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	hartrees
Energy at 0K	-132.636190
Energy at 298.15K	-132.638805
HF Energy	-132.636190
Nuclear repulsion energy	58.725358

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	3072	2948	1.90	171.78	0.00	0.00
2	A₁	2402	2305	11.45	64.12	0.24	0.38
3	A₁	1407	1350	5.41	7.20	0.61	0.76
4	A₁	950	911	1.29	3.46	0.10	0.19
5	E	3155	3027	0.30	62.39	0.75	0.86
5	E	3155	3027	0.30	62.39	0.75	0.86
6	E	1470	1410	13.44	9.46	0.75	0.86
6	E	1470	1410	13.44	9.47	0.75	0.86
7	E	1057	1014	2.72	0.00	0.75	0.86
7	E	1057	1014	2.72	0.00	0.75	0.86
8	E	388	372	0.16	4.69	0.75	0.86
8	E	388	372	0.16	4.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.171
C2	0.000	0.000	0.278
N3	0.000	0.000	1.428
H4	0.000	1.025	-1.546
H5	0.888	-0.512	-1.546
H6	-0.888	-0.512	-1.546

	C1	C2	N3	H4	H5	H6
C1		1.4497	2.5996	1.0912	1.0912	1.0912
C2	1.4497		1.1500	2.0926	2.0926	2.0926
N3	2.5996	1.1500		3.1461	3.1461	3.1461
H4	1.0912	2.0926	3.1461		1.7750	1.7750
H5	1.0912	2.0926	3.1461	1.7750		1.7750
H6	1.0912	2.0926	3.1461	1.7750	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.091
C2	C1	H5	110.091	C2	C1	H6	110.091
H4	C1	H5	108.844	H4	C1	H6	108.844
H5	C1	H6	108.844

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: PBE1PBE/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	-0.414
2	C	0.008
3	N	-0.097
4	H	0.168
5	H	0.168
6	H	0.168

	x	y	z	Total
	0.000	0.000	-4.009	4.009
CHELPG
AIM
ESP

<r²>	44.938
(<r²>)^1/2	6.704

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: PBE1PBE/TZVP

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)