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	hartrees
Energy at 0K	-1418.830190
Energy at 298.15K	-1418.830165
HF Energy	-1418.830190
Nuclear repulsion energy	263.162139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2360	2262	0.62
2	A₁	666	638	3.96
3	A₁	376	361	0.10
4	E	947	908	75.48
4	E	947	908	75.47
5	E	750	719	146.56
5	E	750	719	146.60
6	E	270	258	0.00
6	E	270	258	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.448
H2	0.000	0.000	1.532
Cl3	0.000	1.686	-0.083
Cl4	1.460	-0.843	-0.083
Cl5	-1.460	-0.843	-0.083

	C1	H2	Cl3	Cl4	Cl5
C1		1.0840	1.7679	1.7679	1.7679
H2	1.0840		2.3350	2.3350	2.3350
Cl3	1.7679	2.3350		2.9207	2.9207
Cl4	1.7679	2.3350	2.9207		2.9207
Cl5	1.7679	2.3350	2.9207	2.9207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
D2	C1	Cl3	107.480	D2	C1	Cl4	107.480
D2	C1	Cl5	107.480	Cl3	C1	Cl4	111.387
Cl3	C1	Cl5	111.387	Cl4	C1	Cl5	111.387

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

using model chemistry: PBE1PBE/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	-0.487
2	H	0.358
3	Cl	0.043
4	Cl	0.043
5	Cl	0.043

	x	y	z	Total
	0.000	0.000	1.233	1.233
CHELPG
AIM
ESP

	x	y	z
x	7.045	0.000	0.000
y	0.000	7.045	-0.000
z	0.000	-0.000	3.757

<r²>	176.549
(<r²>)^1/2	13.287

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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