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	hartrees
Energy at 0K	-499.926210
Energy at 298.15K	-499.929158
HF Energy	-499.826125
Nuclear repulsion energy	50.837806

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	3094	3094	24.28	150.82	0.00	0.00
2	A₁	1357	1357	12.84	0.00	0.01	0.02
3	A₁	724	724	28.12	17.91	0.17	0.30
4	E	3207	3207	4.13	52.24	0.75	0.86
4	E	3207	3207	4.13	52.24	0.75	0.86
5	E	1461	1461	5.49	4.03	0.75	0.86
5	E	1461	1461	5.49	4.03	0.75	0.86
6	E	1021	1021	2.16	0.63	0.75	0.86
6	E	1021	1021	2.16	0.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.141
Cl2	0.000	0.000	0.664
H3	0.000	1.039	-1.480
H4	0.900	-0.520	-1.480
H5	-0.900	-0.520	-1.480

	C1	Cl2	H3	H4	H5
C1		1.8044	1.0932	1.0932	1.0932
Cl2	1.8044		2.3821	2.3821	2.3821
H3	1.0932	2.3821		1.8001	1.8001
H4	1.0932	2.3821	1.8001		1.8001
H5	1.0932	2.3821	1.8001	1.8001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.065	Cl2	C1	H4	108.065
Cl2	C1	H5	108.065	H3	C1	H4	110.840
H3	C1	H5	110.840	H4	C1	H5	110.840

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

using model chemistry: B2PLYP/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	0.419
2	Cl	-0.129
3	H	-0.097
4	H	-0.097
5	H	-0.097

	x	y	z	Total
	0.000	0.000	-2.022	2.022
CHELPG
AIM
ESP

<r²>	37.354
(<r²>)^1/2	6.112

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

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