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	hartrees
Energy at 0K	-500.146513
Energy at 298.15K	-500.149468
HF Energy	-500.146513
Nuclear repulsion energy	51.262961

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	3093	3093	24.02	157.47	0.00	0.00
2	A₁	1343	1343	9.67	0.03	0.74	0.85
3	A₁	748	748	27.44	15.54	0.15	0.26
4	E	3209	3209	3.94	54.01	0.75	0.86
4	E	3209	3209	3.94	54.03	0.75	0.86
5	E	1447	1447	6.08	4.03	0.75	0.86
5	E	1447	1447	6.08	4.05	0.75	0.86
6	E	1014	1014	2.23	0.65	0.75	0.86
6	E	1014	1014	2.23	0.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.128
Cl2	0.000	0.000	0.657
H3	0.000	1.036	-1.470
H4	0.897	-0.518	-1.470
H5	-0.897	-0.518	-1.470

	C1	Cl2	H3	H4	H5
C1		1.7849	1.0908	1.0908	1.0908
Cl2	1.7849		2.3662	2.3662	2.3662
H3	1.0908	2.3662		1.7936	1.7936
H4	1.0908	2.3662	1.7936		1.7936
H5	1.0908	2.3662	1.7936	1.7936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.310	Cl2	C1	H4	108.309
Cl2	C1	H5	108.309	H3	C1	H4	110.608
H3	C1	H5	110.608	H4	C1	H5	110.608

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

using model chemistry: B1B95/daug-cc-pVDZ

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	0.048
2	Cl	0.173
3	H	-0.074
4	H	-0.074
5	H	-0.074

	x	y	z	Total
	0.000	0.000	-1.970	1.970
CHELPG
AIM
ESP

<r²>	36.752
(<r²>)^1/2	6.062

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

using model chemistry: B1B95/daug-cc-pVDZ

States and conformations

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