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	hartrees
Energy at 0K	-132.630548
Energy at 298.15K	-132.633106
HF Energy	-132.630548
Nuclear repulsion energy	58.278793

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	2986	2952	2.48	182.41	0.00	0.01
2	A₁	2289	2263	9.00	68.60	0.24	0.39
3	A₁	1361	1346	5.91	9.73	0.58	0.73
4	A₁	924	913	0.47	3.67	0.10	0.19
5	E	3061	3026	0.56	67.22	0.75	0.86
5	E	3061	3026	0.56	67.22	0.75	0.86
6	E	1424	1408	12.62	10.21	0.75	0.86
6	E	1424	1408	12.62	10.21	0.75	0.86
7	E	1021	1009	2.71	0.01	0.75	0.86
7	E	1021	1009	2.71	0.01	0.75	0.86
8	E	371	367	0.02	4.27	0.75	0.86
8	E	371	367	0.02	4.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.177
C2	0.000	0.000	0.277
N3	0.000	0.000	1.440
H4	0.000	1.031	-1.559
H5	0.893	-0.515	-1.559
H6	-0.893	-0.515	-1.559

	C1	C2	N3	H4	H5	H6
C1		1.4538	2.6174	1.0991	1.0991	1.0991
C2	1.4538		1.1636	2.1053	2.1053	2.1053
N3	2.6174	1.1636		3.1715	3.1715	3.1715
H4	1.0991	2.1053	3.1715		1.7852	1.7852
H5	1.0991	2.1053	3.1715	1.7852		1.7852
H6	1.0991	2.1053	3.1715	1.7852	1.7852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.333
C2	C1	H5	110.333	C2	C1	H6	110.333
H4	C1	H5	108.596	H4	C1	H6	108.596
H5	C1	H6	108.596

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: PBEPBEultrafine/TZVP

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	-0.426
2	C	-0.011
3	N	-0.072
4	H	0.170
5	H	0.170
6	H	0.170

	x	y	z	Total
	0.000	0.000	-3.952	3.952
CHELPG
AIM
ESP

<r²>	45.480
(<r²>)^1/2	6.744

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)