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	hartrees
Energy at 0K	-499.922457
Energy at 298.15K	-499.925427
HF Energy	-499.922457
Nuclear repulsion energy	51.335688

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	3096	2967	28.98	119.03	0.00	0.01
2	A₁	1412	1353	13.51	3.51	0.57	0.72
3	A₁	752	721	28.93	13.23	0.32	0.49
4	E	3200	3068	8.09	60.81	0.75	0.86
4	E	3200	3068	8.10	60.81	0.75	0.86
5	E	1496	1434	7.25	12.70	0.75	0.86
5	E	1496	1434	7.25	12.70	0.75	0.86
6	E	1052	1009	7.93	5.29	0.75	0.86
6	E	1052	1009	7.93	5.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.125
Cl2	0.000	0.000	0.657
H3	0.000	1.030	-1.473
H4	0.892	-0.515	-1.473
H5	-0.892	-0.515	-1.473

	C1	Cl2	H3	H4	H5
C1		1.7823	1.0876	1.0876	1.0876
Cl2	1.7823		2.3667	2.3667	2.3667
H3	1.0876	2.3667		1.7846	1.7846
H4	1.0876	2.3667	1.7846		1.7846
H5	1.0876	2.3667	1.7846	1.7846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.679	Cl2	C1	H4	108.679
Cl2	C1	H5	108.679	H3	C1	H4	110.252
H3	C1	H5	110.252	H4	C1	H5	110.252

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

using model chemistry: PBE1PBE/6-311G*

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	-0.715
2	Cl	-0.100
3	H	0.272
4	H	0.272
5	H	0.272

	x	y	z	Total
	0.000	0.000	-2.102	2.102
CHELPG
AIM
ESP

<r²>	36.841
(<r²>)^1/2	6.070

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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