1		1.7827	1.0846	1.0846	1.0846
Cl2	1.7827		2.3621	2.3621	2.3621
H3	1.0846	2.3621		1.7817	1.7817
H4	1.0846	2.3621	1.7817		1.7817
H5	1.0846	2.3621	1.7817	1.7817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.472	Cl2	C1	H4	108.472
Cl2	C1	H5	108.472	H3	C1	H4	110.452
H3	C1	H5	110.452	H4	C1	H5	110.452

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

using model chemistry: wB97X-D/aug-cc-pVQZ

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	-0.328
2	Cl	-0.113
3	H	0.147
4	H	0.147
5	H	0.147

	x	y	z	Total
	0.000	0.000	-1.973	1.973
CHELPG
AIM
ESP

	x	y	z
x	3.915	0.000	0.000
y	0.000	3.915	-0.001
z	0.000	-0.001	5.336

<r²>	36.614
(<r²>)^1/2	6.051

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

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

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