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	hartrees
Energy at 0K	-497.659645
Energy at 298.15K	-497.662580
HF Energy	-497.659645
Nuclear repulsion energy	49.501614

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	3140	3140	8.13	98.16	0.02	0.03
2	A₁	1416	1416	6.04	0.91	0.70	0.83
3	A₁	676	676	28.72	21.83	0.35	0.52
4	E	3258	3258	1.30	51.95	0.75	0.86
4	E	3258	3258	1.29	51.95	0.75	0.86
5	E	1539	1539	14.09	19.15	0.75	0.86
5	E	1539	1539	14.08	19.15	0.75	0.86
6	E	1033	1033	6.45	10.85	0.75	0.86
6	E	1033	1033	6.45	10.86	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.192
Cl2	0.000	0.000	0.687
H3	0.000	1.040	-1.507
H4	0.901	-0.520	-1.507
H5	-0.901	-0.520	-1.507

	C1	Cl2	H3	H4	H5
C1		1.8784	1.0866	1.0866	1.0866
Cl2	1.8784		2.4273	2.4273	2.4273
H3	1.0866	2.4273		1.8013	1.8013
H4	1.0866	2.4273	1.8013		1.8013
H5	1.0866	2.4273	1.8013	1.8013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	106.842	Cl2	C1	H4	106.842
Cl2	C1	H5	106.842	H3	C1	H4	111.968
H3	C1	H5	111.968	H4	C1	H5	111.968

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

using model chemistry: wB97X-D/3-21G

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	-0.768
2	Cl	-0.055
3	H	0.274
4	H	0.274
5	H	0.274

	x	y	z	Total
	0.000	0.000	-2.527	2.527
CHELPG
AIM
ESP

	x	y	z
x	1.908	0.000	0.000
y	0.000	1.908	-0.000
z	0.000	-0.000	4.234

<r²>	38.660
(<r²>)^1/2	6.218

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

using model chemistry: wB97X-D/3-21G

States and conformations

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