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	hartrees
Energy at 0K	-187.054970
Energy at 298.15K	-187.059862
HF Energy	-187.054970
Nuclear repulsion energy	102.496030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3420	3300	0.31
2	A'	3074	2966	9.93
3	A'	2331	2250	0.24
4	A'	1724	1664	20.32
5	A'	1523	1470	12.11
6	A'	1390	1341	0.30
7	A'	1080	1042	19.04
8	A'	878	847	28.22
9	A'	692	668	216.73
10	A'	605	584	30.79
11	A'	234	226	9.52
12	A"	3520	3396	1.18
13	A"	3111	3002	3.87
14	A"	1406	1356	0.26
15	A"	1244	1200	0.00
16	A"	903	872	0.02
17	A"	454	438	13.24
18	A"	304	293	62.18

Atom	x (Å)	y (Å)	z (Å)
N1	-1.470	0.693	0.000
C2	0.000	0.831	0.000
C3	0.741	-0.448	0.000
N4	1.267	-1.487	0.000
H5	-1.813	0.220	0.840
H6	-1.813	0.220	-0.840
H7	0.298	1.409	0.881
H8	0.298	1.409	-0.881

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4761	2.4876	3.4989	1.0229	1.0229	2.1007	2.1007
C2	1.4761		1.4779	2.6415	2.0889	2.0889	1.0952	1.0952
C3	2.4876	1.4779		1.1647	2.7698	2.7698	2.1026	2.1026
N4	3.4989	2.6415	1.1647		3.6200	3.6200	3.1785	3.1785
H5	1.0229	2.0889	2.7698	3.6200		1.6796	2.4225	2.9712
H6	1.0229	2.0889	2.7698	3.6200	1.6796		2.9712	2.4225
H7	2.1007	1.0952	2.1026	3.1785	2.4225	2.9712		1.7622
H8	2.1007	1.0952	2.1026	3.1785	2.9712	2.4225	1.7622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.731	N1	C2	H7	108.664
N1	C2	H8	108.664	C2	N1	H5	112.145
C2	N1	H6	112.145	C2	C3	N4	176.774
C3	C2	H7	108.693	C3	C2	H8	108.693
H5	N1	H6	110.366	H7	C2	H8	107.136

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B3LYP/3-21G

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	-0.632
2	C	-0.295
3	C	0.319
4	N	-0.476
5	H	0.283
6	H	0.283
7	H	0.259
8	H	0.259

	x	y	z	Total
	-1.557	1.676	0.000	2.287
CHELPG
AIM
ESP

<r²>	83.503
(<r²>)^1/2	9.138

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)