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	hartrees
Energy at 0K	-1419.350632
Energy at 298.15K	-1419.352309
HF Energy	-1419.350632
Nuclear repulsion energy	263.194269

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	3196	3196	1.52	60.60	0.18	0.30
2	A₁	682	682	4.13	13.98	0.02	0.03
3	A₁	371	371	0.30	7.16	0.11	0.20
4	E	1247	1247	20.87	2.08	0.75	0.86
4	E	1247	1247	20.94	2.07	0.75	0.86
5	E	780	780	148.39	3.89	0.75	0.86
5	E	780	780	148.48	3.87	0.75	0.86
6	E	262	262	0.03	2.29	0.75	0.86
6	E	262	262	0.03	2.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.457
H2	0.000	0.000	1.538
Cl3	0.000	1.685	-0.084
Cl4	1.459	-0.842	-0.084
Cl5	-1.459	-0.842	-0.084

	C1	H2	Cl3	Cl4	Cl5
C1		1.0807	1.7696	1.7696	1.7696
H2	1.0807		2.3385	2.3385	2.3385
Cl3	1.7696	2.3385		2.9183	2.9183
Cl4	1.7696	2.3385	2.9183		2.9183
Cl5	1.7696	2.3385	2.9183	2.9183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.799	H2	C1	Cl4	107.799
H2	C1	Cl5	107.799	Cl3	C1	Cl4	111.090
Cl3	C1	Cl5	111.090	Cl4	C1	Cl5	111.090

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: wB97X-D/daug-cc-pVTZ

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	0.789
2	H	0.523
3	Cl	-0.437
4	Cl	-0.437
5	Cl	-0.437

	x	y	z	Total
	0.000	0.000	1.107	1.107
CHELPG
AIM
ESP

<r²>	175.810
(<r²>)^1/2	13.259

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)