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	hartrees
Energy at 0K	-500.172159
Energy at 298.15K	-500.175105
HF Energy	-500.172159
Nuclear repulsion energy	51.083100

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	3070	2974	23.06	146.89	0.00	0.00
2	A₁	1378	1335	11.71	0.30	0.12	0.21
3	A₁	713	690	26.45	14.95	0.23	0.37
4	E	3165	3066	4.79	54.65	0.75	0.86
4	E	3165	3066	4.79	54.62	0.75	0.86
5	E	1483	1437	5.98	5.55	0.75	0.86
5	E	1483	1437	5.98	5.54	0.75	0.86
6	E	1027	995	2.43	1.53	0.75	0.86
6	E	1027	995	2.43	1.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.136
Cl2	0.000	0.000	0.661
H3	0.000	1.029	-1.476
H4	0.891	-0.515	-1.476
H5	-0.891	-0.515	-1.476

	C1	Cl2	H3	H4	H5
C1		1.7974	1.0841	1.0841	1.0841
Cl2	1.7974		2.3725	2.3725	2.3725
H3	1.0841	2.3725		1.7828	1.7828
H4	1.0841	2.3725	1.7828		1.7828
H5	1.0841	2.3725	1.7828	1.7828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.289	Cl2	C1	H4	108.289
Cl2	C1	H5	108.289	H3	C1	H4	110.627
H3	C1	H5	110.627	H4	C1	H5	110.627

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

using model chemistry: B3LYP/cc-pVQZ

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	-0.230
2	Cl	-0.140
3	H	0.123
4	H	0.123
5	H	0.123

	x	y	z	Total
	0.000	0.000	-1.968	1.968
CHELPG
AIM
ESP

<r²>	37.020
(<r²>)^1/2	6.084

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

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