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	hartrees
Energy at 0K	-132.808811
Energy at 298.15K	-132.811402
HF Energy	-132.808811
Nuclear repulsion energy	58.671502

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	3049	3049	2.92	194.02	0.00	0.01
2	A₁	2363	2363	11.09	81.74	0.14	0.25
3	A₁	1413	1413	1.73	6.42	0.38	0.55
4	A₁	927	927	1.22	5.08	0.05	0.09
5	E	3116	3116	0.80	58.17	0.75	0.86
5	E	3116	3116	0.80	58.21	0.75	0.86
6	E	1475	1475	10.46	5.25	0.75	0.86
6	E	1475	1475	10.46	5.22	0.75	0.86
7	E	1063	1063	1.84	0.09	0.75	0.86
7	E	1063	1063	1.84	0.09	0.75	0.86
8	E	380	380	0.62	1.33	0.75	0.86
8	E	380	380	0.62	1.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.175
C2	0.000	0.000	0.281
N3	0.000	0.000	1.430
H4	0.000	1.023	-1.550
H5	0.886	-0.511	-1.550
H6	-0.886	-0.511	-1.550

	C1	C2	N3	H4	H5	H6
C1		1.4554	2.6047	1.0892	1.0892	1.0892
C2	1.4554		1.1493	2.0968	2.0968	2.0968
N3	2.6047	1.1493		3.1505	3.1505	3.1505
H4	1.0892	2.0968	3.1505		1.7711	1.7711
H5	1.0892	2.0968	3.1505	1.7711		1.7711
H6	1.0892	2.0968	3.1505	1.7711	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.150
C2	C1	H5	110.150	C2	C1	H6	110.150
H4	C1	H5	108.784	H4	C1	H6	108.784
H5	C1	H6	108.784

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B3LYP/daug-cc-pVTZ

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	-0.189
3	N	-0.731
4	H	0.352
5	H	0.352
6	H	0.352

	x	y	z	Total
	0.000	0.000	-4.039	4.039
CHELPG
AIM
ESP

<r²>	45.169
(<r²>)^1/2	6.721

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B3LYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)