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	hartrees
Energy at 0K	-1419.285476
Energy at 298.15K	-1419.287097
HF Energy	-1419.285476
Nuclear repulsion energy	260.303441

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	3189	3070	0.53	70.54	0.24	0.39
2	A₁	664	639	5.56	11.44	0.01	0.02
3	A₁	366	353	0.28	9.74	0.20	0.33
4	E	1247	1201	27.61	5.39	0.75	0.86
4	E	1247	1201	27.61	5.39	0.75	0.86
5	E	733	706	189.47	4.50	0.75	0.86
5	E	733	706	189.48	4.50	0.75	0.86
6	E	260	250	0.01	4.56	0.75	0.86
6	E	260	250	0.01	4.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.454
H2	0.000	0.000	1.539
Cl3	0.000	1.705	-0.084
Cl4	1.477	-0.853	-0.084
Cl5	-1.477	-0.853	-0.084

	C1	H2	Cl3	Cl4	Cl5
C1		1.0857	1.7879	1.7879	1.7879
H2	1.0857		2.3541	2.3541	2.3541
Cl3	1.7879	2.3541		2.9534	2.9534
Cl4	1.7879	2.3541	2.9534		2.9534
Cl5	1.7879	2.3541	2.9534	2.9534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.493	H2	C1	Cl4	107.493
H2	C1	Cl5	107.493	Cl3	C1	Cl4	111.375
Cl3	C1	Cl5	111.375	Cl4	C1	Cl5	111.375

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.409
2	H	0.272
3	Cl	0.046
4	Cl	0.046
5	Cl	0.046

	x	y	z	Total
	0.000	0.000	1.244	1.244
CHELPG
AIM
ESP

<r²>	179.813
(<r²>)^1/2	13.409

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)