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	hartrees
Energy at 0K	-132.699749
Energy at 298.15K	-132.702348
HF Energy	-132.699749
Nuclear repulsion energy	58.517231

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	3090	2955	2.51	166.54	0.00	0.01
2	A₁	2402	2298	12.58	68.83	0.22	0.36
3	A₁	1410	1349	3.92	9.21	0.68	0.81
4	A₁	950	908	1.62	4.05	0.12	0.22
5	E	3179	3041	0.33	68.25	0.75	0.86
5	E	3179	3041	0.33	68.25	0.75	0.86
6	E	1477	1413	12.86	10.47	0.75	0.86
6	E	1477	1413	12.86	10.47	0.75	0.86
7	E	1055	1009	2.48	0.01	0.75	0.86
7	E	1055	1009	2.48	0.01	0.75	0.86
8	E	383	367	0.12	4.67	0.75	0.86
8	E	383	367	0.12	4.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.176
C2	0.000	0.000	0.278
N3	0.000	0.000	1.435
H4	0.000	1.024	-1.550
H5	0.887	-0.512	-1.550
H6	-0.887	-0.512	-1.550

	C1	C2	N3	H4	H5	H6
C1		1.4538	2.6111	1.0904	1.0904	1.0904
C2	1.4538		1.1573	2.0953	2.0953	2.0953
N3	2.6111	1.1573		3.1561	3.1561	3.1561
H4	1.0904	2.0953	3.1561		1.7739	1.7739
H5	1.0904	2.0953	3.1561	1.7739		1.7739
H6	1.0904	2.0953	3.1561	1.7739	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.067
C2	C1	H5	110.067	C2	C1	H6	110.067
H4	C1	H5	108.869	H4	C1	H6	108.869
H5	C1	H6	108.869

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B1B95/6-31+G**

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	-0.497
2	C	0.338
3	N	-0.467
4	H	0.209
5	H	0.209
6	H	0.209

	x	y	z	Total
	0.000	0.000	-4.054	4.054
CHELPG
AIM
ESP

<r²>	45.198
(<r²>)^1/2	6.723

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)