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	hartrees
Energy at 0K	-187.938559
Energy at 298.15K	-187.943273
HF Energy	-187.938559
Nuclear repulsion energy	102.860165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3417	3379	3.30
2	A'	2981	2947	9.29
3	A'	2250	2224	4.50
4	A'	1615	1597	21.98
5	A'	1409	1393	7.77
6	A'	1309	1294	6.90
7	A'	1076	1064	13.40
8	A'	900	890	67.02
9	A'	815	806	90.16
10	A'	554	547	9.47
11	A'	207	205	9.98
12	A"	3494	3455	7.23
13	A"	3016	2982	1.61
14	A"	1339	1324	0.04
15	A"	1155	1142	0.04
16	A"	861	852	0.01
17	A"	379	374	8.57
18	A"	248	246	46.56

Atom	x (Å)	y (Å)	z (Å)
N1	-1.460	0.716	0.000
C2	0.000	0.827	0.000
C3	0.729	-0.453	0.000
N4	1.251	-1.494	0.000
H5	-1.774	0.193	0.819
H6	-1.774	0.193	-0.819
H7	0.317	1.406	0.880
H8	0.317	1.406	-0.880

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4639	2.4814	3.4973	1.0212	1.0212	2.0994	2.0994
C2	1.4639		1.4736	2.6366	2.0541	2.0541	1.1002	1.1002
C3	2.4814	1.4736		1.1639	2.7112	2.7112	2.0979	2.0979
N4	3.4973	2.6366	1.1639		3.5587	3.5587	3.1707	3.1707
H5	1.0212	2.0541	2.7112	3.5587		1.6374	2.4181	2.9547
H6	1.0212	2.0541	2.7112	3.5587	1.6374		2.9547	2.4181
H7	2.0994	1.1002	2.0979	3.1707	2.4181	2.9547		1.7609
H8	2.0994	1.1002	2.0979	3.1707	2.9547	2.4181	1.7609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.288	N1	C2	H7	109.106
N1	C2	H8	109.106	C2	N1	H5	110.221
C2	N1	H6	110.221	C2	C3	N4	177.027
C3	C2	H7	108.325	C3	C2	H8	108.325
H5	N1	H6	106.581	H7	C2	H8	106.319

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: PBEPBEultrafine/aug-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	N	-0.373
2	C	0.044
3	C	0.120
4	N	-0.428
5	H	0.081
6	H	0.081
7	H	0.237
8	H	0.237

	x	y	z	Total
	-1.632	2.167	0.000	2.712
CHELPG
AIM
ESP

	x	y	z
x	6.564	-1.277	0.000
y	-1.277	6.917	0.000
z	0.000	0.000	4.892

<r²>	83.448
(<r²>)^1/2	9.135

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)