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	hartrees
Energy at 0K	-132.707964
Energy at 298.15K	-132.710552
HF Energy	-132.707964
Nuclear repulsion energy	58.500358

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	3080	3080	2.55	200.19	0.00	0.01
2	A₁	2391	2391	11.99	78.35	0.14	0.25
3	A₁	1375	1375	2.10	5.39	0.47	0.64
4	A₁	952	952	1.31	6.01	0.05	0.10
5	E	3172	3172	0.47	57.38	0.75	0.86
5	E	3172	3172	0.47	57.40	0.75	0.86
6	E	1443	1443	10.94	5.28	0.75	0.86
6	E	1443	1443	10.94	5.28	0.75	0.86
7	E	1037	1037	2.03	0.08	0.75	0.86
7	E	1037	1037	2.03	0.08	0.75	0.86
8	E	376	376	0.46	1.34	0.75	0.86
8	E	376	376	0.46	1.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.176
C2	0.000	0.000	0.277
N3	0.000	0.000	1.434
H4	0.000	1.028	-1.549
H5	0.890	-0.514	-1.549
H6	-0.890	-0.514	-1.549

	C1	C2	N3	H4	H5	H6
C1		1.4536	2.6105	1.0934	1.0934	1.0934
C2	1.4536		1.1569	2.0959	2.0959	2.0959
N3	2.6105	1.1569		3.1555	3.1555	3.1555
H4	1.0934	2.0959	3.1555		1.7803	1.7803
H5	1.0934	2.0959	3.1555	1.7803		1.7803
H6	1.0934	2.0959	3.1555	1.7803	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.941
C2	C1	H5	109.941	C2	C1	H6	109.941
H4	C1	H5	108.997	H4	C1	H6	108.997
H5	C1	H6	108.997

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B1B95/daug-cc-pVDZ

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	0.774
2	C	-0.111
3	N	-0.189
4	H	-0.158
5	H	-0.158
6	H	-0.158

	x	y	z	Total
	0.000	0.000	-4.032	4.032
CHELPG
AIM
ESP

<r²>	45.190
(<r²>)^1/2	6.722

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B1B95/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)