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	hartrees
Energy at 0K	-500.084901
Energy at 298.15K	-500.087868
HF Energy	-500.084901
Nuclear repulsion energy	51.285084

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	3090	3090	20.58	104.94	0.01	0.01
2	A₁	1390	1390	12.73	1.85	0.49	0.66
3	A₁	761	761	26.11	13.00	0.25	0.40
4	E	3202	3202	4.21	55.83	0.75	0.86
4	E	3202	3202	4.21	55.81	0.75	0.86
5	E	1487	1487	5.77	11.93	0.75	0.86
5	E	1487	1487	5.76	11.93	0.75	0.86
6	E	1035	1035	3.19	4.19	0.75	0.86
6	E	1035	1035	3.18	4.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.127
Cl2	0.000	0.000	0.658
H3	0.000	1.033	-1.472
H4	0.894	-0.516	-1.472
H5	-0.894	-0.516	-1.472

	C1	Cl2	H3	H4	H5
C1		1.7845	1.0887	1.0887	1.0887
Cl2	1.7845		2.3669	2.3669	2.3669
H3	1.0887	2.3669		1.7884	1.7884
H4	1.0887	2.3669	1.7884		1.7884
H5	1.0887	2.3669	1.7884	1.7884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.491	Cl2	C1	H4	108.491
Cl2	C1	H5	108.491	H3	C1	H4	110.433
H3	C1	H5	110.433	H4	C1	H5	110.434

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.396
2	Cl	-0.160
3	H	0.185
4	H	0.185
5	H	0.185

	x	y	z	Total
	0.000	0.000	-2.008	2.008
CHELPG
AIM
ESP

	x	y	z
x	2.917	0.000	0.000
y	0.000	2.918	-0.001
z	0.000	-0.001	4.412

<r²>	36.523
(<r²>)^1/2	6.043

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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