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	hartrees
Energy at 0K	-1419.365579
Energy at 298.15K	-1419.367184
HF Energy	-1419.365579
Nuclear repulsion energy	261.126429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3177	3073	1.02	67.54	0.19	0.32
2	A₁	663	641	4.20	15.05	0.02	0.03
3	A₁	359	347	0.27	8.07	0.13	0.23
4	E	1201	1161	21.55	2.03	0.75	0.86
4	E	1201	1161	21.54	2.02	0.75	0.86
5	E	734	710	174.33	4.10	0.75	0.86
5	E	734	710	174.33	4.12	0.75	0.86
6	E	254	246	0.00	3.00	0.75	0.86
6	E	254	246	0.00	2.99	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.464
H2	0.000	0.000	1.554
Cl3	0.000	1.698	-0.085
Cl4	1.470	-0.849	-0.085
Cl5	-1.470	-0.849	-0.085

	C1	H2	Cl3	Cl4	Cl5
C1		1.0899	1.7842	1.7842	1.7842
H2	1.0899		2.3595	2.3595	2.3595
Cl3	1.7842	2.3595		2.9406	2.9406
Cl4	1.7842	2.3595	2.9406		2.9406
Cl5	1.7842	2.3595	2.9406	2.9406

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.909	H2	C1	Cl4	107.909
H2	C1	Cl5	107.909	Cl3	C1	Cl4	110.987
Cl3	C1	Cl5	110.987	Cl4	C1	Cl5	110.987

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: TPSSh/aug-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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.613
2	H	0.224
3	Cl	0.129
4	Cl	0.129
5	Cl	0.129

	x	y	z	Total
	0.000	0.000	1.108	1.108
CHELPG
AIM
ESP

<r²>	178.244
(<r²>)^1/2	13.351

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)