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	hartrees
Energy at 0K	-33.504367
Energy at 298.15K	-33.509146
HF Energy	-33.504367
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3532	0.47
2	A'	3091	3091	17.99
3	A'	2329	2329	3.62
4	A'	1718	1718	34.85
5	A'	1487	1487	9.07
6	A'	1376	1376	15.61
7	A'	1125	1125	13.86
8	A'	935	935	189.49
9	A'	843	843	50.74
10	A'	563	563	14.66
11	A'	212	212	12.95
12	A"	3620	3620	1.70
13	A"	3136	3136	9.53
14	A"	1398	1398	0.14
15	A"	1204	1204	0.00
16	A"	899	899	0.10
17	A"	385	385	16.19
18	A"	260	260	57.09

Atom	x (Å)	y (Å)	z (Å)
N1	-1.460	0.734	0.000
C2	0.000	0.835	0.000
C3	0.726	-0.474	0.000
N4	1.253	-1.506	0.000
H5	-1.779	0.222	0.819
H6	-1.779	0.222	-0.819
H7	0.327	1.398	0.880
H8	0.327	1.398	-0.880

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4637	2.4975	3.5188	1.0169	1.0169	2.0993	2.0993
C2	1.4637		1.4966	2.6555	2.0518	2.0518	1.0941	1.0941
C3	2.4975	1.4966		1.1593	2.7249	2.7249	2.1062	2.1062
N4	3.5188	2.6555	1.1593		3.5843	3.5843	3.1725	3.1725
H5	1.0169	2.0518	2.7249	3.5843		1.6373	2.4122	2.9494
H6	1.0169	2.0518	2.7249	3.5843	1.6373		2.9494	2.4122
H7	2.0993	1.0941	2.1062	3.1725	2.4122	2.9494		1.7592
H8	2.0993	1.0941	2.1062	3.1725	2.9494	2.4122	1.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.048	N1	C2	H7	109.469
N1	C2	H8	109.469	C2	N1	H5	110.305
C2	N1	H6	110.305	C2	C3	N4	178.071
C3	C2	H7	107.763	C3	C2	H8	107.763
H5	N1	H6	107.225	H7	C2	H8	107.020

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: wB97X-D/CEP-121G*

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	-0.652
2	C	-0.262
3	C	-0.162
4	N	-0.021
5	H	0.324
6	H	0.324
7	H	0.224
8	H	0.224

	x	y	z	Total
	-1.595	1.998	0.000	2.557
CHELPG
AIM
ESP

	x	y	z
x	5.000	-0.998	0.000
y	-0.998	5.539	0.000
z	0.000	0.000	3.900

<r²>	67.889
(<r²>)^1/2	8.239

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: wB97X-D/CEP-121G*

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)