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	hartrees
Energy at 0K	-188.046814
Energy at 298.15K	-188.051541
HF Energy	-188.046814
Nuclear repulsion energy	103.028223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3441	3396	2.56
2	A'	2994	2955	12.80
3	A'	2258	2229	4.00
4	A'	1640	1618	22.28
5	A'	1437	1419	6.41
6	A'	1330	1312	8.83
7	A'	1072	1058	15.33
8	A'	898	886	85.82
9	A'	819	809	75.89
10	A'	558	551	9.12
11	A'	209	207	10.38
12	A"	3520	3475	5.42
13	A"	3030	2991	3.91
14	A"	1357	1340	0.02
15	A"	1169	1154	0.03
16	A"	876	865	0.01
17	A"	378	373	9.12
18	A"	251	248	47.45

Atom	x (Å)	y (Å)	z (Å)
N1	-1.459	0.708	0.000
C2	0.000	0.831	0.000
C3	0.732	-0.450	0.000
N4	1.248	-1.489	0.000
H5	-1.766	0.184	0.815
H6	-1.766	0.184	-0.815
H7	0.312	1.407	0.879
H8	0.312	1.407	-0.879

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4644	2.4784	3.4869	1.0169	1.0169	2.0966	2.0966
C2	1.4644		1.4757	2.6347	2.0504	2.0504	1.0955	1.0955
C3	2.4784	1.4757		1.1601	2.7030	2.7030	2.0970	2.0970
N4	3.4869	2.6347	1.1601		3.5425	3.5425	3.1678	3.1678
H5	1.0169	2.0504	2.7030	3.5425		1.6302	2.4122	2.9467
H6	1.0169	2.0504	2.7030	3.5425	1.6302		2.9467	2.4122
H7	2.0966	1.0955	2.0970	3.1678	2.4122	2.9467		1.7571
H8	2.0966	1.0955	2.0970	3.1678	2.9467	2.4122	1.7571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.236	N1	C2	H7	109.536
N1	C2	H8	109.536	C2	N1	H5	111.279
C2	N1	H6	111.279	C2	C3	N4	176.249
C3	C2	H7	107.684	C3	C2	H8	107.684
H5	N1	H6	107.584	H7	C2	H8	106.824

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.749
2	C	0.306
3	C	0.728
4	N	-0.954
5	H	0.197
6	H	0.197
7	H	0.138
8	H	0.138

	x	y	z	Total
	-1.612	2.174	0.000	2.706
CHELPG
AIM
ESP

	x	y	z
x	6.388	-1.281	0.000
y	-1.281	6.761	0.000
z	0.000	0.000	4.738

<r²>	83.116
(<r²>)^1/2	9.117

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)