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	hartrees
Energy at 0K	-132.675461
Energy at 298.15K	-132.678033
HF Energy	-132.675461
Nuclear repulsion energy	58.188329

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	3000	3000	5.09	139.84	0.00	0.01
2	A₁	2295	2295	7.09	54.91	0.25	0.40
3	A₁	1376	1376	1.19	12.67	0.54	0.70
4	A₁	913	913	0.63	3.91	0.15	0.25
5	E	3079	3079	2.41	67.09	0.75	0.86
5	E	3079	3079	2.41	67.09	0.75	0.86
6	E	1443	1443	8.08	13.71	0.75	0.86
6	E	1443	1443	8.08	13.71	0.75	0.86
7	E	1035	1035	2.50	0.04	0.75	0.86
7	E	1035	1035	2.50	0.04	0.75	0.86
8	E	379	379	0.43	2.42	0.75	0.86
8	E	379	379	0.43	2.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.181
C2	0.000	0.000	0.279
N3	0.000	0.000	1.443
H4	0.000	1.029	-1.562
H5	0.891	-0.514	-1.562
H6	-0.891	-0.514	-1.562

	C1	C2	N3	H4	H5	H6
C1		1.4598	2.6245	1.0972	1.0972	1.0972
C2	1.4598		1.1647	2.1088	2.1088	2.1088
N3	2.6245	1.1647		3.1766	3.1766	3.1766
H4	1.0972	2.1088	3.1766		1.7823	1.7823
H5	1.0972	2.1088	3.1766	1.7823		1.7823
H6	1.0972	2.1088	3.1766	1.7823	1.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.311
C2	C1	H5	110.311	C2	C1	H6	110.311
H4	C1	H5	108.618	H4	C1	H6	108.618
H5	C1	H6	108.618

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B97D3/6-31G(2df,p)

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	-0.500
2	C	0.274
3	N	-0.309
4	H	0.179
5	H	0.179
6	H	0.179

	x	y	z	Total
	0.000	0.000	-3.784	3.784
CHELPG
AIM
ESP

<r²>	45.239
(<r²>)^1/2	6.726

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)