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	hartrees
Energy at 0K	-187.938786
Energy at 298.15K	-187.943622
HF Energy	-187.938786
Nuclear repulsion energy	103.601864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3552	3408	4.27
2	A'	3078	2953	8.93
3	A'	2378	2282	3.93
4	A'	1677	1609	31.36
5	A'	1459	1400	10.64
6	A'	1370	1315	9.02
7	A'	1130	1084	14.94
8	A'	931	893	86.92
9	A'	834	800	121.57
10	A'	579	556	13.49
11	A'	218	210	11.95
12	A"	3638	3491	9.22
13	A"	3118	2992	2.12
14	A"	1390	1334	0.01
15	A"	1198	1149	0.00
16	A"	896	859	0.00
17	A"	399	383	12.09
18	A"	272	261	53.69

Atom	x (Å)	y (Å)	z (Å)
N1	-1.444	0.724	0.000
C2	0.000	0.818	0.000
C3	0.717	-0.465	0.000
N4	1.243	-1.489	0.000
H5	-1.777	0.228	0.817
H6	-1.777	0.228	-0.817
H7	0.328	1.387	0.874
H8	0.328	1.387	-0.874

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4472	2.4669	3.4811	1.0118	1.0118	2.0841	2.0841
C2	1.4472		1.4701	2.6209	2.0426	2.0426	1.0932	1.0932
C3	2.4669	1.4701		1.1511	2.7144	2.7144	2.0848	2.0848
N4	3.4811	2.6209	1.1511		3.5686	3.5686	3.1424	3.1424
H5	1.0118	2.0426	2.7144	3.5686		1.6338	2.4032	2.9379
H6	1.0118	2.0426	2.7144	3.5686	1.6338		2.9379	2.4032
H7	2.0841	1.0932	2.0848	3.1424	2.4032	2.9379		1.7482
H8	2.0841	1.0932	2.0848	3.1424	2.9379	2.4032	1.7482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.468	N1	C2	H7	109.455
N1	C2	H8	109.455	C2	N1	H5	111.096
C2	N1	H6	111.096	C2	C3	N4	177.964
C3	C2	H7	107.939	C3	C2	H8	107.939
H5	N1	H6	107.683	H7	C2	H8	106.173

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: PBE1PBE/TZVP

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	-0.401
2	C	-0.222
3	C	-0.060
4	N	-0.096
5	H	0.214
6	H	0.214
7	H	0.175
8	H	0.175

	x	y	z	Total
	-1.647	2.086	0.000	2.657
CHELPG
AIM
ESP

	x	y	z
x	5.242	-1.127	0.000
y	-1.127	5.838	0.000
z	0.000	0.000	3.967

<r²>	82.612
(<r²>)^1/2	9.089

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: PBE1PBE/TZVP

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)