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	hartrees
Energy at 0K	-50.964738
Energy at 298.15K	-50.966366
HF Energy	-50.964738
Nuclear repulsion energy	56.458007

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	2.97	72.41	0.27	0.43
2	A₁	648	648	11.15	15.39	0.00	0.00
3	A₁	356	356	1.04	14.92	0.28	0.43
4	E	1248	1248	30.76	9.69	0.75	0.86
4	E	1248	1248	30.75	9.69	0.75	0.86
5	E	755	755	175.38	6.63	0.75	0.86
5	E	755	755	175.45	6.63	0.75	0.86
6	E	256	256	0.42	8.86	0.75	0.86
6	E	256	256	0.42	8.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.473
H2	0.000	0.000	1.559
Cl3	0.000	1.749	-0.086
Cl4	1.515	-0.875	-0.086
Cl5	-1.515	-0.875	-0.086

	C1	H2	Cl3	Cl4	Cl5
C1		1.0852	1.8366	1.8366	1.8366
H2	1.0852		2.4012	2.4012	2.4012
Cl3	1.8366	2.4012		3.0296	3.0296
Cl4	1.8366	2.4012	3.0296		3.0296
Cl5	1.8366	2.4012	3.0296	3.0296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	107.746	H2	C1	Cl4	107.746
H2	C1	Cl5	107.746	Cl3	C1	Cl4	111.140
Cl3	C1	Cl5	111.140	Cl4	C1	Cl5	111.140

All results from a given calculation for CHCl₃ (Chloroform)

using model chemistry: wB97X-D/CEP-121G

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	-0.715
2	H	0.318
3	Cl	0.132
4	Cl	0.132
5	Cl	0.132

	x	y	z	Total
	0.000	0.000	1.568	1.568
CHELPG
AIM
ESP

	x	y	z
x	7.046	0.000	0.000
y	0.000	7.043	0.002
z	0.000	0.002	3.400

<r²>	94.319
(<r²>)^1/2	9.712

All results from a given calculation for CHCl3 (Chloroform)

using model chemistry: wB97X-D/CEP-121G

States and conformations

All results from a given calculation for CHCl₃ (Chloroform)