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	hartrees
Energy at 0K	-500.140151
Energy at 298.15K	-500.138020
HF Energy	-500.140151
Nuclear repulsion energy	51.293866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2216	2130	16.16
2	A₁	1026	986	18.16
3	A₁	714	686	19.43
4	E	2388	2295	2.18
4	E	2388	2295	2.18
5	E	1053	1012	3.42
5	E	1053	1012	3.42
6	E	764	734	0.93
6	E	764	734	0.93

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	1.0937	1.0937	1.0937
Cl2	1.7810		2.3685	2.3685	2.3685
H3	1.0937	2.3685		1.7956	1.7956
H4	1.0937	2.3685	1.7956		1.7956
H5	1.0937	2.3685	1.7956	1.7956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	D3	108.586	Cl2	C1	D4	108.586
Cl2	C1	D5	108.586	D3	C1	D4	110.342
D3	C1	D5	110.342	D4	C1	D5	110.342

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

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>	36.507
(<r²>)^1/2	6.042

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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