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	hartrees
Energy at 0K	-1415.676828
Energy at 298.15K	-1415.676698
HF Energy	-1415.676828
Nuclear repulsion energy	263.453711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2271	2246	0.00
2	A₁	653	645	4.76
3	A₁	363	359	0.26
4	E	864	854	81.27
4	E	864	854	81.27
5	E	726	718	127.19
5	E	726	718	127.17
6	E	256	253	0.01
6	E	256	253	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.454
H2	0.000	0.000	1.559
Cl3	0.000	1.682	-0.084
Cl4	1.457	-0.841	-0.084
Cl5	-1.457	-0.841	-0.084

	C1	H2	Cl3	Cl4	Cl5
C1		1.1049	1.7665	1.7665	1.7665
H2	1.1049		2.3517	2.3517	2.3517
Cl3	1.7665	2.3517		2.9142	2.9142
Cl4	1.7665	2.3517	2.9142		2.9142
Cl5	1.7665	2.3517	2.9142	2.9142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
D2	C1	Cl3	107.737	D2	C1	Cl4	107.737
D2	C1	Cl5	107.737	Cl3	C1	Cl4	111.148
Cl3	C1	Cl5	111.148	Cl4	C1	Cl5	111.148

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

using model chemistry: LSDA/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	-0.263
2	H	0.193
3	Cl	0.023
4	Cl	0.023
5	Cl	0.023

	x	y	z	Total
	0.000	0.000	1.097	1.097
CHELPG
AIM
ESP

<r²>	175.184
(<r²>)^1/2	13.236

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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