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	hartrees
Energy at 0K	-499.588331
Energy at 298.15K	-499.586239
HF Energy	-499.154958
Nuclear repulsion energy	51.428929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2218	2114	15.93
2	A₁	1064	1015	15.56
3	A₁	723	689	18.06
4	E	2378	2268	2.24
4	E	2378	2268	2.24
5	E	1093	1042	2.76
5	E	1093	1042	2.76
6	E	787	750	0.23
6	E	787	750	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.125
Cl2	0.000	0.000	0.656
H3	0.000	1.028	-1.467
H4	0.890	-0.514	-1.467
H5	-0.890	-0.514	-1.467

	C1	Cl2	H3	H4	H5
C1		1.7811	1.0835	1.0835	1.0835
Cl2	1.7811		2.3589	2.3589	2.3589
H3	1.0835	2.3589		1.7807	1.7807
H4	1.0835	2.3589	1.7807		1.7807
H5	1.0835	2.3589	1.7807	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	D3	108.400	Cl2	C1	D4	108.400
Cl2	C1	D5	108.400	D3	C1	D4	110.521
D3	C1	D5	110.521	D4	C1	D5	110.521

All results from a given calculation for CD₃Cl (methyl chloride d3)

using model chemistry: CCSD/aug-cc-pVQZ

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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All results from a given calculation for CD3Cl (methyl chloride d3)

using model chemistry: CCSD/aug-cc-pVQZ

States and conformations

All results from a given calculation for CD₃Cl (methyl chloride d3)