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	hartrees
Energy at 0K	-132.678798
Energy at 298.15K	-132.681423
HF Energy	-132.678798
Nuclear repulsion energy	57.928105

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	3094	3094	6.56	170.81	0.00	0.00
2	A₁	2335	2335	9.28	50.73	0.23	0.38
3	A₁	1466	1466	16.26	7.35	0.73	0.84
4	A₁	944	944	4.76	4.85	0.19	0.31
5	E	3200	3200	6.24	59.49	0.75	0.86
5	E	3200	3200	6.26	59.50	0.75	0.86
6	E	1520	1520	21.52	14.54	0.75	0.86
6	E	1520	1520	21.51	14.54	0.75	0.86
7	E	1095	1095	2.85	0.54	0.75	0.86
7	E	1095	1095	2.85	0.54	0.75	0.86
8	E	392	392	0.12	6.52	0.75	0.86
8	E	392	392	0.12	6.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.189
C2	0.000	0.000	0.278
N3	0.000	0.000	1.452
H4	0.000	1.026	-1.566
H5	0.888	-0.513	-1.566
H6	-0.888	-0.513	-1.566

	C1	C2	N3	H4	H5	H6
C1		1.4670	2.6419	1.0927	1.0927	1.0927
C2	1.4670		1.1749	2.1094	2.1094	2.1094
N3	2.6419	1.1749		3.1876	3.1876	3.1876
H4	1.0927	2.1094	3.1876		1.7769	1.7769
H5	1.0927	2.1094	3.1876	1.7769		1.7769
H6	1.0927	2.1094	3.1876	1.7769	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.132
C2	C1	H5	110.132	C2	C1	H6	110.132
H4	C1	H5	108.802	H4	C1	H6	108.802
H5	C1	H6	108.802

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: wB97X-D/LANL2DZ

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	-0.649
2	C	-0.061
3	N	-0.055
4	H	0.255
5	H	0.255
6	H	0.255

	x	y	z	Total
	0.000	0.000	-4.043	4.043
CHELPG
AIM
ESP

<r²>	45.834
(<r²>)^1/2	6.770

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: wB97X-D/LANL2DZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)