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	hartrees
Energy at 0K	-499.893789
Energy at 298.15K	-499.896755
HF Energy	-499.893789
Nuclear repulsion energy	51.295684

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	3100	2961	23.86	126.80	0.00	0.01
2	A₁	1402	1339	13.66	3.29	0.63	0.77
3	A₁	756	722	27.89	16.11	0.26	0.41
4	E	3210	3066	4.01	64.76	0.75	0.86
4	E	3210	3066	4.01	64.76	0.75	0.86
5	E	1484	1418	7.67	11.09	0.75	0.86
5	E	1484	1418	7.67	11.09	0.75	0.86
6	E	1043	996	4.44	4.62	0.75	0.86
6	E	1043	996	4.44	4.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.125
Cl2	0.000	0.000	0.658
H3	0.000	1.032	-1.476
H4	0.894	-0.516	-1.476
H5	-0.894	-0.516	-1.476

	C1	Cl2	H3	H4	H5
C1		1.7827	1.0899	1.0899	1.0899
Cl2	1.7827		2.3696	2.3696	2.3696
H3	1.0899	2.3696		1.7874	1.7874
H4	1.0899	2.3696	1.7874		1.7874
H5	1.0899	2.3696	1.7874	1.7874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.756	Cl2	C1	H4	108.756
Cl2	C1	H5	108.756	H3	C1	H4	110.177
H3	C1	H5	110.177	H4	C1	H5	110.177

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

using model chemistry: PBE1PBE/6-31+G**

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	-0.615
2	Cl	-0.021
3	H	0.212
4	H	0.212
5	H	0.212

	x	y	z	Total
	0.000	0.000	-2.123	2.123
CHELPG
AIM
ESP

<r²>	36.796
(<r²>)^1/2	6.066

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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