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	hartrees
Energy at 0K	-1419.268531
Energy at 298.15K	-1419.268520
HF Energy	-1419.268531
Nuclear repulsion energy	263.056872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2365	2365	0.21
2	A₁	662	662	4.15
3	A₁	375	375	0.13
4	E	959	959	80.80
4	E	958	958	80.31
5	E	766	766	125.81
5	E	766	766	123.71
6	E	269	269	0.03
6	E	269	269	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.455
H2	0.000	0.000	1.538
Cl3	0.000	1.686	-0.084
Cl4	1.460	-0.843	-0.084
Cl5	-1.460	-0.843	-0.084

	C1	H2	Cl3	Cl4	Cl5
C1		1.0824	1.7701	1.7701	1.7701
H2	1.0824		2.3392	2.3392	2.3392
Cl3	1.7701	2.3392		2.9203	2.9203
Cl4	1.7701	2.3392	2.9203		2.9203
Cl5	1.7701	2.3392	2.9203	2.9203

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
D2	C1	Cl3	107.728	D2	C1	Cl4	107.728
D2	C1	Cl5	107.728	Cl3	C1	Cl4	111.157
Cl3	C1	Cl5	111.157	Cl4	C1	Cl5	111.157

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

using model chemistry: M06-2X/6-311G*

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	-0.491
2	H	0.353
3	Cl	0.046
4	Cl	0.046
5	Cl	0.046

	x	y	z	Total
	0.000	0.000	1.261	1.261
CHELPG
AIM
ESP

	x	y	z
x	7.108	0.000	0.000
y	0.000	7.111	0.001
z	0.000	0.001	3.789

<r²>	176.737
(<r²>)^1/2	13.294

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

using model chemistry: M06-2X/6-311G*

States and conformations

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