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	hartrees
Energy at 0K	-499.890952
Energy at 298.15K	-499.893880
HF Energy	-499.890952
Nuclear repulsion energy	51.104834

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	3002	2965	22.75	150.48	0.00	0.00
2	A₁	1329	1313	9.76	1.60	0.33	0.50
3	A₁	717	708	22.43	10.58	0.28	0.43
4	E	3100	3062	5.64	59.11	0.75	0.86
4	E	3100	3062	5.64	59.11	0.75	0.86
5	E	1431	1413	5.94	8.91	0.75	0.86
5	E	1431	1413	5.94	8.90	0.75	0.86
6	E	993	981	3.41	3.30	0.75	0.86
6	E	993	981	3.41	3.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.130
Cl2	0.000	0.000	0.660
H3	0.000	1.037	-1.478
H4	0.898	-0.519	-1.478
H5	-0.898	-0.519	-1.478

	C1	Cl2	H3	H4	H5
C1		1.7898	1.0940	1.0940	1.0940
Cl2	1.7898		2.3763	2.3763	2.3763
H3	1.0940	2.3763		1.7964	1.7964
H4	1.0940	2.3763	1.7964		1.7964
H5	1.0940	2.3763	1.7964	1.7964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.557	Cl2	C1	H4	108.557
Cl2	C1	H5	108.557	H3	C1	H4	110.369
H3	C1	H5	110.369	H4	C1	H5	110.369

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.239
2	Cl	-0.159
3	H	0.133
4	H	0.133
5	H	0.133

	x	y	z	Total
	0.000	0.000	-1.848	1.848
CHELPG
AIM
ESP

<r²>	36.899
(<r²>)^1/2	6.074

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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