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	hartrees
Energy at 0K	-500.172647
Energy at 298.15K	-500.175593
HF Energy	-500.172647
Nuclear repulsion energy	51.083103

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	2975	23.38	154.17	0.00	0.00
2	A₁	1379	1336	11.32	0.01	0.01	0.03
3	A₁	712	690	26.60	16.37	0.16	0.27
4	E	3165	3067	4.00	53.54	0.75	0.86
4	E	3165	3067	4.00	53.50	0.75	0.86
5	E	1484	1438	6.07	3.96	0.75	0.86
5	E	1484	1438	6.07	3.98	0.75	0.86
6	E	1027	995	2.10	0.55	0.75	0.86
6	E	1027	995	2.10	0.54	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	1.0840	1.0840	1.0840
Cl2	1.7974		2.3723	2.3723	2.3723
H3	1.0840	2.3723		1.7830	1.7830
H4	1.0840	2.3723	1.7830		1.7830
H5	1.0840	2.3723	1.7830	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.270	Cl2	C1	H4	108.270
Cl2	C1	H5	108.270	H3	C1	H4	110.645
H3	C1	H5	110.645	H4	C1	H5	110.645

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

using model chemistry: B3LYP/aug-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	-0.753
2	Cl	-0.147
3	H	0.300
4	H	0.300
5	H	0.300

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

<r²>	37.065
(<r²>)^1/2	6.088

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

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

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