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	hartrees
Energy at 0K	-1419.297741
Energy at 298.15K	-1419.297701
HF Energy	-1419.297741
Nuclear repulsion energy	262.745527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2364	2250	0.02
2	A₁	665	633	5.28
3	A₁	375	357	0.38
4	E	938	893	72.44
4	E	938	893	72.45
5	E	750	714	134.25
5	E	750	714	134.30
6	E	266	253	0.08
6	E	266	253	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.449
H2	0.000	0.000	1.535
Cl3	0.000	1.689	-0.083
Cl4	1.463	-0.844	-0.083
Cl5	-1.463	-0.844	-0.083

	C1	H2	Cl3	Cl4	Cl5
C1		1.0857	1.7708	1.7708	1.7708
H2	1.0857		2.3387	2.3387	2.3387
Cl3	1.7708	2.3387		2.9253	2.9253
Cl4	1.7708	2.3387	2.9253		2.9253
Cl5	1.7708	2.3387	2.9253	2.9253

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
D2	C1	Cl3	107.486	D2	C1	Cl4	107.486
D2	C1	Cl5	107.486	Cl3	C1	Cl4	111.381
Cl3	C1	Cl5	111.381	Cl4	C1	Cl5	111.381

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

using model chemistry: mPW1PW91/6-31+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	-0.518
2	H	0.299
3	Cl	0.073
4	Cl	0.073
5	Cl	0.073

	x	y	z	Total
	0.000	0.000	1.244	1.244
CHELPG
AIM
ESP

	x	y	z
x	7.802	0.000	0.000
y	0.000	7.802	-0.001
z	0.000	-0.001	5.085

<r²>	176.729
(<r²>)^1/2	13.294

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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