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	hartrees
Energy at 0K	-33.488638
Energy at 298.15K	-33.493415
HF Energy	-33.488638
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3556	3556	1.12
2	A'	3127	3127	20.08
3	A'	2373	2373	5.66
4	A'	1703	1703	29.84
5	A'	1480	1480	8.86
6	A'	1367	1367	17.88
7	A'	1129	1129	14.12
8	A'	933	933	177.76
9	A'	848	848	59.79
10	A'	563	563	16.93
11	A'	214	214	12.18
12	A"	3653	3653	3.79
13	A"	3177	3177	11.04
14	A"	1389	1389	0.30
15	A"	1197	1197	0.01
16	A"	894	894	0.09
17	A"	388	388	20.94
18	A"	268	268	57.99

Atom	x (Å)	y (Å)	z (Å)
N1	-1.463	0.741	0.000
C2	0.000	0.846	0.000
C3	0.728	-0.475	0.000
N4	1.255	-1.525	0.000
H5	-1.779	0.224	0.822
H6	-1.779	0.224	-0.822
H7	0.327	1.406	0.886
H8	0.327	1.406	-0.886

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4672	2.5061	3.5386	1.0208	1.0208	2.1059	2.1059
C2	1.4672		1.5084	2.6822	2.0558	2.0558	1.0982	1.0982
C3	2.5061	1.5084		1.1743	2.7290	2.7290	2.1180	2.1180
N4	3.5386	2.6822	1.1743		3.5968	3.5968	3.1994	3.1994
H5	1.0208	2.0558	2.7290	3.5968		1.6438	2.4162	2.9581
H6	1.0208	2.0558	2.7290	3.5968	1.6438		2.9581	2.4162
H7	2.1059	1.0982	2.1180	3.1994	2.4162	2.9581		1.7717
H8	2.1059	1.0982	2.1180	3.1994	2.9581	2.4162	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.743	N1	C2	H7	109.504
N1	C2	H8	109.504	C2	N1	H5	110.143
C2	N1	H6	110.143	C2	C3	N4	177.826
C3	C2	H7	107.654	C3	C2	H8	107.654
H5	N1	H6	107.250	H7	C2	H8	107.530

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: wB97X-D/CEP-31G*

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	-0.539
2	C	-0.128
3	C	-0.648
4	N	0.385
5	H	0.285
6	H	0.285
7	H	0.180
8	H	0.180

	x	y	z	Total
	-1.559	1.944	0.000	2.492
CHELPG
AIM
ESP

	x	y	z
x	4.835	-1.026	0.000
y	-1.026	5.302	0.000
z	0.000	0.000	3.715

<r²>	68.451
(<r²>)^1/2	8.274

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: wB97X-D/CEP-31G*

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)