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	hartrees
Energy at 0K	-132.627496
Energy at 298.15K
HF Energy	-132.481511
Nuclear repulsion energy	58.029144

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	3084	2955	3.75	148.79	0.00	0.00
2	A₁	2306	2210	2.22	42.67	0.27	0.42
3	A₁	1404	1345	0.97	7.44	0.60	0.75
4	A₁	940	901	1.59	4.52	0.17	0.29
5	E	3175	3042	0.79	69.37	0.75	0.86
5	E	3175	3042	0.79	69.37	0.75	0.86
6	E	1465	1404	10.55	12.69	0.75	0.86
6	E	1465	1404	10.55	12.69	0.75	0.86
7	E	1055	1011	2.23	0.00	0.75	0.86
7	E	1055	1011	2.23	0.00	0.75	0.86
8	E	376	361	0.16	2.83	0.75	0.86
8	E	376	361	0.16	2.83	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.186
C2	0.000	0.000	0.278
N3	0.000	0.000	1.447
H4	0.000	1.032	-1.563
H5	0.893	-0.516	-1.563
H6	-0.893	-0.516	-1.563

	C1	C2	N3	H4	H5	H6
C1		1.4640	2.6330	1.0986	1.0986	1.0986
C2	1.4640		1.1690	2.1108	2.1108	2.1108
N3	2.6330	1.1690		3.1824	3.1824	3.1824
H4	1.0986	2.1108	3.1824		1.7869	1.7869
H5	1.0986	2.1108	3.1824	1.7869		1.7869
H6	1.0986	2.1108	3.1824	1.7869	1.7869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.099
C2	C1	H5	110.099	C2	C1	H6	110.099
H4	C1	H5	108.836	H4	C1	H6	108.836
H5	C1	H6	108.836

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

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	-0.001
2	C	-0.151
3	N	-0.103
4	H	0.085
5	H	0.085
6	H	0.085

	x	y	z	Total
	0.000	0.000	-3.690	3.690
CHELPG
AIM
ESP

<r²>	45.607
(<r²>)^1/2	6.753

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)