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	hartrees
Energy at 0K	-132.697955
Energy at 298.15K	-132.700546
HF Energy	-132.527112
Nuclear repulsion energy	58.520990

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	3079	3079	2.79	173.06	0.00	0.00
2	A₁	2304	2304	3.44	54.76	0.21	0.35
3	A₁	1425	1425	1.48	4.83	0.50	0.67
4	A₁	931	931	1.35	4.82	0.09	0.16
5	E	3156	3156	0.80	57.67	0.75	0.86
5	E	3156	3156	0.80	57.67	0.75	0.86
6	E	1491	1491	10.29	7.06	0.75	0.86
6	E	1491	1491	10.29	7.06	0.75	0.86
7	E	1070	1070	1.53	0.00	0.75	0.86
7	E	1070	1070	1.53	0.00	0.75	0.86
8	E	377	377	0.46	2.58	0.75	0.86
8	E	377	377	0.46	2.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.178
C2	0.000	0.000	0.279
N3	0.000	0.000	1.435
H4	0.000	1.022	-1.551
H5	0.885	-0.511	-1.551
H6	-0.885	-0.511	-1.551

	C1	C2	N3	H4	H5	H6
C1		1.4569	2.6134	1.0874	1.0874	1.0874
C2	1.4569		1.1566	2.0955	2.0955	2.0955
N3	2.6134	1.1566		3.1561	3.1561	3.1561
H4	1.0874	2.0955	3.1561		1.7693	1.7693
H5	1.0874	2.0955	3.1561	1.7693		1.7693
H6	1.0874	2.0955	3.1561	1.7693	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.048
C2	C1	H5	110.048	C2	C1	H6	110.048
H4	C1	H5	108.888	H4	C1	H6	108.888
H5	C1	H6	108.888

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B2PLYP/Def2TZVPP

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	-0.135
2	C	-0.197
3	N	-0.039
4	H	0.124
5	H	0.124
6	H	0.124

	x	y	z	Total
	0.000	0.000	-3.958	3.958
CHELPG
AIM
ESP

<r²>	45.305
(<r²>)^1/2	6.731

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)