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	hartrees
Energy at 0K	-132.716893
Energy at 298.15K	-132.719424
HF Energy	-132.716893
Nuclear repulsion energy	57.830248

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	2979	2963	5.10	179.57	0.01	0.01
2	A₁	2262	2250	8.99	77.05	0.21	0.35
3	A₁	1375	1368	2.16	12.50	0.63	0.77
4	A₁	899	894	0.88	4.08	0.11	0.20
5	E	3049	3033	1.83	74.78	0.75	0.86
5	E	3049	3033	1.83	74.78	0.75	0.86
6	E	1441	1434	11.81	10.31	0.75	0.86
6	E	1441	1434	11.81	10.31	0.75	0.86
7	E	1030	1025	1.91	0.00	0.75	0.86
7	E	1030	1025	1.91	0.00	0.75	0.86
8	E	362	360	0.05	4.41	0.75	0.86
8	E	362	360	0.05	4.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.189
C2	0.000	0.000	0.279
N3	0.000	0.000	1.453
H4	0.000	1.033	-1.571
H5	0.895	-0.516	-1.571
H6	-0.895	-0.516	-1.571

	C1	C2	N3	H4	H5	H6
C1		1.4687	2.6423	1.1012	1.1012	1.1012
C2	1.4687		1.1736	2.1192	2.1192	2.1192
N3	2.6423	1.1736		3.1956	3.1956	3.1956
H4	1.1012	2.1192	3.1956		1.7890	1.7890
H5	1.1012	2.1192	3.1956	1.7890		1.7890
H6	1.1012	2.1192	3.1956	1.7890	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.286
C2	C1	H5	110.286	C2	C1	H6	110.286
H4	C1	H5	108.645	H4	C1	H6	108.645
H5	C1	H6	108.645

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: BLYP/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	-0.498
2	C	0.406
3	N	-0.490
4	H	0.194
5	H	0.194
6	H	0.194

	x	y	z	Total
	0.000	0.000	-4.040	4.040
CHELPG
AIM
ESP

<r²>	46.233
(<r²>)^1/2	6.799

All results from a given calculation for CH3CN (Acetonitrile)

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

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)