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	hartrees
Energy at 0K	-188.168131
Energy at 298.15K	-188.172942
HF Energy	-188.168131
Nuclear repulsion energy	103.273842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3508	3386	2.91
2	A'	3058	2953	10.41
3	A'	2349	2268	3.30
4	A'	1675	1617	29.02
5	A'	1469	1418	8.54
6	A'	1374	1326	9.31
7	A'	1097	1059	15.98
8	A'	912	881	96.72
9	A'	823	794	110.88
10	A'	571	551	12.58
11	A'	218	210	11.77
12	A"	3589	3465	6.48
13	A"	3093	2986	3.46
14	A"	1388	1340	0.01
15	A"	1199	1158	0.00
16	A"	897	866	0.01
17	A"	394	380	11.72
18	A"	270	260	52.64

Atom	x (Å)	y (Å)	z (Å)
N1	-1.454	0.721	0.000
C2	0.000	0.821	0.000
C3	0.724	-0.465	0.000
N4	1.252	-1.489	0.000
H5	-1.787	0.225	0.818
H6	-1.787	0.225	-0.818
H7	0.320	1.392	0.874
H8	0.320	1.392	-0.874

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4572	2.4798	3.4932	1.0131	1.0131	2.0884	2.0884
C2	1.4572		1.4758	2.6273	2.0537	2.0537	1.0920	1.0920
C3	2.4798	1.4758		1.1519	2.7299	2.7299	2.0913	2.0913
N4	3.4932	2.6273	1.1519		3.5835	3.5835	3.1509	3.1509
H5	1.0131	2.0537	2.7299	3.5835		1.6367	2.4091	2.9438
H6	1.0131	2.0537	2.7299	3.5835	1.6367		2.9438	2.4091
H7	2.0884	1.0920	2.0913	3.1509	2.4091	2.9438		1.7485
H8	2.0884	1.0920	2.0913	3.1509	2.9438	2.4091	1.7485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.451	N1	C2	H7	109.182
N1	C2	H8	109.182	C2	N1	H5	111.209
C2	N1	H6	111.209	C2	C3	N4	177.857
C3	C2	H7	108.132	C3	C2	H8	108.132
H5	N1	H6	107.759	H7	C2	H8	106.381

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B3LYP/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	-0.398
2	C	-0.236
3	C	-0.009
4	N	-0.124
5	H	0.209
6	H	0.209
7	H	0.175
8	H	0.175

	x	y	z	Total
	-1.635	2.086	0.000	2.651
CHELPG
AIM
ESP

	x	y	z
x	5.347	-1.138	0.000
y	-1.138	5.891	0.000
z	0.000	0.000	4.030

<r²>	83.253
(<r²>)^1/2	9.124

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)