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	hartrees
Energy at 0K	-187.054970
Energy at 298.15K	-187.059855
HF Energy	-187.054970
Nuclear repulsion energy	102.503336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3422	3302	0.33
2	A'	3073	2965	9.97
3	A'	2331	2249	0.24
4	A'	1724	1663	20.34
5	A'	1523	1469	12.11
6	A'	1389	1341	0.31
7	A'	1080	1042	18.90
8	A'	878	847	28.17
9	A'	688	664	215.99
10	A'	605	584	32.53
11	A'	234	226	9.61
12	A"	3522	3399	1.23
13	A"	3110	3001	3.89
14	A"	1406	1356	0.25
15	A"	1243	1200	0.00
16	A"	903	871	0.02
17	A"	454	438	12.90
18	A"	301	290	62.37

Atom	x (Å)	y (Å)	z (Å)
N1	-1.469	0.692	0.000
C2	0.000	0.831	0.000
C3	0.741	-0.448	0.000
N4	1.267	-1.487	0.000
H5	-1.812	0.221	0.840
H6	-1.812	0.221	-0.840
H7	0.297	1.410	0.881
H8	0.297	1.410	-0.881

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4758	2.4869	3.4981	1.0227	1.0227	2.1004	2.1004
C2	1.4758		1.4778	2.6415	2.0888	2.0888	1.0952	1.0952
C3	2.4869	1.4778		1.1647	2.7699	2.7699	2.1030	2.1030
N4	3.4981	2.6415	1.1647		3.6200	3.6200	3.1790	3.1790
H5	1.0227	2.0888	2.7699	3.6200		1.6800	2.4221	2.9710
H6	1.0227	2.0888	2.7699	3.6200	1.6800		2.9710	2.4221
H7	2.1004	1.0952	2.1030	3.1790	2.4221	2.9710		1.7621
H8	2.1004	1.0952	2.1030	3.1790	2.9710	2.4221	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.705	N1	C2	H7	108.656
N1	C2	H8	108.656	C2	N1	H5	112.172
C2	N1	H6	112.172	C2	C3	N4	176.764
C3	C2	H7	108.724	C3	C2	H8	108.724
H5	N1	H6	110.440	H7	C2	H8	107.116

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B3LYPultrafine/3-21G

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	-0.632
2	C	-0.295
3	C	0.319
4	N	-0.476
5	H	0.283
6	H	0.283
7	H	0.259
8	H	0.259

	x	y	z	Total
	-1.559	1.679	0.000	2.291
CHELPG
AIM
ESP

<r²>	83.487
(<r²>)^1/2	9.137

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)