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	hartrees
Energy at 0K	-188.125671
Energy at 298.15K	-188.130447
HF Energy	-188.125671
Nuclear repulsion energy	102.821931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3497	3393	3.65
2	A'	3062	2972	10.34
3	A'	2330	2261	3.58
4	A'	1651	1602	23.05
5	A'	1445	1403	6.84
6	A'	1341	1301	10.56
7	A'	1101	1069	13.80
8	A'	918	891	88.63
9	A'	827	803	84.19
10	A'	565	549	10.43
11	A'	213	207	11.61
12	A"	3579	3473	8.11
13	A"	3104	3012	2.57
14	A"	1370	1329	0.01
15	A"	1182	1147	0.02
16	A"	888	861	0.00
17	A"	382	371	8.14
18	A"	259	251	48.64

Atom	x (Å)	y (Å)	z (Å)
N1	-1.457	0.725	0.000
C2	0.000	0.828	0.000
C3	0.726	-0.464	0.000
N4	1.254	-1.498	0.000
H5	-1.785	0.216	0.818
H6	-1.785	0.216	-0.818
H7	0.319	1.400	0.882
H8	0.319	1.400	-0.882

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4606	2.4851	3.5056	1.0174	1.0174	2.0949	2.0949
C2	1.4606		1.4815	2.6426	2.0564	2.0564	1.0986	1.0986
C3	2.4851	1.4815		1.1616	2.7264	2.7264	2.1013	2.1013
N4	3.5056	2.6426	1.1616		3.5834	3.5834	3.1702	3.1702
H5	1.0174	2.0564	2.7264	3.5834		1.6357	2.4150	2.9526
H6	1.0174	2.0564	2.7264	3.5834	1.6357		2.9526	2.4150
H7	2.0949	1.0986	2.1013	3.1702	2.4150	2.9526		1.7641
H8	2.0949	1.0986	2.1013	3.1702	2.9526	2.4150	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.273	N1	C2	H7	109.069
N1	C2	H8	109.069	C2	N1	H5	110.905
C2	N1	H6	110.905	C2	C3	N4	177.713
C3	C2	H7	108.148	C3	C2	H8	108.148
H5	N1	H6	107.011	H7	C2	H8	106.807

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B3LYP/aug-cc-pVDZ

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	-0.108
2	C	1.095
3	C	-0.134
4	N	-0.186
5	H	-0.065
6	H	-0.065
7	H	-0.269
8	H	-0.269

	x	y	z	Total
	-1.634	2.203	0.000	2.743
CHELPG
AIM
ESP

	x	y	z
x	6.222	-1.198	0.000
y	-1.198	6.630	0.000
z	0.000	0.000	4.721

<r²>	83.807
(<r²>)^1/2	9.155

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)