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	hartrees
Energy at 0K	-188.072968
Energy at 298.15K	-188.077827
HF Energy	-188.072968
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3557	3557	0.57
2	A'	3087	3087	13.32
3	A'	2387	2387	2.50
4	A'	1736	1736	35.26
5	A'	1487	1487	10.51
6	A'	1385	1385	9.25
7	A'	1140	1140	13.34
8	A'	942	942	157.73
9	A'	855	855	79.92
10	A'	583	583	11.62
11	A'	219	219	13.03
12	A"	3638	3638	2.65
13	A"	3130	3130	5.72
14	A"	1413	1413	0.04
15	A"	1220	1220	0.04
16	A"	909	909	0.00
17	A"	404	404	15.34
18	A"	279	279	56.52

Atom	x (Å)	y (Å)	z (Å)
N1	-1.448	0.723	0.000
C2	0.000	0.824	0.000
C3	0.722	-0.465	0.000
N4	1.243	-1.491	0.000
H5	-1.771	0.217	0.816
H6	-1.771	0.217	-0.816
H7	0.321	1.394	0.875
H8	0.321	1.394	-0.875

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4513	2.4737	3.4840	1.0122	1.0122	2.0842	2.0842
C2	1.4513		1.4777	2.6274	2.0417	2.0417	1.0924	1.0924
C3	2.4737	1.4777		1.1502	2.7102	2.7102	2.0938	2.0938
N4	3.4840	2.6274	1.1502		3.5588	3.5588	3.1526	3.1526
H5	1.0122	2.0417	2.7102	3.5588		1.6312	2.4003	2.9353
H6	1.0122	2.0417	2.7102	3.5588	1.6312		2.9353	2.4003
H7	2.0842	1.0924	2.0938	3.1526	2.4003	2.9353		1.7499
H8	2.0842	1.0924	2.0938	3.1526	2.9353	2.4003	1.7499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.244	N1	C2	H7	109.225
N1	C2	H8	109.225	C2	N1	H5	110.680
C2	N1	H6	110.680	C2	C3	N4	177.671
C3	C2	H7	108.173	C3	C2	H8	108.173
H5	N1	H6	107.367	H7	C2	H8	106.440

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: wB97X-D/6-311G*

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	-0.724
2	C	-0.339
3	C	0.095
4	N	-0.248
5	H	0.336
6	H	0.336
7	H	0.272
8	H	0.272

	x	y	z	Total
	-1.604	1.962	0.000	2.535
CHELPG
AIM
ESP

	x	y	z
x	4.809	-0.949	0.000
y	-0.949	5.280	0.000
z	0.000	0.000	3.712

<r²>	82.643
(<r²>)^1/2	9.091

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: wB97X-D/6-311G*

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)