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	hartrees
Energy at 0K	-1415.622376
Energy at 298.15K	-1415.622256
HF Energy	-1415.622376
Nuclear repulsion energy	263.540120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2279	2245	0.20
2	A₁	655	645	3.77
3	A₁	368	363	0.23
4	E	885	872	70.22
4	E	885	872	70.23
5	E	725	714	148.92
5	E	725	714	148.92
6	E	257	254	0.04
6	E	257	254	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.450
H2	0.000	0.000	1.548
Cl3	0.000	1.683	-0.083
Cl4	1.457	-0.841	-0.083
Cl5	-1.457	-0.841	-0.083

	C1	H2	Cl3	Cl4	Cl5
C1		1.0983	1.7653	1.7653	1.7653
H2	1.0983		2.3438	2.3438	2.3438
Cl3	1.7653	2.3438		2.9148	2.9148
Cl4	1.7653	2.3438	2.9148		2.9148
Cl5	1.7653	2.3438	2.9148	2.9148

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
D2	C1	Cl3	107.577	D2	C1	Cl4	107.577
D2	C1	Cl5	107.577	Cl3	C1	Cl4	111.298
Cl3	C1	Cl5	111.298	Cl4	C1	Cl5	111.298

All results from a given calculation for CDCl₃ (trichloromethane-d)

using model chemistry: LSDA/6-31+G**

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	-0.606
2	H	0.314
3	Cl	0.097
4	Cl	0.097
5	Cl	0.097

	x	y	z	Total
	0.000	0.000	1.219	1.219
CHELPG
AIM
ESP

	x	y	z
x	8.236	0.000	0.000
y	0.000	8.236	-0.000
z	0.000	-0.000	5.423

<r²>	175.831
(<r²>)^1/2	13.260

All results from a given calculation for CDCl3 (trichloromethane-d)

using model chemistry: LSDA/6-31+G**

States and conformations

All results from a given calculation for CDCl₃ (trichloromethane-d)