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	hartrees
Energy at 0K	-499.896323
Energy at 298.15K	-499.899287
HF Energy	-499.896323
Nuclear repulsion energy	51.432069

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	3093	2960	19.52	105.20	0.00	0.01
2	A₁	1377	1318	12.16	2.29	0.47	0.64
3	A₁	763	730	25.72	11.84	0.24	0.39
4	E	3204	3067	3.22	54.68	0.75	0.86
4	E	3204	3067	3.22	54.68	0.75	0.86
5	E	1477	1413	5.73	11.77	0.75	0.86
5	E	1477	1413	5.73	11.77	0.75	0.86
6	E	1029	985	3.52	4.10	0.75	0.86
6	E	1029	985	3.52	4.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.122
Cl2	0.000	0.000	0.655
H3	0.000	1.033	-1.469
H4	0.894	-0.516	-1.469
H5	-0.894	-0.516	-1.469

	C1	Cl2	H3	H4	H5
C1		1.7771	1.0894	1.0894	1.0894
Cl2	1.7771		2.3618	2.3618	2.3618
H3	1.0894	2.3618		1.7886	1.7886
H4	1.0894	2.3618	1.7886		1.7886
H5	1.0894	2.3618	1.7886	1.7886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.573	Cl2	C1	H4	108.573
Cl2	C1	H5	108.573	H3	C1	H4	110.354
H3	C1	H5	110.354	H4	C1	H5	110.354

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

using model chemistry: PBE1PBE/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	-0.419
2	Cl	-0.148
3	H	0.189
4	H	0.189
5	H	0.189

	x	y	z	Total
	0.000	0.000	-1.965	1.965
CHELPG
AIM
ESP

<r²>	36.395
(<r²>)^1/2	6.033

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

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

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