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	hartrees
Energy at 0K	-500.136719
Energy at 298.15K
HF Energy	-500.136719
Nuclear repulsion energy	51.383432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3092	3092	23.24
2	A₁	1382	1382	9.39
3	A₁	747	747	25.17
4	E	3195	3195	3.98
4	E	3195	3195	3.97
5	E	1492	1492	6.93
5	E	1492	1492	6.93
6	E	1030	1030	2.24
6	E	1030	1030	2.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.126
Cl2	0.000	0.000	0.657
H3	0.000	1.029	-1.470
H4	0.891	-0.514	-1.470
H5	-0.891	-0.514	-1.470

	C1	Cl2	H3	H4	H5
C1		1.7821	1.0849	1.0849	1.0849
Cl2	1.7821		2.3620	2.3620	2.3620
H3	1.0849	2.3620		1.7821	1.7821
H4	1.0849	2.3620	1.7821		1.7821
H5	1.0849	2.3620	1.7821	1.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.487	Cl2	C1	H4	108.487
Cl2	C1	H5	108.487	H3	C1	H4	110.437
H3	C1	H5	110.437	H4	C1	H5	110.437

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

using model chemistry: wB97X-D/aug-cc-pCVTZ

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	-0.899
2	Cl	-0.196
3	H	0.365
4	H	0.365
5	H	0.365

	x	y	z	Total
	0.000	0.000	-1.964	1.964
CHELPG
AIM
ESP

	x	y	z
x	3.903	0.000	0.000
y	0.000	3.902	-0.001
z	0.000	-0.001	5.334

<r²>	36.611
(<r²>)^1/2	6.051

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

using model chemistry: wB97X-D/aug-cc-pCVTZ

States and conformations

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