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	hartrees
Energy at 0K	-500.173259
Energy at 298.15K	-500.176209
HF Energy	-500.173259
Nuclear repulsion energy	51.161220

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	3065	3065	24.34	156.93	0.00	0.00
2	A₁	1379	1379	12.82	0.01	0.57	0.73
3	A₁	720	720	27.94	15.37	0.15	0.26
4	E	3164	3164	5.34	54.42	0.75	0.86
4	E	3164	3164	5.34	54.30	0.75	0.86
5	E	1494	1494	5.22	4.02	0.75	0.86
5	E	1494	1494	5.22	4.03	0.75	0.86
6	E	1027	1027	1.77	0.57	0.75	0.86
6	E	1027	1027	1.77	0.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.134
Cl2	0.000	0.000	0.660
H3	0.000	1.032	-1.471
H4	0.894	-0.516	-1.471
H5	-0.894	-0.516	-1.471

	C1	Cl2	H3	H4	H5
C1		1.7934	1.0855	1.0855	1.0855
Cl2	1.7934		2.3672	2.3672	2.3672
H3	1.0855	2.3672		1.7872	1.7872
H4	1.0855	2.3672	1.7872		1.7872
H5	1.0855	2.3672	1.7872	1.7872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.091	Cl2	C1	H4	108.091
Cl2	C1	H5	108.091	H3	C1	H4	110.815
H3	C1	H5	110.815	H4	C1	H5	110.815

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

using model chemistry: TPSSh/aug-cc-pVQZ

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	-1.190
2	Cl	-0.059
3	H	0.416
4	H	0.416
5	H	0.416

	x	y	z	Total
	0.000	0.000	-1.974	1.974
CHELPG
AIM
ESP

<r²>	36.856
(<r²>)^1/2	6.071

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

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

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