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	hartrees
Energy at 0K	-1419.240887
Energy at 298.15K	-1419.242524
HF Energy	-1419.240887
Nuclear repulsion energy	263.128317

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	3173	3173	1.30	63.47	0.18	0.30
2	A₁	675	675	3.80	13.71	0.01	0.03
3	A₁	367	367	0.23	7.59	0.12	0.21
4	E	1230	1230	19.95	2.04	0.75	0.86
4	E	1230	1230	19.94	2.08	0.75	0.86
5	E	755	755	160.48	3.35	0.75	0.86
5	E	755	755	160.48	3.37	0.75	0.86
6	E	258	258	0.00	2.53	0.75	0.86
6	E	258	258	0.00	2.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.455
H2	0.000	0.000	1.537
Cl3	0.000	1.686	-0.084
Cl4	1.460	-0.843	-0.084
Cl5	-1.460	-0.843	-0.084

	C1	H2	Cl3	Cl4	Cl5
C1		1.0825	1.7695	1.7695	1.7695
H2	1.0825		2.3384	2.3384	2.3384
Cl3	1.7695	2.3384		2.9196	2.9196
Cl4	1.7695	2.3384	2.9196		2.9196
Cl5	1.7695	2.3384	2.9196	2.9196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.711	H2	C1	Cl4	107.711
H2	C1	Cl5	107.711	Cl3	C1	Cl4	111.172
Cl3	C1	Cl5	111.172	Cl4	C1	Cl5	111.172

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: B3PW91/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	0.871
2	H	0.589
3	Cl	-0.487
4	Cl	-0.487
5	Cl	-0.487

	x	y	z	Total
	0.000	0.000	1.075	1.075
CHELPG
AIM
ESP

<r²>	175.915
(<r²>)^1/2	13.263

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: B3PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)