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	hartrees
Energy at 0K	-500.091838
Energy at 298.15K	-500.094777
HF Energy	-500.091838
Nuclear repulsion energy	49.973267

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	3139	2993	14.51	116.28	0.01	0.02
2	A₁	1419	1353	9.45	2.52	0.60	0.75
3	A₁	686	654	27.93	21.00	0.34	0.51
4	E	3266	3115	4.80	57.47	0.75	0.86
4	E	3266	3115	4.80	57.47	0.75	0.86
5	E	1523	1452	12.10	19.25	0.75	0.86
5	E	1523	1452	12.10	19.25	0.75	0.86
6	E	1042	994	6.25	11.80	0.75	0.86
6	E	1042	994	6.25	11.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.174
Cl2	0.000	0.000	0.679
H3	0.000	1.034	-1.501
H4	0.896	-0.517	-1.501
H5	-0.896	-0.517	-1.501

	C1	Cl2	H3	H4	H5
C1		1.8532	1.0849	1.0849	1.0849
Cl2	1.8532		2.4135	2.4135	2.4135
H3	1.0849	2.4135		1.7915	1.7915
H4	1.0849	2.4135	1.7915		1.7915
H5	1.0849	2.4135	1.7915	1.7915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	107.567	Cl2	C1	H4	107.567
Cl2	C1	H5	107.567	H3	C1	H4	111.307
H3	C1	H5	111.307	H4	C1	H5	111.307

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

using model chemistry: B1B95/6-31G

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	-0.609
2	Cl	-0.051
3	H	0.220
4	H	0.220
5	H	0.220

	x	y	z	Total
	0.000	0.000	-2.453	2.453
CHELPG
AIM
ESP

<r²>	38.074
(<r²>)^1/2	6.170

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

using model chemistry: B1B95/6-31G

States and conformations

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