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	hartrees
Energy at 0K	-500.140160
Energy at 298.15K	-500.143115
HF Energy	-500.140160
Nuclear repulsion energy	51.294085

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	3097	2977	22.16	134.52	0.01	0.01
2	A₁	1356	1303	13.85	2.36	0.38	0.55
3	A₁	754	725	27.43	12.52	0.30	0.47
4	E	3215	3090	4.03	63.80	0.75	0.86
4	E	3215	3090	4.03	63.80	0.75	0.86
5	E	1455	1398	6.44	12.57	0.75	0.86
5	E	1455	1398	6.44	12.57	0.75	0.86
6	E	1016	976	3.79	4.92	0.75	0.86
6	E	1016	976	3.79	4.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.124
Cl2	0.000	0.000	0.657
H3	0.000	1.037	-1.473
H4	0.898	-0.518	-1.473
H5	-0.898	-0.518	-1.473

	C1	Cl2	H3	H4	H5
C1		1.7810	1.0938	1.0938	1.0938
Cl2	1.7810		2.3686	2.3686	2.3686
H3	1.0938	2.3686		1.7956	1.7956
H4	1.0938	2.3686	1.7956		1.7956
H5	1.0938	2.3686	1.7956	1.7956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.594	Cl2	C1	H4	108.594
Cl2	C1	H5	108.594	H3	C1	H4	110.334
H3	C1	H5	110.334	H4	C1	H5	110.334

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

using model chemistry: B1B95/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	-0.105
2	Cl	-0.155
3	H	0.087
4	H	0.087
5	H	0.087

	x	y	z	Total
	0.000	0.000	-1.924	1.924
CHELPG
AIM
ESP

<r²>	36.508
(<r²>)^1/2	6.042

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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