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	hartrees
Energy at 0K	-132.670471
Energy at 298.15K	-132.673027
HF Energy	-132.670471
Nuclear repulsion energy	58.047288

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	3008	3008	4.93	146.40	0.00	0.00
2	A₁	2302	2302	6.94	52.27	0.30	0.46
3	A₁	1388	1388	2.27	14.94	0.59	0.74
4	A₁	917	917	0.84	3.65	0.19	0.32
5	E	3089	3089	3.03	72.05	0.75	0.86
5	E	3089	3089	3.03	72.05	0.75	0.86
6	E	1456	1456	9.30	17.17	0.75	0.86
6	E	1456	1456	9.29	17.17	0.75	0.86
7	E	1038	1038	3.12	0.08	0.75	0.86
7	E	1038	1038	3.12	0.08	0.75	0.86
8	E	371	371	0.28	3.73	0.75	0.86
8	E	371	371	0.28	3.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.184
C2	0.000	0.000	0.278
N3	0.000	0.000	1.448
H4	0.000	1.029	-1.565
H5	0.891	-0.515	-1.565
H6	-0.891	-0.515	-1.565

	C1	C2	N3	H4	H5	H6
C1		1.4623	2.6320	1.0974	1.0974	1.0974
C2	1.4623		1.1697	2.1107	2.1107	2.1107
N3	2.6320	1.1697		3.1834	3.1834	3.1834
H4	1.0974	2.1107	3.1834		1.7830	1.7830
H5	1.0974	2.1107	3.1834	1.7830		1.7830
H6	1.0974	2.1107	3.1834	1.7830	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.280
C2	C1	H5	110.280	C2	C1	H6	110.280
H4	C1	H5	108.651	H4	C1	H6	108.651
H5	C1	H6	108.651

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B97D3/6-31G**

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	-0.397
2	C	0.330
3	N	-0.454
4	H	0.174
5	H	0.174
6	H	0.174

	x	y	z	Total
	0.000	0.000	-3.795	3.795
CHELPG
AIM
ESP

<r²>	45.422
(<r²>)^1/2	6.740

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B97D3/6-31G**

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)