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	hartrees
Energy at 0K	-500.080715
Energy at 298.15K	-500.083685
HF Energy	-500.080715
Nuclear repulsion energy	51.188653

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	3102	3102	22.30	114.98	0.01	0.02
2	A₁	1414	1414	13.35	4.36	0.50	0.67
3	A₁	760	760	27.20	14.44	0.32	0.48
4	E	3214	3214	5.93	60.93	0.75	0.86
4	E	3214	3214	5.93	60.91	0.75	0.86
5	E	1501	1501	7.24	16.86	0.75	0.86
5	E	1500	1500	7.22	16.86	0.75	0.86
6	E	1049	1049	4.33	7.28	0.75	0.86
6	E	1049	1049	4.32	7.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.129
Cl2	0.000	0.000	0.659
H3	0.000	1.032	-1.478
H4	0.894	-0.516	-1.478
H5	-0.894	-0.516	-1.478

	C1	Cl2	H3	H4	H5
C1		1.7885	1.0889	1.0889	1.0889
Cl2	1.7885		2.3729	2.3729	2.3729
H3	1.0889	2.3729		1.7870	1.7870
H4	1.0889	2.3729	1.7870		1.7870
H5	1.0889	2.3729	1.7870	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.655	Cl2	C1	H4	108.655
Cl2	C1	H5	108.655	H3	C1	H4	110.275
H3	C1	H5	110.275	H4	C1	H5	110.275

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

using model chemistry: wB97X-D/6-31G**

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	-0.458
2	Cl	-0.087
3	H	0.182
4	H	0.182
5	H	0.182

	x	y	z	Total
	0.000	0.000	-2.106	2.106
CHELPG
AIM
ESP

	x	y	z
x	2.445	0.000	0.000
y	0.000	2.445	-0.000
z	0.000	-0.000	4.121

<r²>	36.698
(<r²>)^1/2	6.058

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

using model chemistry: wB97X-D/6-31G**

States and conformations

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