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	hartrees
Energy at 0K	-132.700015
Energy at 298.15K	-132.702642
HF Energy	-132.700015
Nuclear repulsion energy	58.677973

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	3083	2953	2.10	131.27	0.00	0.00
2	A₁	2406	2304	10.17	51.16	0.25	0.40
3	A₁	1403	1344	2.12	9.61	0.58	0.73
4	A₁	950	910	1.20	4.04	0.15	0.26
5	E	3172	3037	0.43	61.90	0.75	0.86
5	E	3172	3037	0.43	61.90	0.75	0.86
6	E	1470	1408	9.47	12.88	0.75	0.86
6	E	1470	1408	9.47	12.88	0.75	0.86
7	E	1054	1009	3.19	0.03	0.75	0.86
7	E	1054	1009	3.19	0.03	0.75	0.86
8	E	397	380	0.69	2.54	0.75	0.86
8	E	397	380	0.69	2.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.172
C2	0.000	0.000	0.278
N3	0.000	0.000	1.430
H4	0.000	1.023	-1.549
H5	0.886	-0.511	-1.549
H6	-0.886	-0.511	-1.549

	C1	C2	N3	H4	H5	H6
C1		1.4506	2.6025	1.0901	1.0901	1.0901
C2	1.4506		1.1520	2.0939	2.0939	2.0939
N3	2.6025	1.1520		3.1497	3.1497	3.1497
H4	1.0901	2.0939	3.1497		1.7719	1.7719
H5	1.0901	2.0939	3.1497	1.7719		1.7719
H6	1.0901	2.0939	3.1497	1.7719	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.204
C2	C1	H5	110.204	C2	C1	H6	110.204
H4	C1	H5	108.728	H4	C1	H6	108.728
H5	C1	H6	108.728

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B1B95/6-31G(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	-0.519
2	C	0.255
3	N	-0.300
4	H	0.188
5	H	0.188
6	H	0.188

	x	y	z	Total
	0.000	0.000	-3.840	3.840
CHELPG
AIM
ESP

<r²>	44.671
(<r²>)^1/2	6.684

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)