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	hartrees
Energy at 0K	-188.043784
Energy at 298.15K	-188.048636
HF Energy	-188.043784
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3562	3562	3.17
2	A'	3079	3079	10.73
3	A'	2384	2384	2.62
4	A'	1681	1681	24.52
5	A'	1471	1471	7.49
6	A'	1369	1369	10.28
7	A'	1141	1141	12.02
8	A'	938	938	123.27
9	A'	850	850	74.11
10	A'	583	583	8.46
11	A'	220	220	13.07
12	A"	3646	3646	8.01
13	A"	3127	3127	3.19
14	A"	1394	1394	0.00
15	A"	1200	1200	0.04
16	A"	904	904	0.06
17	A"	405	405	7.85
18	A"	275	275	52.71

Atom	x (Å)	y (Å)	z (Å)
N1	-1.448	0.726	0.000
C2	0.000	0.825	0.000
C3	0.719	-0.466	0.000
N4	1.244	-1.493	0.000
H5	-1.765	0.212	0.813
H6	-1.765	0.212	-0.813
H7	0.325	1.393	0.877
H8	0.325	1.393	-0.877

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4517	2.4735	3.4887	1.0132	1.0132	2.0877	2.0877
C2	1.4517		1.4780	2.6306	2.0378	2.0378	1.0940	1.0940
C3	2.4735	1.4780		1.1530	2.7000	2.7000	2.0926	2.0926
N4	3.4887	2.6306	1.1530		3.5524	3.5524	3.1525	3.1525
H5	1.0132	2.0378	2.7000	3.5524		1.6269	2.4013	2.9360
H6	1.0132	2.0378	2.7000	3.5524	1.6269		2.9360	2.4013
H7	2.0877	1.0940	2.0926	3.1525	2.4013	2.9360		1.7541
H8	2.0877	1.0940	2.0926	3.1525	2.9360	2.4013	1.7541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.191	N1	C2	H7	109.384
N1	C2	H8	109.384	C2	N1	H5	110.262
C2	N1	H6	110.262	C2	C3	N4	177.980
C3	C2	H7	107.973	C3	C2	H8	107.973
H5	N1	H6	106.816	H7	C2	H8	106.585

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.549
2	C	-0.284
3	C	0.227
4	N	-0.309
5	H	0.271
6	H	0.271
7	H	0.186
8	H	0.186

	x	y	z	Total
	-1.647	2.068	0.000	2.643
CHELPG
AIM
ESP

	x	y	z
x	4.894	-0.908	0.000
y	-0.908	5.281	0.000
z	0.000	0.000	3.814

<r²>	82.373
(<r²>)^1/2	9.076

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)