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	hartrees
Energy at 0K	-500.137961
Energy at 298.15K	-500.140881
HF Energy	-500.137961
Nuclear repulsion energy	50.656102

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	3024	2980	26.10	142.78	0.01	0.01
2	A₁	1358	1339	17.30	4.01	0.41	0.58
3	A₁	677	667	29.71	14.97	0.35	0.52
4	E	3126	3081	10.21	62.43	0.75	0.86
4	E	3126	3081	10.21	62.43	0.75	0.86
5	E	1454	1433	5.78	13.36	0.75	0.86
5	E	1454	1433	5.78	13.36	0.75	0.86
6	E	1007	993	3.58	7.49	0.75	0.86
6	E	1007	993	3.58	7.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.147
Cl2	0.000	0.000	0.667
H3	0.000	1.036	-1.488
H4	0.897	-0.518	-1.488
H5	-0.897	-0.518	-1.488

	C1	Cl2	H3	H4	H5
C1		1.8144	1.0903	1.0903	1.0903
Cl2	1.8144		2.3911	2.3911	2.3911
H3	1.0903	2.3911		1.7939	1.7939
H4	1.0903	2.3911	1.7939		1.7939
H5	1.0903	2.3911	1.7939	1.7939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.212	Cl2	C1	H4	108.212
Cl2	C1	H5	108.212	H3	C1	H4	110.701
H3	C1	H5	110.701	H4	C1	H5	110.701

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

using model chemistry: B97D3/TZVP

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	-0.282
2	Cl	-0.158
3	H	0.147
4	H	0.147
5	H	0.147

	x	y	z	Total
	0.000	0.000	-2.071	2.071
CHELPG
AIM
ESP

	x	y	z
x	2.770	0.000	0.000
y	0.000	2.770	-0.000
z	0.000	-0.000	4.514

<r²>	37.325
(<r²>)^1/2	6.109

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

using model chemistry: B97D3/TZVP

States and conformations

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