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	hartrees
Energy at 0K	-188.100379
Energy at 298.15K	-188.105203
HF Energy	-188.100379
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3551	3395	3.65
2	A'	3083	2948	9.82
3	A'	2385	2280	3.40
4	A'	1679	1606	24.93
5	A'	1475	1410	8.08
6	A'	1371	1311	9.27
7	A'	1131	1081	13.88
8	A'	931	890	105.27
9	A'	838	802	88.77
10	A'	580	554	10.02
11	A'	218	208	12.38
12	A"	3633	3474	7.91
13	A"	3125	2988	2.56
14	A"	1393	1331	0.00
15	A"	1203	1150	0.03
16	A"	902	863	0.03
17	A"	392	375	7.86
18	A"	263	251	50.35

Atom	x (Å)	y (Å)	z (Å)
N1	-1.446	0.721	0.000
C2	0.000	0.823	0.000
C3	0.719	-0.465	0.000
N4	1.243	-1.486	0.000
H5	-1.770	0.217	0.814
H6	-1.770	0.217	-0.814
H7	0.324	1.388	0.874
H8	0.324	1.388	-0.874

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4499	2.4695	3.4796	1.0105	1.0105	2.0840	2.0840
C2	1.4499		1.4752	2.6225	2.0403	2.0403	1.0901	1.0901
C3	2.4695	1.4752		1.1477	2.7068	2.7068	2.0863	2.0863
N4	3.4796	2.6225	1.1477		3.5560	3.5560	3.1414	3.1414
H5	1.0105	2.0403	2.7068	3.5560		1.6276	2.3999	2.9335
H6	1.0105	2.0403	2.7068	3.5560	1.6276		2.9335	2.3999
H7	2.0840	1.0901	2.0863	3.1414	2.3999	2.9335		1.7483
H8	2.0840	1.0901	2.0863	3.1414	2.9335	2.3999	1.7483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.178	N1	C2	H7	109.444
N1	C2	H8	109.444	C2	N1	H5	110.769
C2	N1	H6	110.769	C2	C3	N4	177.960
C3	C2	H7	107.899	C3	C2	H8	107.899
H5	N1	H6	107.286	H7	C2	H8	106.629

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: wB97X-D/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	-0.288
2	C	-0.025
3	C	-0.141
4	N	-0.051
5	H	0.136
6	H	0.136
7	H	0.116
8	H	0.116

	x	y	z	Total
	-1.675	2.163	0.000	2.735
CHELPG
AIM
ESP

	x	y	z
x	5.352	-0.987	0.000
y	-0.987	5.760	0.000
z	0.000	0.000	4.140

<r²>	82.368
(<r²>)^1/2	9.076

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)