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	hartrees
Energy at 0K	-132.027625
Energy at 298.15K	-132.030380
HF Energy	-132.027625
Nuclear repulsion energy	58.282238

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	3063	2947	1.81	116.57	0.00	0.00
2	A₁	2361	2271	2.42	36.01	0.30	0.46
3	A₁	1480	1424	12.63	17.60	0.62	0.77
4	A₁	927	891	1.85	2.86	0.19	0.32
5	E	3126	3007	1.63	64.42	0.75	0.86
5	E	3126	3007	1.63	64.42	0.75	0.86
6	E	1545	1486	14.15	21.88	0.75	0.86
6	E	1545	1486	14.15	21.88	0.75	0.86
7	E	1123	1080	4.79	0.00	0.75	0.86
7	E	1123	1080	4.79	0.00	0.75	0.86
8	E	458	440	0.13	3.80	0.75	0.86
8	E	458	440	0.13	3.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.179
C2	0.000	0.000	0.278
N3	0.000	0.000	1.441
H4	0.000	1.027	-1.560
H5	0.889	-0.513	-1.560
H6	-0.889	-0.513	-1.560

	C1	C2	N3	H4	H5	H6
C1		1.4567	2.6201	1.0952	1.0952	1.0952
C2	1.4567		1.1633	2.1055	2.1055	2.1055
N3	2.6201	1.1633		3.1723	3.1723	3.1723
H4	1.0952	2.1055	3.1723		1.7782	1.7782
H5	1.0952	2.1055	3.1723	1.7782		1.7782
H6	1.0952	2.1055	3.1723	1.7782	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.385
C2	C1	H5	110.385	C2	C1	H6	110.385
H4	C1	H5	108.542	H4	C1	H6	108.542
H5	C1	H6	108.542

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B3LYP/3-21G*

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	-0.609
2	C	0.324
3	N	-0.476
4	H	0.254
5	H	0.254
6	H	0.254

	x	y	z	Total
	0.000	0.000	-3.607	3.607
CHELPG
AIM
ESP

<r²>	45.273
(<r²>)^1/2	6.729

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)