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	hartrees
Energy at 0K	-497.815391
Energy at 298.15K	-497.818347
HF Energy	-497.815391
Nuclear repulsion energy	50.996184

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	3117	2977	15.53	100.03	0.01	0.01
2	A₁	1441	1376	5.05	5.13	0.54	0.71
3	A₁	707	675	26.28	14.40	0.32	0.48
4	E	3218	3073	3.76	55.36	0.75	0.86
4	E	3218	3073	3.76	55.36	0.75	0.86
5	E	1549	1479	11.69	20.52	0.75	0.86
5	E	1549	1479	11.69	20.52	0.75	0.86
6	E	1062	1014	7.59	8.04	0.75	0.86
6	E	1062	1014	7.59	8.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.137
Cl2	0.000	0.000	0.662
H3	0.000	1.031	-1.480
H4	0.893	-0.516	-1.480
H5	-0.893	-0.516	-1.480

	C1	Cl2	H3	H4	H5
C1		1.7993	1.0871	1.0871	1.0871
Cl2	1.7993		2.3782	2.3782	2.3782
H3	1.0871	2.3782		1.7864	1.7864
H4	1.0871	2.3782	1.7864		1.7864
H5	1.0871	2.3782	1.7864	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.427	Cl2	C1	H4	108.427
Cl2	C1	H5	108.427	H3	C1	H4	110.495
H3	C1	H5	110.495	H4	C1	H5	110.495

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

using model chemistry: B1B95/3-21G*

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	-0.710
2	Cl	-0.069
3	H	0.260
4	H	0.260
5	H	0.260

	x	y	z	Total
	0.000	0.000	-2.103	2.103
CHELPG
AIM
ESP

<r²>	36.950
(<r²>)^1/2	6.079

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

using model chemistry: B1B95/3-21G*

States and conformations

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