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	hartrees
Energy at 0K	-500.152413
Energy at 298.15K	-500.155337
HF Energy	-500.152413
Nuclear repulsion energy	50.886912

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	3020	2974	27.04	161.25	0.00	0.00
2	A₁	1346	1326	12.33	0.04	0.52	0.69
3	A₁	683	673	27.10	15.27	0.14	0.25
4	E	3119	3071	6.41	56.08	0.75	0.86
4	E	3119	3071	6.42	56.04	0.75	0.86
5	E	1453	1430	5.23	3.98	0.75	0.86
5	E	1453	1430	5.23	3.99	0.75	0.86
6	E	1008	993	2.10	0.59	0.75	0.86
6	E	1008	993	2.10	0.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.140
Cl2	0.000	0.000	0.664
H3	0.000	1.035	-1.480
H4	0.896	-0.518	-1.480
H5	-0.896	-0.518	-1.480

	C1	Cl2	H3	H4	H5
C1		1.8040	1.0893	1.0893	1.0893
Cl2	1.8040		2.3804	2.3804	2.3804
H3	1.0893	2.3804		1.7928	1.7928
H4	1.0893	2.3804	1.7928		1.7928
H5	1.0893	2.3804	1.7928	1.7928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.162	Cl2	C1	H4	108.162
Cl2	C1	H5	108.162	H3	C1	H4	110.748
H3	C1	H5	110.748	H4	C1	H5	110.748

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.319
2	Cl	-0.212
3	H	0.177
4	H	0.177
5	H	0.177

	x	y	z	Total
	0.000	0.000	-1.953	1.953
CHELPG
AIM
ESP

	x	y	z
x	4.012	0.000	0.000
y	0.000	4.012	-0.000
z	0.000	-0.000	5.551

<r²>	37.162
(<r²>)^1/2	6.096

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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