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	hartrees
Energy at 0K	-132.630541
Energy at 298.15K	-132.633095
HF Energy	-132.630541
Nuclear repulsion energy	57.772505

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	3004	3004	6.12	150.45	0.00	0.00
2	A₁	2249	2249	6.69	47.53	0.31	0.47
3	A₁	1438	1438	8.38	18.63	0.60	0.75
4	A₁	919	919	1.31	3.86	0.19	0.32
5	E	3087	3087	5.32	74.70	0.75	0.86
5	E	3087	3087	5.32	74.71	0.75	0.86
6	E	1493	1493	13.96	20.99	0.75	0.86
6	E	1493	1493	13.95	20.99	0.75	0.86
7	E	1078	1078	3.64	0.08	0.75	0.86
7	E	1078	1078	3.64	0.08	0.75	0.86
8	E	362	362	0.02	4.65	0.75	0.86
8	E	362	362	0.02	4.65	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.187
C2	0.000	0.000	0.275
N3	0.000	0.000	1.457
H4	0.000	1.028	-1.575
H5	0.891	-0.514	-1.575
H6	-0.891	-0.514	-1.575

	C1	C2	N3	H4	H5	H6
C1		1.4622	2.6440	1.0990	1.0990	1.0990
C2	1.4622		1.1818	2.1162	2.1162	2.1162
N3	2.6440	1.1818		3.2010	3.2010	3.2010
H4	1.0990	2.1162	3.2010		1.7814	1.7814
H5	1.0990	2.1162	3.2010	1.7814		1.7814
H6	1.0990	2.1162	3.2010	1.7814	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.635
C2	C1	H5	110.635	C2	C1	H6	110.635
H4	C1	H5	108.283	H4	C1	H6	108.283
H5	C1	H6	108.283

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	-0.479
2	C	0.157
3	N	-0.294
4	H	0.205
5	H	0.205
6	H	0.205

	x	y	z	Total
	0.000	0.000	-3.841	3.841
CHELPG
AIM
ESP

<r²>	45.874
(<r²>)^1/2	6.773

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)