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	hartrees
Energy at 0K	-132.725469
Energy at 298.15K	-132.728092
HF Energy	-132.725469
Nuclear repulsion energy	58.765410

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	3079	2956	2.50	153.47	0.00	0.00
2	A₁	2404	2308	10.13	54.33	0.27	0.43
3	A₁	1407	1351	4.09	7.63	0.65	0.79
4	A₁	950	912	1.50	3.59	0.15	0.26
5	E	3161	3035	0.98	65.70	0.75	0.86
5	E	3161	3035	0.98	65.70	0.75	0.86
6	E	1474	1415	12.11	10.45	0.75	0.86
6	E	1474	1415	12.11	10.45	0.75	0.86
7	E	1057	1015	3.20	0.00	0.75	0.86
7	E	1057	1015	3.20	0.00	0.75	0.86
8	E	392	376	0.21	3.59	0.75	0.86
8	E	392	376	0.21	3.59	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	1.023	-1.546
H5	0.886	-0.511	-1.546
H6	-0.886	-0.511	-1.546

	C1	C2	N3	H4	H5	H6
C1		1.4497	2.5989	1.0889	1.0889	1.0889
C2	1.4497		1.1492	2.0911	2.0911	2.0911
N3	2.5989	1.1492		3.1442	3.1442	3.1442
H4	1.0889	2.0911	3.1442		1.7711	1.7711
H5	1.0889	2.0911	3.1442	1.7711		1.7711
H6	1.0889	2.0911	3.1442	1.7711	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.104
C2	C1	H5	110.104	C2	C1	H6	110.104
H4	C1	H5	108.831	H4	C1	H6	108.831
H5	C1	H6	108.831

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B1B95/6-311G**

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	-0.294
2	C	0.039
3	N	-0.261
4	H	0.172
5	H	0.172
6	H	0.172

	x	y	z	Total
	0.000	0.000	-3.886	3.886
CHELPG
AIM
ESP

<r²>	44.758
(<r²>)^1/2	6.690

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)