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	hartrees
Energy at 0K	-500.086306
Energy at 298.15K	-500.089203
HF Energy	-500.086306
Nuclear repulsion energy	50.199571

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	2995	2989	23.31	159.40	0.00	0.00
2	A₁	1296	1294	12.41	0.07	0.32	0.49
3	A₁	666	665	26.38	16.68	0.17	0.29
4	E	3101	3095	5.06	57.50	0.75	0.86
4	E	3101	3095	5.06	57.50	0.75	0.86
5	E	1403	1400	5.05	4.15	0.75	0.86
5	E	1403	1400	5.05	4.15	0.75	0.86
6	E	975	973	2.34	0.70	0.75	0.86
6	E	975	973	2.34	0.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.159
Cl2	0.000	0.000	0.673
H3	0.000	1.047	-1.496
H4	0.907	-0.524	-1.496
H5	-0.907	-0.524	-1.496

	C1	Cl2	H3	H4	H5
C1		1.8320	1.1003	1.1003	1.1003
Cl2	1.8320		2.4086	2.4086	2.4086
H3	1.1003	2.4086		1.8142	1.8142
H4	1.1003	2.4086	1.8142		1.8142
H5	1.1003	2.4086	1.8142	1.8142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	107.834	Cl2	C1	H4	107.834
Cl2	C1	H5	107.834	H3	C1	H4	111.057
H3	C1	H5	111.057	H4	C1	H5	111.058

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

using model chemistry: BLYP/aug-cc-pVDZ

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	0.732
2	Cl	-0.098
3	H	-0.211
4	H	-0.211
5	H	-0.211

	x	y	z	Total
	0.000	0.000	-2.009	2.009
CHELPG
AIM
ESP

<r²>	38.074
(<r²>)^1/2	6.170

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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