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	hartrees
Energy at 0K	-1419.366651
Energy at 298.15K	-1419.368259
HF Energy	-1419.366651
Nuclear repulsion energy	261.091603

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	3176	3176	0.84	66.34	0.19	0.32
2	A₁	663	663	4.39	15.53	0.01	0.03
3	A₁	359	359	0.29	8.41	0.12	0.22
4	E	1205	1205	22.32	2.13	0.75	0.86
4	E	1205	1205	22.31	2.12	0.75	0.86
5	E	733	733	174.70	3.92	0.75	0.86
5	E	733	733	174.71	3.94	0.75	0.86
6	E	253	253	0.00	2.86	0.75	0.86
6	E	253	253	0.00	2.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.463
H2	0.000	0.000	1.553
Cl3	0.000	1.698	-0.085
Cl4	1.471	-0.849	-0.085
Cl5	-1.471	-0.849	-0.085

	C1	H2	Cl3	Cl4	Cl5
C1		1.0897	1.7844	1.7844	1.7844
H2	1.0897		2.3594	2.3594	2.3594
Cl3	1.7844	2.3594		2.9411	2.9411
Cl4	1.7844	2.3594	2.9411		2.9411
Cl5	1.7844	2.3594	2.9411	2.9411

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.897	H2	C1	Cl4	107.897
H2	C1	Cl5	107.897	Cl3	C1	Cl4	110.999
Cl3	C1	Cl5	110.999	Cl4	C1	Cl5	110.999

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: TPSSh/daug-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	-0.994
2	H	-0.083
3	Cl	0.359
4	Cl	0.359
5	Cl	0.359

	x	y	z	Total
	0.000	0.000	1.103	1.103
CHELPG
AIM
ESP

<r²>	178.297
(<r²>)^1/2	13.353

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: TPSSh/daug-cc-pVDZ

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)