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	hartrees
Energy at 0K	-132.732449
Energy at 298.15K	-132.735039
HF Energy	-132.732449
Nuclear repulsion energy	58.427150

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	3074	3074	2.76	196.04	0.00	0.01
2	A₁	2386	2386	12.26	79.37	0.14	0.25
3	A₁	1380	1380	2.29	5.53	0.44	0.61
4	A₁	951	951	1.27	5.79	0.05	0.09
5	E	3166	3166	0.55	57.02	0.75	0.86
5	E	3166	3166	0.55	56.94	0.75	0.86
6	E	1446	1446	11.17	5.17	0.75	0.86
6	E	1446	1446	11.17	5.18	0.75	0.86
7	E	1040	1040	2.09	0.09	0.75	0.86
7	E	1040	1040	2.09	0.09	0.75	0.86
8	E	377	377	0.45	1.38	0.75	0.86
8	E	376	376	0.45	1.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.177
C2	0.000	0.000	0.278
N3	0.000	0.000	1.436
H4	0.000	1.029	-1.551
H5	0.892	-0.515	-1.551
H6	-0.892	-0.515	-1.551

	C1	C2	N3	H4	H5	H6
C1		1.4553	2.6135	1.0952	1.0952	1.0952
C2	1.4553		1.1582	2.0989	2.0989	2.0989
N3	2.6135	1.1582		3.1597	3.1597	3.1597
H4	1.0952	2.0989	3.1597		1.7830	1.7830
H5	1.0952	2.0989	3.1597	1.7830		1.7830
H6	1.0952	2.0989	3.1597	1.7830	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.959
C2	C1	H5	109.959	C2	C1	H6	109.959
H4	C1	H5	108.979	H4	C1	H6	108.979
H5	C1	H6	108.979

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: mPW1PW91/daug-cc-pVDZ

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	0.559
2	C	-0.165
3	N	-0.195
4	H	-0.066
5	H	-0.066
6	H	-0.066

	x	y	z	Total
	0.000	0.000	-4.058	4.058
CHELPG
AIM
ESP

<r²>	45.277
(<r²>)^1/2	6.729

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: mPW1PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)