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	hartrees
Energy at 0K	-188.051814
Energy at 298.15K	-188.056541
HF Energy	-188.051814
Nuclear repulsion energy	103.021505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3436	3383	2.65
2	A'	3001	2955	12.58
3	A'	2258	2224	4.10
4	A'	1641	1616	21.02
5	A'	1436	1414	6.17
6	A'	1331	1310	8.64
7	A'	1070	1054	15.84
8	A'	899	885	82.94
9	A'	821	808	74.91
10	A'	557	549	8.75
11	A'	209	205	10.20
12	A"	3516	3463	5.25
13	A"	3037	2990	3.70
14	A"	1359	1338	0.03
15	A"	1173	1155	0.03
16	A"	876	862	0.01
17	A"	377	371	8.25
18	A"	248	244	46.99

Atom	x (Å)	y (Å)	z (Å)
N1	-1.460	0.709	0.000
C2	0.000	0.830	0.000
C3	0.731	-0.451	0.000
N4	1.249	-1.489	0.000
H5	-1.767	0.185	0.815
H6	-1.767	0.185	-0.815
H7	0.311	1.406	0.878
H8	0.311	1.406	-0.878

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4652	2.4797	3.4890	1.0163	1.0163	2.0964	2.0964
C2	1.4652		1.4752	2.6344	2.0500	2.0500	1.0953	1.0953
C3	2.4797	1.4752		1.1602	2.7036	2.7036	2.0964	2.0964
N4	3.4890	2.6344	1.1602		3.5444	3.5444	3.1672	3.1672
H5	1.0163	2.0500	2.7036	3.5444		1.6294	2.4112	2.9456
H6	1.0163	2.0500	2.7036	3.5444	1.6294		2.9456	2.4112
H7	2.0964	1.0953	2.0964	3.1672	2.4112	2.9456		1.7570
H8	2.0964	1.0953	2.0964	3.1672	2.9456	2.4112	1.7570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.981	N1	C2	H7	109.066
N1	C2	H8	109.066	C2	N1	H5	110.092
C2	N1	H6	110.092	C2	C3	N4	176.784
C3	C2	H7	108.378	C3	C2	H8	108.378
H5	N1	H6	106.568	H7	C2	H8	106.651

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B97D3/aug-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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Number	Element	Mulliken
1	N	-0.383
2	C	0.277
3	C	0.160
4	N	-0.494
5	H	0.063
6	H	0.063
7	H	0.158
8	H	0.158

	x	y	z	Total
	-1.610	2.166	0.000	2.699
CHELPG
AIM
ESP

	x	y	z
x	6.497	-1.261	0.000
y	-1.261	6.839	0.000
z	0.000	0.000	4.846

<r²>	83.138
(<r²>)^1/2	9.118

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)