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	hartrees
Energy at 0K	-132.739515
Energy at 298.15K	-132.742116
HF Energy	-132.739515
Nuclear repulsion energy	58.861751

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	3078	3078	2.11	192.80	0.00	0.01
2	A₁	2395	2395	12.20	78.49	0.14	0.25
3	A₁	1404	1404	2.23	5.56	0.41	0.58
4	A₁	945	945	1.11	5.47	0.05	0.09
5	E	3157	3157	0.35	56.43	0.75	0.86
5	E	3157	3157	0.35	56.44	0.75	0.86
6	E	1472	1472	10.90	5.15	0.75	0.86
6	E	1472	1472	10.90	5.13	0.75	0.86
7	E	1055	1055	2.10	0.09	0.75	0.86
7	E	1055	1055	2.10	0.09	0.75	0.86
8	E	385	385	0.57	1.31	0.75	0.86
8	E	385	385	0.57	1.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.170
C2	0.000	0.000	0.279
N3	0.000	0.000	1.425
H4	0.000	1.021	-1.543
H5	0.884	-0.510	-1.543
H6	-0.884	-0.510	-1.543

	C1	C2	N3	H4	H5	H6
C1		1.4489	2.5955	1.0866	1.0866	1.0866
C2	1.4489		1.1466	2.0878	2.0878	2.0878
N3	2.5955	1.1466		3.1385	3.1385	3.1385
H4	1.0866	2.0878	3.1385		1.7681	1.7681
H5	1.0866	2.0878	3.1385	1.7681		1.7681
H6	1.0866	2.0878	3.1385	1.7681	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.037
C2	C1	H5	110.037	C2	C1	H6	110.037
H4	C1	H5	108.899	H4	C1	H6	108.899
H5	C1	H6	108.899

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B1B95/daug-cc-pVTZ

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	-0.540
2	C	-0.326
3	N	-0.688
4	H	0.518
5	H	0.518
6	H	0.518

	x	y	z	Total
	0.000	0.000	-4.020	4.020
CHELPG
AIM
ESP

<r²>	44.777
(<r²>)^1/2	6.692

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B1B95/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)