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	hartrees
Energy at 0K	-188.115467
Energy at 298.15K	-188.120247
HF Energy	-188.115467
Nuclear repulsion energy	102.720805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3500	3369	1.60
2	A'	3075	2959	11.06
3	A'	2314	2228	3.79
4	A'	1684	1621	29.56
5	A'	1481	1426	6.64
6	A'	1362	1311	12.57
7	A'	1101	1060	15.66
8	A'	913	879	123.38
9	A'	836	805	82.17
10	A'	560	539	14.86
11	A'	210	202	10.87
12	A"	3591	3457	6.22
13	A"	3120	3003	3.82
14	A"	1387	1335	0.02
15	A"	1192	1147	0.01
16	A"	889	856	0.21
17	A"	392	377	18.06
18	A"	270	260	51.72

Atom	x (Å)	y (Å)	z (Å)
N1	-1.458	0.727	0.000
C2	0.000	0.830	0.000
C3	0.727	-0.463	0.000
N4	1.253	-1.503	0.000
H5	-1.782	0.218	0.820
H6	-1.782	0.218	-0.820
H7	0.316	1.399	0.880
H8	0.316	1.399	-0.880

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4613	2.4877	3.5103	1.0175	1.0175	2.0905	2.0905
C2	1.4613		1.4831	2.6486	2.0547	2.0547	1.0942	1.0942
C3	2.4877	1.4831		1.1661	2.7264	2.7264	2.0996	2.0996
N4	3.5103	2.6486	1.1661		3.5848	3.5848	3.1742	3.1742
H5	1.0175	2.0547	2.7264	3.5848		1.6393	2.4077	2.9465
H6	1.0175	2.0547	2.7264	3.5848	1.6393		2.9465	2.4077
H7	2.0905	1.0942	2.0996	3.1742	2.4077	2.9465		1.7598
H8	2.0905	1.0942	2.0996	3.1742	2.9465	2.4077	1.7598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.316	N1	C2	H7	108.929
N1	C2	H8	108.929	C2	N1	H5	110.696
C2	N1	H6	110.696	C2	C3	N4	177.442
C3	C2	H7	108.154	C3	C2	H8	108.154
H5	N1	H6	107.328	H7	C2	H8	107.053

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: TPSSh/6-31+G**

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	-0.571
2	C	-0.267
3	C	0.263
4	N	-0.446
5	H	0.309
6	H	0.309
7	H	0.202
8	H	0.202

	x	y	z	Total
	-1.587	2.062	0.000	2.602
CHELPG
AIM
ESP

	x	y	z
x	5.638	-1.347	0.000
y	-1.347	6.291	0.000
z	0.000	0.000	4.104

<r²>	83.876
(<r²>)^1/2	9.158

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: TPSSh/6-31+G**

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)