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	hartrees
Energy at 0K	-187.967166
Energy at 298.15K	-187.971856
HF Energy	-187.967166
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3647	3647	6.73
2	A'	3090	3090	14.50
3	A'	2340	2340	0.81
4	A'	1728	1728	37.01
5	A'	1517	1517	14.79
6	A'	1415	1415	2.81
7	A'	1153	1153	31.75
8	A'	899	899	45.38
9	A'	610	610	92.33
10	A'	545	545	300.71
11	A'	214	214	10.38
12	A"	3773	3773	14.20
13	A"	3142	3142	5.54
14	A"	1397	1397	0.32
15	A"	1219	1219	1.22
16	A"	912	912	1.53
17	A"	391	391	17.86
18	A"	269	269	43.90

Atom	x (Å)	y (Å)	z (Å)
N1	-1.441	0.707	0.000
C2	0.000	0.823	0.000
C3	0.733	-0.468	0.000
N4	1.255	-1.514	0.000
H5	-1.867	0.365	0.846
H6	-1.867	0.365	-0.846
H7	0.318	1.396	0.876
H8	0.318	1.396	-0.876

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4452	2.4704	3.4921	1.0074	1.0074	2.0824	2.0824
C2	1.4452		1.4843	2.6521	2.1001	2.1001	1.0945	1.0945
C3	2.4704	1.4843		1.1687	2.8577	2.8577	2.1014	2.1014
N4	3.4921	2.6521	1.1687		3.7402	3.7402	3.1802	3.1802
H5	1.0074	2.1001	2.8577	3.7402		1.6929	2.4162	2.9672
H6	1.0074	2.1001	2.8577	3.7402	1.6929		2.9672	2.4162
H7	2.0824	1.0945	2.1014	3.1802	2.4162	2.9672		1.7522
H8	2.0824	1.0945	2.1014	3.1802	2.9672	2.4162	1.7522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.969	N1	C2	H7	109.380
N1	C2	H8	109.380	C2	N1	H5	116.670
C2	N1	H6	116.670	C2	C3	N4	176.966
C3	C2	H7	108.204	C3	C2	H8	108.204
H5	N1	H6	114.336	H7	C2	H8	106.351

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: wB97X-D/6-31G

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	-0.726
2	C	-0.216
3	C	0.132
4	N	-0.290
5	H	0.323
6	H	0.323
7	H	0.226
8	H	0.226

	x	y	z	Total
	-1.901	2.240	0.000	2.938
CHELPG
AIM
ESP

	x	y	z
x	4.402	-0.989	0.000
y	-0.989	4.766	0.000
z	0.000	0.000	3.336

<r²>	83.848
(<r²>)^1/2	9.157

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: wB97X-D/6-31G

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)