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	hartrees
Energy at 0K	-132.765813
Energy at 298.15K	-132.768400
HF Energy	-132.765813
Nuclear repulsion energy	58.281136

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	3058	2948	3.66	168.41	0.00	0.01
2	A₁	2365	2280	11.29	71.40	0.21	0.35
3	A₁	1415	1364	2.64	10.06	0.66	0.79
4	A₁	929	895	1.74	3.92	0.12	0.21
5	E	3135	3023	1.03	70.41	0.75	0.86
5	E	3135	3023	1.03	70.41	0.75	0.86
6	E	1479	1426	12.30	10.36	0.75	0.86
6	E	1479	1426	12.30	10.36	0.75	0.86
7	E	1061	1023	2.08	0.00	0.75	0.86
7	E	1061	1023	2.08	0.00	0.75	0.86
8	E	379	365	0.17	4.71	0.75	0.86
8	E	379	365	0.17	4.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.182
C2	0.000	0.000	0.280
N3	0.000	0.000	1.441
H4	0.000	1.027	-1.558
H5	0.889	-0.513	-1.558
H6	-0.889	-0.513	-1.558

	C1	C2	N3	H4	H5	H6
C1		1.4617	2.6227	1.0938	1.0938	1.0938
C2	1.4617		1.1610	2.1056	2.1056	2.1056
N3	2.6227	1.1610		3.1702	3.1702	3.1702
H4	1.0938	2.1056	3.1702		1.7786	1.7786
H5	1.0938	2.1056	3.1702	1.7786		1.7786
H6	1.0938	2.1056	3.1702	1.7786	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.136
C2	C1	H5	110.136	C2	C1	H6	110.136
H4	C1	H5	108.798	H4	C1	H6	108.798
H5	C1	H6	108.798

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B3LYP/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	-0.471
2	C	0.370
3	N	-0.491
4	H	0.197
5	H	0.197
6	H	0.197

	x	y	z	Total
	0.000	0.000	-4.080	4.080
CHELPG
AIM
ESP	0.001	0.000	4.072	4.072

<r²>	45.636
(<r²>)^1/2	6.755

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)