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	hartrees
Energy at 0K	-500.104150
Energy at 298.15K	-500.107106
HF Energy	-500.104150
Nuclear repulsion energy	51.008956

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	3084	2953	24.34	148.15	0.00	0.00
2	A₁	1356	1298	10.15	0.00	0.01	0.02
3	A₁	746	714	27.71	15.98	0.17	0.29
4	E	3203	3066	3.99	49.69	0.75	0.86
4	E	3203	3066	4.00	49.60	0.75	0.86
5	E	1452	1390	6.60	3.75	0.75	0.86
5	E	1452	1390	6.64	3.74	0.75	0.86
6	E	1019	975	2.50	0.60	0.75	0.86
6	E	1019	975	2.50	0.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.135
Cl2	0.000	0.000	0.661
H3	0.000	1.039	-1.476
H4	0.900	-0.519	-1.476
H5	-0.900	-0.519	-1.476

	C1	Cl2	H3	H4	H5
C1		1.7958	1.0935	1.0935	1.0935
Cl2	1.7958		2.3760	2.3760	2.3760
H3	1.0935	2.3760		1.7995	1.7995
H4	1.0935	2.3760	1.7995		1.7995
H5	1.0935	2.3760	1.7995	1.7995

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.169	Cl2	C1	H4	108.169
Cl2	C1	H5	108.169	H3	C1	H4	110.742
H3	C1	H5	110.742	H4	C1	H5	110.742

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

using model chemistry: wB97X-D/aug-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	0.257
2	Cl	-0.117
3	H	-0.047
4	H	-0.047
5	H	-0.047

	x	y	z	Total
	0.000	0.000	-2.059	2.059
CHELPG
AIM
ESP

	x	y	z
x	3.767	0.000	0.000
y	0.000	3.766	-0.001
z	0.000	-0.001	5.305

<r²>	36.994
(<r²>)^1/2	6.082

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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