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	hartrees
Energy at 0K	-1419.297847
Energy at 298.15K	-1419.299545
HF Energy	-1419.297847
Nuclear repulsion energy	262.144371

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	3192	3192	1.57	59.83	0.18	0.30
2	A₁	681	681	4.46	14.89	0.01	0.03
3	A₁	371	371	0.33	7.46	0.12	0.21
4	E	1227	1227	21.99	2.02	0.75	0.86
4	E	1227	1227	22.08	2.02	0.75	0.86
5	E	782	782	155.10	3.89	0.75	0.86
5	E	782	782	154.97	3.88	0.75	0.86
6	E	264	264	0.03	2.44	0.75	0.86
6	E	264	264	0.03	2.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.461
H2	0.000	0.000	1.552
Cl3	0.000	1.691	-0.085
Cl4	1.464	-0.846	-0.085
Cl5	-1.464	-0.846	-0.085

	C1	H2	Cl3	Cl4	Cl5
C1		1.0905	1.7770	1.7770	1.7770
H2	1.0905		2.3533	2.3533	2.3533
Cl3	1.7770	2.3533		2.9289	2.9289
Cl4	1.7770	2.3533	2.9289		2.9289
Cl5	1.7770	2.3533	2.9289	2.9289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.901	H2	C1	Cl4	107.901
H2	C1	Cl5	107.901	Cl3	C1	Cl4	110.995
Cl3	C1	Cl5	110.995	Cl4	C1	Cl5	110.995

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: wB97X-D/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	-0.858
2	H	-0.130
3	Cl	0.329
4	Cl	0.329
5	Cl	0.329

	x	y	z	Total
	0.000	0.000	1.126	1.126
CHELPG
AIM
ESP

<r²>	177.063
(<r²>)^1/2	13.306

All results from a given calculation for CHCl3 (Chloroform)

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

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)