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	hartrees
Energy at 0K	-500.160247
Energy at 298.15K	-500.163196
HF Energy	-500.160247
Nuclear repulsion energy	51.202263

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	3067	3067	23.89	145.63	0.00	0.00
2	A₁	1380	1380	14.43	0.84	0.30	0.46
3	A₁	721	721	28.29	12.88	0.28	0.44
4	E	3165	3165	7.38	57.85	0.75	0.86
4	E	3165	3165	7.38	57.86	0.75	0.86
5	E	1494	1494	5.04	8.10	0.75	0.86
5	E	1494	1494	5.04	8.10	0.75	0.86
6	E	1026	1026	2.41	3.05	0.75	0.86
6	E	1026	1026	2.41	3.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.132
Cl2	0.000	0.000	0.659
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		1.7906	1.0864	1.0864	1.0864
Cl2	1.7906		2.3667	2.3667	2.3667
H3	1.0864	2.3667		1.7877	1.7877
H4	1.0864	2.3667	1.7877		1.7877
H5	1.0864	2.3667	1.7877	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.194	Cl2	C1	H4	108.194
Cl2	C1	H5	108.194	H3	C1	H4	110.717
H3	C1	H5	110.717	H4	C1	H5	110.717

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

using model chemistry: TPSSh/Def2TZVPP

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	-0.130
2	Cl	-0.181
3	H	0.104
4	H	0.104
5	H	0.104

	x	y	z	Total
	0.000	0.000	-1.950	1.950
CHELPG
AIM
ESP

<r²>	36.725
(<r²>)^1/2	6.060

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

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