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	hartrees
Energy at 0K	-188.033096
Energy at 298.15K	-188.037773
HF Energy	-188.033096
Nuclear repulsion energy	102.434611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3565	3429	3.55
2	A'	3067	2950	15.55
3	A'	2298	2211	1.01
4	A'	1713	1648	30.22
5	A'	1509	1452	11.38
6	A'	1400	1347	3.52
7	A'	1110	1068	27.00
8	A'	884	851	41.26
9	A'	619	595	190.85
10	A'	557	536	152.20
11	A'	212	204	9.66
12	A"	3685	3545	6.94
13	A"	3109	2991	6.60
14	A"	1387	1335	0.12
15	A"	1210	1164	0.60
16	A"	903	869	0.70
17	A"	390	375	18.74
18	A"	263	253	46.84

Atom	x (Å)	y (Å)	z (Å)
N1	-1.451	0.706	0.000
C2	0.000	0.826	0.000
C3	0.739	-0.462	0.000
N4	1.259	-1.513	0.000
H5	-1.859	0.328	0.845
H6	-1.859	0.328	-0.845
H7	0.312	1.405	0.877
H8	0.312	1.405	-0.877

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4555	2.4816	3.5020	1.0115	1.0115	2.0889	2.0889
C2	1.4555		1.4846	2.6563	2.1021	2.1021	1.0958	1.0958
C3	2.4816	1.4846		1.1729	2.8445	2.8445	2.1059	2.1059
N4	3.5020	2.6563	1.1729		3.7186	3.7186	3.1907	3.1907
H5	1.0115	2.1021	2.8445	3.7186		1.6892	2.4238	2.9726
H6	1.0115	2.1021	2.8445	3.7186	1.6892		2.9726	2.4238
H7	2.0889	1.0958	2.1059	3.1907	2.4238	2.9726		1.7531
H8	2.0889	1.0958	2.1059	3.1907	2.9726	2.4238	1.7531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.131	N1	C2	H7	109.100
N1	C2	H8	109.100	C2	N1	H5	115.707
C2	N1	H6	115.707	C2	C3	N4	176.420
C3	C2	H7	108.451	C3	C2	H8	108.451
H5	N1	H6	113.239	H7	C2	H8	106.240

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B3LYP/6-31G

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	-0.671
2	C	-0.175
3	C	0.124
4	N	-0.279
5	H	0.300
6	H	0.300
7	H	0.200
8	H	0.200

	x	y	z	Total
	-1.842	2.102	0.000	2.795
CHELPG
AIM
ESP

	x	y	z
x	4.575	-1.031	0.000
y	-1.031	4.860	0.000
z	0.000	0.000	3.387

<r²>	84.189
(<r²>)^1/2	9.175

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)